CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8689_s0_p0 (3900)

Formula C₄₄H₅₀N₈

MW 690.93

InChIKey XRCKDTICIIHERM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 52

Number_Rings 12

Number_Bonds 113

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.49

logP 6.0866

PSA 61.08

MR 236.119

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.2748

PM7_Total_Energy_ev -7562.65295

PM7_Electronic_Energy_ev -107068.51767

PM7_Dipole_Debye 4.42294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.536

PM7_LUMO_Energy_ev 0.099

PM7_COSMO_Area_square_ang 557.25

PM7_COSMO_Volue_cubic_ang 855.36

PM7_Electron_Affinity_ev -0.099

PM7_Ionization_Energy_ev 7.536

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -3.7185

PM7_Electronigativity_ev 3.7185

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 1.8110336935166995

OPENEYE_Name (3~{R},3~{a}~{S},8~{b}~{R})-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]-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]indole

SMILES c1ccc2c(c1)C3(CCN(C3N2)C)c4cccc5c4NC6C5(CCN6C)C78c9cccc(c9NC7N(CC8)C)C12c3ccccc3NC1N(CC2)C

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

InChI 1/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3

InChI_3D 1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3/t37-,38-,39-,40+,41+,42+,43+,44+/m1/s1

AuxInfo 1/0/N:41,42,43,44,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,27,28,29,30,31,32,15,16,17,18,19,20,21,22,23,24,33,34,35,36,37,38,39,40,45,46,47,48,49,50,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;s5;s6;s3;s4;d7;d8;s9;s10;d11;d12;d13s15;d14s16;d17s19;d18s20;;;;;s25;s26;s27;s28;;;;;s15s17s25s33;s16s18s26s34;s19s27s35;s20s28s36s39;;;;;s21s33;s22s34;s23s35;s24s36;s29s33s41;s30s34s42;s31s35s43;s32s36s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s46;s47;s48;/rC:.0051,1.0055,0;2.4572,10.0522,0;;2.4623,11.0577,0;.0795,3.4235,0;2.3827,7.6342,0;.8736,1.5067,0;1.5887,9.551,0;.6734,2.6121,0;1.7888,8.4456,0;.4797,4.343,0;1.9826,6.7147,0;.8635,-.5043,0;1.5988,11.562,0;1.7426,.9967,0;.7197,10.061,0;1.6675,2.7202,0;.7947,8.3374,0;1.4816,4.4498,0;.9806,6.6079,0;1.7415,-.0079,0;.7208,11.0656,0;2.0782,3.6415,0;.3841,7.4162,0;3.2838,2.1191,0;-.8215,8.9386,0;2.0531,6.2687,0;.4091,4.789,0;4.2379,1.8138,0;-1.7756,9.2439,0;3.0017,6.5907,0;-.5395,4.467,0;3.2908,.4981,0;-.8285,10.5596,0;3.0228,4.9697,0;-.5605,6.088,0;2.6984,1.3061,0;-.2361,9.7516,0;2.066,5.2669,0;.3962,5.7908,0;5.0537,.2275,0;-2.5915,10.8302,0;4.601,5.8006,0;-2.1388,5.2571,0;2.6967,-.3194,0;-.2344,11.3771,0;3.0314,3.9591,0;-.5691,7.0986,0;4.2422,.8118,0;-1.7799,10.2459,0;3.6011,5.7877,0;-1.1388,5.27,0;-.4273,1.2566,0;2.8895,9.8011,0;-.4343,-.2478,0;2.8965,11.3055,0;-.4174,3.3683,0;2.8797,7.6894,0;.8754,2.0067,0;1.5868,9.051,0;.4717,2.1546,0;1.9906,8.903,0;.1838,4.746,0;2.2785,6.3117,0;.86,-1.0043,0;1.6023,12.062,0;2.8497,2.3672,0;3.4852,2.5768,0;-.3874,8.6905,0;-1.0229,8.4809,0;1.5566,6.21,0;1.9428,6.7564,0;.9057,4.8477,0;.5194,4.3013,0;4.3397,2.3033,0;4.7354,1.7637,0;-1.8774,8.7544,0;-2.2731,9.294,0;2.7925,7.0447,0;3.4315,6.8462,0;-.3302,4.0129,0;-.9692,4.2115,0;3.5855,.0942,0;-1.1233,10.9635,0;3.4999,4.8203,0;-1.0377,6.2374,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-2.8836,10.4244,0;-2.2993,11.236,0;-2.9973,11.1223,0;4.6075,5.3006,0;4.5946,6.3005,0;5.101,5.807,0;-2.1323,4.7572,0;-2.1452,5.7571,0;-2.6387,5.2507,0;2.8509,-.795,0;-.3887,11.8527,0;3.4382,3.6685,0;-.9759,7.3892,0;

