CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8621_s0_p0 (3871)

Formula C₅₅H₆₂N₁₀

MW 863.16

InChIKey DVJSMVZSIBHXAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 65

Number_Rings 15

Number_Bonds 141

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 10

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.09

logP 7.5357

PSA 76.35

MR 294.7

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.14939

PM7_Total_Energy_ev -9449.19599

PM7_Electronic_Energy_ev -151381.27301

PM7_Dipole_Debye 4.51296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.715

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 672.89

PM7_COSMO_Volue_cubic_ang 1075.8

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 7.715

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -3.677

PM7_Electronigativity_ev 3.677

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 1.6741368251609707

OPENEYE_Name (3~{S},3~{a}~{R},8~{b}~{R})-5-[(3~{S},3~{a}~{R},8~{b}~{S})-5-[(3~{S},3~{a}~{R},8~{b}~{R})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-8~{b}-[(3~{S},3~{a}~{R},8~{b}~{R})-5-[(3~{S},3~{a}~{R},8~{b}~{S})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole

SMILES c1ccc2c(c1)C3(CCN(C3N2)C)c4cccc5c4NC6C5(CCN6C)c7cccc8c7NC9C8(CCN9C)C12c3cccc(c3NC1N(CC2)C)C12c3ccccc3NC1N(CC2)C

Canonical_SMILES CN1CC[C@]2([C@@H]1Nc1c2cccc1)c1cccc2c1N[C@H]1[C@]2(CCN1C)c1cccc2c1N[C@H]1[C@@]2(CCN1C)[C@]12CCN([C@H]1Nc1c2cccc1[C@@]12CCN([C@H]1Nc1c2cccc1)C)C

InChI 1/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3

InChI_3D 1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3/t46-,47-,48-,49-,50-,51-,52+,53+,54+,55+/m1/s1

AuxInfo 1/0/N:51,52,53,54,55,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,31,32,33,34,35,36,37,38,39,40,18,19,20,21,22,23,24,25,26,27,28,29,30,41,42,43,44,45,46,47,48,49,50,56,57,58,59,60,61,62,63,64,65/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;d5;s5;d6;d7;s6;s7;s3;s4;d8;d9;s10;d11;s12;s13;d14;d15;d16s18;d17s19;d20s21;d22s24;d23s25;;;;;;s31;s32;s33;s34;s35;;;;;;s18s20s31s41;s19s22s32s42;s21s23s33s43;s24s34s44;s25s35s45s49;;;;;;s26s41;s27s42;s28s43;s29s44;s30s45;s36s41s51;s37s42s52;s38s43s53;s39s44s54;s40s45s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s57;s58;s59;s60;/rC:.0051,1.0055,0;-3.3293,12.1548,0;;-3.9232,12.9662,0;.0795,3.4235,0;-1.9512,10.1666,0;-1.2987,5.4118,0;.8736,1.5067,0;-3.7295,11.2353,0;.6734,2.6121,0;.4797,4.343,0;-2.9111,10.4657,0;-.3387,5.1126,0;-1.726,9.1894,0;-1.5238,6.3889,0;.8635,-.5043,0;-4.9173,12.8581,0;1.7426,.9967,0;-4.7314,11.1285,0;1.6675,2.7202,0;1.4816,4.4498,0;-3.6461,9.7876,0;.3962,5.7908,0;-2.468,8.5077,0;-.7818,7.0706,0;1.7415,-.0079,0;-5.328,11.9368,0;2.0782,3.6415,0;-3.4283,8.8027,0;.1785,6.7756,0;3.2838,2.1191,0;-5.3029,9.3096,0;2.0531,6.2687,0;-1.8458,6.7055,0;-1.4041,8.8728,0;4.2379,1.8138,0;-6.2515,8.9877,0;3.0017,6.5907,0;-2.4169,5.8825,0;-.8329,9.6958,0;3.2908,.4981,0;-6.2726,10.6087,0;3.0228,4.9697,0;-3.3978,7.1732,0;.148,8.4051,0;2.6984,1.3061,0;-5.3158,10.3114,0;2.066,5.2669,0;-2.4519,7.5032,0;-.7979,8.0751,0;5.0537,.2275,0;-7.8508,9.7777,0;4.601,5.8006,0;-4.1725,5.5666,0;.9227,10.0117,0;2.6967,-.3194,0;-6.2812,11.6192,0;3.0314,3.9591,0;-4.0057,7.9805,0;.7559,7.5978,0;4.2422,.8118,0;-6.8509,9.7907,0;3.6011,5.7877,0;-3.3763,6.1716,0;.1265,9.4067,0;-.4273,1.2566,0;-2.8324,12.21,0;-.4343,-.2478,0;-3.7215,13.4237,0;-.4174,3.3683,0;-1.5845,10.5065,0;-1.6653,5.0718,0;.8754,2.0067,0;-3.4336,10.8323,0;.4717,2.1546,0;.1838,4.746,0;-3.021,10.9535,0;-.2288,4.6249,0;-1.2485,9.0414,0;-2.0013,6.537,0;.86,-1.0043,0;-5.2119,13.2621,0;2.8497,2.3672,0;3.4852,2.5768,0;-4.8064,9.3683,0;-5.1926,8.822,0;1.5566,6.21,0;1.9428,6.7564,0;-1.4815,7.048,0;-1.467,6.3791,0;-1.7683,8.5303,0;-1.7828,9.1993,0;4.3397,2.3033,0;4.7354,1.7637,0;-6.0423,8.5336,0;-6.6813,8.7321,0;2.7925,7.0447,0;3.4315,6.8462,0;-1.9786,5.6419,0;-2.6104,5.4215,0;-1.2712,9.9364,0;-.6394,10.1568,0;3.5855,.0942,0;-6.7498,10.7581,0;3.4999,4.8203,0;-3.8703,7.0095,0;.6205,8.5688,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-7.8444,9.2778,0;-7.8573,10.2777,0;-8.3508,9.7713,0;4.6075,5.3006,0;4.5946,6.3005,0;5.101,5.807,0;-4.475,5.9647,0;-4.5706,5.2641,0;-3.87,5.1685,0;.6202,10.4098,0;1.2252,9.6136,0;1.3208,10.3142,0;2.8509,-.795,0;-6.688,11.9098,0;3.4382,3.6685,0;-4.5056,7.9722,0;1.2558,7.6061,0;

