CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109558_p0 (10276)

Formula C₃₈H₅₂N₁₂O₆

MW 772.91

InChIKey REWOHHJQBNXQPY-PMQFKJMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 18

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.38

logP 3.1154

PSA 200.8

MR 214.598

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.40581

PM7_Total_Energy_ev -9374.61751

PM7_Electronic_Energy_ev -95339.80191

PM7_Dipole_Debye 0.76958

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 829.81

PM7_COSMO_Volue_cubic_ang 935.14

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.0056037964458806

OPENEYE_Name (~{E})-~{N},~{N}'-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]but-2-enediamide

SMILES c1c(cn(c1C(=O)NCCCN(C)C)C)NC(=O)c2cc(cn2C)NC(=O)C=CC(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCN(C)C

Canonical_SMILES CN(CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)/C=C/C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCCN(C)C)C)C)C

InChI 1/C38H52N12O6/c1-45(2)15-9-13-39-35(53)29-19-27(23-47(29)5)43-37(55)31-17-25(21-49(31)7)41-33(51)11-12-34(52)42-26-18-32(50(8)22-26)38(56)44-28-20-30(48(6)24-28)36(54)40-14-10-16-46(3)4/h11-12,17-24H,9-10,13-16H2,1-8H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,55)(H,44,56)/f/h39-44H

InChI_3D 1S/C38H52N12O6/c1-45(2)15-9-13-39-35(53)29-19-27(23-47(29)5)43-37(55)31-17-25(21-49(31)7)41-33(51)11-12-34(52)42-26-18-32(50(8)22-26)38(56)44-28-20-30(48(6)24-28)36(54)40-14-10-16-46(3)4/h11-12,17-24H,9-10,13-16H2,1-8H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,55)(H,44,56)/b12-11+

AuxInfo 1/1/N:29,30,31,32,25,26,27,28,33,34,17,18,35,36,37,38,3,4,1,2,7,8,5,6,11,12,9,10,13,14,15,16,23,24,21,22,19,20,47,48,45,46,43,44,49,50,39,40,41,42,55,56,53,54,51,52/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)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1d5;s2d6;s3d7;s4d8;d1;d2;d3;d4;;w17;s15;s16;s13;s14;s17;s18;;;;;;;;;;;s33;s34;s33;s34;s5s13s25;s6s14s26;s7s15s27;s8s16s28;s9s19;s10s20;s11s23;s12s24;s21s35;s22s36;s29s30s37;s31s32s38;d19;d20;d21;d22;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;/rC:;-.794,-13.215,0;3.2968,-3.0731,0;.6799,-9.7411,0;1.3133,.9518,0;.5139,-14.1742,0;4.9188,-3.0776,0;2.3019,-9.7457,0;1.0015,0,0;.2075,-13.2207,0;4.1061,-3.6631,0;1.4925,-9.1557,0;-.3065,.9518,0;-1.1058,-14.1651,0;3.6099,-2.1234,0;.9876,-10.6925,0;3.233,-6.1606,0;2.3656,-6.6582,0;3.0231,-1.3137,0;.3962,-11.4989,0;-1.2577,1.2604,0;-2.7734,-14.6957,0;3.2359,-5.1606,0;2.3628,-7.6582,0;.4993,2.5426,0;-.3091,-15.7604,0;5.1981,-1.3126,0;2.5712,-11.5123,0;-5.479,4.4511,0;-6.0136,2.8036,0;-8.0632,-14.5615,0;-7.538,-16.212,0;-3.3684,2.8557,0;-5.4183,-14.6286,0;-2.4172,2.5471,0;-4.4654,-14.3254,0;-4.3195,3.1644,0;-6.3713,-14.9319,0;.5008,1.5426,0;-.3019,-14.7604,0;4.6103,-2.1216,0;1.9879,-10.7,0;2.0284,-1.417,0;.7989,-12.4143,0;4.1033,-4.6631,0;1.4953,-8.1557,0;-1.466,2.2385,0;-3.5125,-14.0221,0;-5.2707,3.473,0;-7.3242,-15.2351,0;3.4309,-.4006,0;-.5978,-11.39,0;-2.0006,.591,0;-2.9873,-15.6726,0;2.3713,-4.6582,0;3.2274,-8.1606,0;-.2944,-.4041,0;-1.0861,-12.8092,0;2.8209,-3.2262,0;.2048,-9.5853,0;1.789,1.1056,0;.9888,-14.3307,0;5.3938,-3.2336,0;2.7778,-9.5925,0;3.6653,-6.4118,0;1.9333,-6.4069,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-.8091,-15.7568,0;.1909,-15.764,0;-.3127,-16.2604,0;4.7936,-1.0187,0;5.6026,-1.6066,0;5.492,-.9081,0;2.1651,-11.8039,0;2.9774,-11.2206,0;2.8629,-11.9184,0;-4.99,4.5552,0;-5.9681,4.3469,0;-5.5832,4.9401,0;-6.3483,3.175,0;-5.6789,2.4321,0;-6.385,2.4688,0;-7.7264,-14.192,0;-8.4001,-14.931,0;-8.4328,-14.2247,0;-8.0264,-16.1051,0;-7.0496,-16.3189,0;-7.6449,-16.7004,0;-3.2141,3.3313,0;-3.5227,2.3801,0;-5.57,-14.1522,0;-5.2667,-15.1051,0;-2.5715,2.0715,0;-2.2629,3.0227,0;-4.3138,-14.8018,0;-4.6171,-13.8489,0;-4.1652,3.64,0;-4.4739,2.6888,0;-6.5229,-14.4554,0;-6.2196,-15.4083,0;1.8245,-1.8735,0;1.2959,-12.4687,0;4.5356,-4.9143,0;1.063,-7.9045,0;-1.0946,2.5732,0;-3.4056,-13.5337,0;