Duplicates ChEBI8689_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p0.sdf

Formula	C₄₄H₅₀N₈
MW	690.93
InChIKey	XRCKDTICIIHERM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	52
Number_Rings	12
Number_Bonds	113
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.49
logP	6.0866
PSA	61.08
MR	236.119
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.2748
PM7_Total_Energy_ev	-7562.65295
PM7_Electronic_Energy_ev	-107068.51767
PM7_Dipole_Debye	4.42294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.536
PM7_LUMO_Energy_ev	0.099
PM7_COSMO_Area_square_ang	557.25
PM7_COSMO_Volue_cubic_ang	855.36
PM7_Electron_Affinity_ev	-0.099
PM7_Ionization_Energy_ev	7.536
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-3.7185
PM7_Electronigativity_ev	3.7185
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	1.8110336935166995
OPENEYE_Name	(3~{R},3~{a}~{S},8~{b}~{R})-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]-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]indole
SMILES	c1ccc2c(c1)C3(CCN(C3N2)C)c4cccc5c4NC6C5(CCN6C)C78c9cccc(c9NC7N(CC8)C)C12c3ccccc3NC1N(CC2)C
Canonical_SMILES	CN1CC[C@]2([C@H]1Nc1c2cccc1[C@@]12CCN([C@H]1Nc1c2cccc1)C)[C@]12CCN([C@H]1Nc1c2cccc1[C@@]12CCN([C@H]1Nc1c2cccc1)C)C
InChI	1/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3
InChI_3D	1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3/t37-,38-,39-,40+,41+,42+,43+,44+/m1/s1
AuxInfo	1/0/N:41,42,43,44,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,27,28,29,30,31,32,15,16,17,18,19,20,21,22,23,24,33,34,35,36,37,38,39,40,45,46,47,48,49,50,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;s5;s6;s3;s4;d7;d8;s9;s10;d11;d12;d13s15;d14s16;d17s19;d18s20;;;;;s25;s26;s27;s28;;;;;s15s17s25s33;s16s18s26s34;s19s27s35;s20s28s36s39;;;;;s21s33;s22s34;s23s35;s24s36;s29s33s41;s30s34s42;s31s35s43;s32s36s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s46;s47;s48;/rC:.0051,1.0055,0;2.4572,10.0522,0;;2.4623,11.0577,0;.0795,3.4235,0;2.3827,7.6342,0;.8736,1.5067,0;1.5887,9.551,0;.6734,2.6121,0;1.7888,8.4456,0;.4797,4.343,0;1.9826,6.7147,0;.8635,-.5043,0;1.5988,11.562,0;1.7426,.9967,0;.7197,10.061,0;1.6675,2.7202,0;.7947,8.3374,0;1.4816,4.4498,0;.9806,6.6079,0;1.7415,-.0079,0;.7208,11.0656,0;2.0782,3.6415,0;.3841,7.4162,0;3.2838,2.1191,0;-.8215,8.9386,0;2.0531,6.2687,0;.4091,4.789,0;4.2379,1.8138,0;-1.7756,9.2439,0;3.0017,6.5907,0;-.5395,4.467,0;3.2908,.4981,0;-.8285,10.5596,0;3.0228,4.9697,0;-.5605,6.088,0;2.6984,1.3061,0;-.2361,9.7516,0;2.066,5.2669,0;.3962,5.7908,0;5.0537,.2275,0;-2.5915,10.8302,0;4.601,5.8006,0;-2.1388,5.2571,0;2.6967,-.3194,0;-.2344,11.3771,0;3.0314,3.9591,0;-.5691,7.0986,0;4.2422,.8118,0;-1.7799,10.2459,0;3.6011,5.7877,0;-1.1388,5.27,0;-.4273,1.2566,0;2.8895,9.8011,0;-.4343,-.2478,0;2.8965,11.3055,0;-.4174,3.3683,0;2.8797,7.6894,0;.8754,2.0067,0;1.5868,9.051,0;.4717,2.1546,0;1.9906,8.903,0;.1838,4.746,0;2.2785,6.3117,0;.86,-1.0043,0;1.6023,12.062,0;2.8497,2.3672,0;3.4852,2.5768,0;-.3874,8.6905,0;-1.0229,8.4809,0;1.5566,6.21,0;1.9428,6.7564,0;.9057,4.8477,0;.5194,4.3013,0;4.3397,2.3033,0;4.7354,1.7637,0;-1.8774,8.7544,0;-2.2731,9.294,0;2.7925,7.0447,0;3.4315,6.8462,0;-.3302,4.0129,0;-.9692,4.2115,0;3.5855,.0942,0;-1.1233,10.9635,0;3.4999,4.8203,0;-1.0377,6.2374,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-2.8836,10.4244,0;-2.2993,11.236,0;-2.9973,11.1223,0;4.6075,5.3006,0;4.5946,6.3005,0;5.101,5.807,0;-2.1323,4.7572,0;-2.1452,5.7571,0;-2.6387,5.2507,0;2.8509,-.795,0;-.3887,11.8527,0;3.4382,3.6685,0;-.9759,7.3892,0;
Duplicates	ChEBI8689_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p0.sdf