Duplicates ChEBI8621_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8621_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8621_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8621_s0_p0.sdf

Formula	C₅₅H₆₂N₁₀
MW	863.16
InChIKey	DVJSMVZSIBHXAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	65
Number_Rings	15
Number_Bonds	141
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	10
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.09
logP	7.5357
PSA	76.35
MR	294.7
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.14939
PM7_Total_Energy_ev	-9449.19599
PM7_Electronic_Energy_ev	-151381.27301
PM7_Dipole_Debye	4.51296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.715
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	672.89
PM7_COSMO_Volue_cubic_ang	1075.8
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	7.715
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-3.677
PM7_Electronigativity_ev	3.677
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	1.6741368251609707
OPENEYE_Name	(3~{S},3~{a}~{R},8~{b}~{R})-5-[(3~{S},3~{a}~{R},8~{b}~{S})-5-[(3~{S},3~{a}~{R},8~{b}~{R})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-8~{b}-[(3~{S},3~{a}~{R},8~{b}~{R})-5-[(3~{S},3~{a}~{R},8~{b}~{S})-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indol-8~{b}-yl]-3-methyl-1,2,3~{a},4-tetrahydropyrrolo[2,3-b]indole
SMILES	c1ccc2c(c1)C3(CCN(C3N2)C)c4cccc5c4NC6C5(CCN6C)c7cccc8c7NC9C8(CCN9C)C12c3cccc(c3NC1N(CC2)C)C12c3ccccc3NC1N(CC2)C
Canonical_SMILES	CN1CC[C@]2([C@@H]1Nc1c2cccc1)c1cccc2c1N[C@H]1[C@]2(CCN1C)c1cccc2c1N[C@H]1[C@@]2(CCN1C)[C@]12CCN([C@H]1Nc1c2cccc1[C@@]12CCN([C@H]1Nc1c2cccc1)C)C
InChI	1/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3
InChI_3D	1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3/t46-,47-,48-,49-,50-,51-,52+,53+,54+,55+/m1/s1
AuxInfo	1/0/N:51,52,53,54,55,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,31,32,33,34,35,36,37,38,39,40,18,19,20,21,22,23,24,25,26,27,28,29,30,41,42,43,44,45,46,47,48,49,50,56,57,58,59,60,61,62,63,64,65/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;d5;s5;d6;d7;s6;s7;s3;s4;d8;d9;s10;d11;s12;s13;d14;d15;d16s18;d17s19;d20s21;d22s24;d23s25;;;;;;s31;s32;s33;s34;s35;;;;;;s18s20s31s41;s19s22s32s42;s21s23s33s43;s24s34s44;s25s35s45s49;;;;;;s26s41;s27s42;s28s43;s29s44;s30s45;s36s41s51;s37s42s52;s38s43s53;s39s44s