Duplicates CHEMBL109558_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p0.sdf

Formula	C₃₈H₅₂N₁₂O₆
MW	772.91
InChIKey	REWOHHJQBNXQPY-PMQFKJMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	18
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.38
logP	3.1154
PSA	200.8
MR	214.598
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.40581
PM7_Total_Energy_ev	-9374.61751
PM7_Electronic_Energy_ev	-95339.80191
PM7_Dipole_Debye	0.76958
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	829.81
PM7_COSMO_Volue_cubic_ang	935.14
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.0056037964458806
OPENEYE_Name	(~{E})-~{N},~{N}'-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]but-2-enediamide
SMILES	c1c(cn(c1C(=O)NCCCN(C)C)C)NC(=O)c2cc(cn2C)NC(=O)C=CC(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCN(C)C
Canonical_SMILES	CN(CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)/C=C/C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCCN(C)C)C)C)C
InChI	1/C38H52N12O6/c1-45(2)15-9-13-39-35(53)29-19-27(23-47(29)5)43-37(55)31-17-25(21-49(31)7)41-33(51)11-12-34(52)42-26-18-32(50(8)22-26)38(56)44-28-20-30(48(6)24-28)36(54)40-14-10-16-46(3)4/h11-12,17-24H,9-10,13-16H2,1-8H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,55)(H,44,56)/f/h39-44H
InChI_3D	1S/C38H52N12O6/c1-45(2)15-9-13-39-35(53)29-19-27(23-47(29)5)43-37(55)31-17-25(21-49(31)7)41-33(51)11-12-34(52)42-26-18-32(50(8)22-26)38(56)44-28-20-30(48(6)24-28)36(54)40-14-10-16-46(3)4/h11-12,17-24H,9-10,13-16H2,1-8H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,55)(H,44,56)/b12-11+
AuxInfo	1/1/N:29,30,31,32,25,26,27,28,33,34,17,18,35,36,37,38,3,4,1,2,7,8,5,6,11,12,9,10,13,14,15,16,23,24,21,22,19,20,47,48,45,46,43,44,49,50,39,40,41,42,55,56,53,54,51,52/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)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1d5;s2d6;s3d7;s4d8;d1;d2;d3;d4;;w17;s15;s16;s13;s14;s17;s18;;;;;;;;;;;s33;s34;s33;s34;s5s13s25;s6s14s26;s7s15s27;s8s16s28;s9s19;s10s20;s11s23;s12s24;s21s