CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8689_s0_p7 (3901)

Formula C₄₄H₅₄N₈

MW 694.96

InChIKey XRCKDTICIIHERM-AQCGAVEHNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 106

Number_Heavy_Atoms 52

Number_Rings 12

Number_Bonds 117

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 8

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 3

XLogP3 0

XLogP 6.49

logP 6.9434

PSA 65.88

MR 239.97

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1051.15767

PM7_Total_Energy_ev -7581.05188

PM7_Electronic_Energy_ev -109952.45357

PM7_Dipole_Debye 1.24671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.833

PM7_LUMO_Energy_ev -9.905

PM7_COSMO_Area_square_ang 561.37

PM7_COSMO_Volue_cubic_ang 869.16

PM7_Electron_Affinity_ev 9.905

PM7_Ionization_Energy_ev 17.833

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -13.869

PM7_Electronigativity_ev 13.869

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 24.262003153380423

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-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-5-[(3~{S},3~{a}~{R},8~{b}~{S})-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium

SMILES c1ccc2c(c1)C3(CC[NH+](C3N2)C)c4cccc5c4NC6C5(CC[NH+]6C)C78c9cccc(c9NC7[NH+](CC8)C)C12c3ccccc3NC1[NH+](CC2)C

Canonical_SMILES C[N@@H+]1CC[C@]2([C@H]1Nc1c2cccc1[C@@]12CC[N@@H+]([C@H]1Nc1c2cccc1)C)[C@]12CC[N@@H+]([C@H]1Nc1c2cccc1[C@@]12CC[N@@H+]([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/p+4/fC44H54N8/h49-52H/q+4

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/p+4/t37-,38-,39-,40+,41+,42+,43+,44+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;s50;s51;s52;/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;4.4543,-.1654,0;-2.1512,11.9561,0;4.9166,4.6336,0;-2.4544,6.4241,0;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;3.4432,.9743,0;-.981,10.0834,0;2.6214,4.6715,0;-.1592,6.3862,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;-2.6398,11.85,0;-1.6626,12.0621,0;-2.2573,12.4447,0;5.2464,5.0094,0;4.5869,4.2577,0;5.2925,4.3038,0;-2.7841,6.0483,0;-2.1246,6.8,0;-2.8302,6.7539,0;2.8509,-.795,0;-.3887,11.8527,0;3.4382,3.6685,0;-.9759,7.3892,0;4.7392,.8662,0;-2.277,10.1915,0;3.9683,6.127,0;-1.5061,4.9307,0;

Duplicates ChEBI8689_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p7.sdf

Formula	C₄₄H₅₄N₈
MW	694.96
InChIKey	XRCKDTICIIHERM-AQCGAVEHNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	106
Number_Heavy_Atoms	52
Number_Rings	12
Number_Bonds	117
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	8
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	3
XLogP3	0
XLogP	6.49
logP	6.9434
PSA	65.88
MR	239.97
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1051.15767
PM7_Total_Energy_ev	-7581.05188
PM7_Electronic_Energy_ev	-109952.45357
PM7_Dipole_Debye	1.24671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.833
PM7_LUMO_Energy_ev	-9.905
PM7_COSMO_Area_square_ang	561.37
PM7_COSMO_Volue_cubic_ang	869.16
PM7_Electron_Affinity_ev	9.905
PM7_Ionization_Energy_ev	17.833
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-13.869
PM7_Electronigativity_ev	13.869
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	24.262003153380423
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-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-5-[(3~{S},3~{a}~{R},8~{b}~{S})-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium-8~{b}-yl]-3-methyl-2,3,3~{a},4-tetrahydro-1~{H}-pyrrolo[2,3-b]indol-3-ium
SMILES	c1ccc2c(c1)C3(CC[NH+](C3N2)C)c4cccc5c4NC6C5(CC[NH+]6C)C78c9cccc(c9NC7[NH+](CC8)C)C12c3ccccc3NC1[NH+](CC2)C
Canonical_SMILES	C[N@@H+]1CC[C@]2([C@H]1Nc1c2cccc1[C@@]12CC[N@@H+]([C@H]1Nc1c2cccc1)C)[C@]12CC[N@@H+]([C@H]1Nc1c2cccc1[C@@]12CC[N@@H+]([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/p+4/fC44H54N8/h49-52H/q+4
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/p+4/t37-,38-,39-,40+,41+,42+,43+,44+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;s50;s51;s52;/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;4.4543,-.1654,0;-2.1512,11.9561,0;4.9166,4.6336,0;-2.4544,6.4241,0;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;3.4432,.9743,0;-.981,10.0834,0;2.6214,4.6715,0;-.1592,6.3862,0;4.943,-.0594,0;4.5604,-.6541,0;3.9657,-.2715,0;-2.6398,11.85,0;-1.6626,12.0621,0;-2.2573,12.4447,0;5.2464,5.0094,0;4.5869,4.2577,0;5.2925,4.3038,0;-2.7841,6.0483,0;-2.1246,6.8,0;-2.8302,6.7539,0;2.8509,-.795,0;-.3887,11.8527,0;3.4382,3.6685,0;-.9759,7.3892,0;4.7392,.8662,0;-2.277,10.1915,0;3.9683,6.127,0;-1.5061,4.9307,0;
Duplicates	ChEBI8689_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8689_s0_p7.sdf