54;s40s45s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s57;s58;s59;s60;/rC:.0051,1.0055,0;-3.3293,12.1548,0;;-3.9232,12.9662,0;.0795,3.4235,0;-1.9512,10.1666,0;-1.2987,5.4118,0;.8736,1.5067,0;-3.7295,11.2353,0;.6734,2.6121,0;.4797,4.343,0;-2.9111,10.4657,0;-.3387,5.1126,0;-1.726,9.1894,0;-1.5238,6.3889,0;.8635,-.5043,0;-4.9173,12.8581,0;1.7426,.9967,0;-4.7314,11.1285,0;1.6675,2.7202,0;1.4816,4.4498,0;-3.6461,9.7876,0;.3962,5.7908,0;-2.468,8.5077,0;-.7818,7.0706,0;1.7415,-.0079,0;-5.328,11.9368,0;2.0782,3.6415,0;-3.4283,8.8027,0;.1785,6.7756,0;3.2838,2.1191,0;-5.3029,9.3096,0;2.0531,6.2687,0;-1.8458,6.7055,0;-1.4041,8.8728,0;4.2379,1.8138,0;-6.2515,8.9877,0;3.0017,6.5907,0;-2.4169,5.8825,0;-.8329,9.6958,0;3.2908,.4981,0;-6.2726,10.6087,0;3.0228,4.9697,0;-3.3978,7.1732,0;.148,8.4051,0;2.6984,1.3061,0;-5.3158,10.3114,0;2.066,5.2669,0;-2.4519,7.5032,0;-.7979,8.0751,0;5.0537,.2275,0;-7.8508,9.7777,0;4.601,5.8006,0;-4.1725,5.5666,0;.9227,10.0117,0;2.6967,-.3194,0;-6.2812,11.6192,0;3.0314,3.9591,0;-4.0057,7.9805,0;.7559,7.5978,0;4.2422,.8118,0;-6.8509,9.7907,0;3.6011,5.7877,0;-3.3763,6.1716,0;.1265,9.4067,0;-.4273,1.2566,0;-2.8324,12.21,0;-.4343,-.2478,0;-3.7215,13.4237,0;-.4174,3.3683,0;-1.5845,10.5065,0;-1.6653,5.0718,0;.8754,2.0067,0;-3.4336,10.8323,0;.4717,2.1546,0;.1838,4.746,0;-3.021,10.9535,0;-.2288,4.6249,0;-1.2485,9.0414,0;-2.0013,6.537,0;.86,-1.0043,0;-5.2119,13.2621,0;2.8497,2.3672,0;3.4852,2.5768,0;-4.8064,9.3683,0;-5.1926,8.822,0;1.5566,6.21,0;1.9428,6.7564,0;-1.4815,7.048,0;-1.467,6.3791,0;-1.7683,8.5303,0;-1.7828,9.1993,0;4.3397,2.3033,0;4.7354,1.7637,0;-6.0423,8.5336,0;-6.6813,8.7321,0;2.7925,7.0447,0;3.4315,6.8462,0;-1.9786,5.6419,0;-2.6104,5.4215,0;-1.2712,9.9364,0;-.6394,10.1568,0;3.5855,.0942,0;-6.7498,10.7581,0;3.4999,4.8203,0;-3.8703,7.0095,0;.6205,8.5688,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-7.8444,9.2778,0;-7.8573,10.2777,0;-8.3508,9.7713,0;4.6075,5.3006,0;4.5946,6.3005,0;5.101,5.807,0;-4.475,5.9647,0;-4.5706,5.2641,0;-3.87,5.1685,0;.6202,10.4098,0;1.2252,9.6136,0;1.3208,10.3142,0;2.8509,-.795,0;-6.688,11.9098,0;3.4382,3.6685,0;-4.5056,7.9722,0;1.2558,7.6061,0;
Duplicates	ChEBI8621_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8621_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8621_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8621_s0_p0.sdf