35;s22s36;s29s30s37;s31s32s38;d19;d20;d21;d22;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;/rC:;-.794,-13.215,0;3.2968,-3.0731,0;.6799,-9.7411,0;1.3133,.9518,0;.5139,-14.1742,0;4.9188,-3.0776,0;2.3019,-9.7457,0;1.0015,0,0;.2075,-13.2207,0;4.1061,-3.6631,0;1.4925,-9.1557,0;-.3065,.9518,0;-1.1058,-14.1651,0;3.6099,-2.1234,0;.9876,-10.6925,0;3.233,-6.1606,0;2.3656,-6.6582,0;3.0231,-1.3137,0;.3962,-11.4989,0;-1.2577,1.2604,0;-2.7734,-14.6957,0;3.2359,-5.1606,0;2.3628,-7.6582,0;.4993,2.5426,0;-.3091,-15.7604,0;5.1981,-1.3126,0;2.5712,-11.5123,0;-5.479,4.4511,0;-6.0136,2.8036,0;-8.0632,-14.5615,0;-7.538,-16.212,0;-3.3684,2.8557,0;-5.4183,-14.6286,0;-2.4172,2.5471,0;-4.4654,-14.3254,0;-4.3195,3.1644,0;-6.3713,-14.9319,0;.5008,1.5426,0;-.3019,-14.7604,0;4.6103,-2.1216,0;1.9879,-10.7,0;2.0284,-1.417,0;.7989,-12.4143,0;4.1033,-4.6631,0;1.4953,-8.1557,0;-1.466,2.2385,0;-3.5125,-14.0221,0;-5.2707,3.473,0;-7.3242,-15.2351,0;3.4309,-.4006,0;-.5978,-11.39,0;-2.0006,.591,0;-2.9873,-15.6726,0;2.3713,-4.6582,0;3.2274,-8.1606,0;-.2944,-.4041,0;-1.0861,-12.8092,0;2.8209,-3.2262,0;.2048,-9.5853,0;1.789,1.1056,0;.9888,-14.3307,0;5.3938,-3.2336,0;2.7778,-9.5925,0;3.6653,-6.4118,0;1.9333,-6.4069,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-.8091,-15.7568,0;.1909,-15.764,0;-.3127,-16.2604,0;4.7936,-1.0187,0;5.6026,-1.6066,0;5.492,-.9081,0;2.1651,-11.8039,0;2.9774,-11.2206,0;2.8629,-11.9184,0;-4.99,4.5552,0;-5.9681,4.3469,0;-5.5832,4.9401,0;-6.3483,3.175,0;-5.6789,2.4321,0;-6.385,2.4688,0;-7.7264,-14.192,0;-8.4001,-14.931,0;-8.4328,-14.2247,0;-8.0264,-16.1051,0;-7.0496,-16.3189,0;-7.6449,-16.7004,0;-3.2141,3.3313,0;-3.5227,2.3801,0;-5.57,-14.1522,0;-5.2667,-15.1051,0;-2.5715,2.0715,0;-2.2629,3.0227,0;-4.3138,-14.8018,0;-4.6171,-13.8489,0;-4.1652,3.64,0;-4.4739,2.6888,0;-6.5229,-14.4554,0;-6.2196,-15.4083,0;1.8245,-1.8735,0;1.2959,-12.4687,0;4.5356,-4.9143,0;1.063,-7.9045,0;-1.0946,2.5732,0;-3.4056,-13.5337,0;
Duplicates	CHEMBL109558_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p0.sdf