CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111808 (12899)

Formula C₃₀H₃₈N₄O₂

MW 486.66

InChIKey CUHBJSYSJYOUJS-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 6.5902

PSA 80.99

MR 148.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.90965

PM7_Total_Energy_ev -5533.81116

PM7_Electronic_Energy_ev -55739.18181

PM7_Dipole_Debye 4.8577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 524.29

PM7_COSMO_Volue_cubic_ang 627.61

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.4269138457622805

OPENEYE_Name ~{N}-[(1~{S})-2-(dipentylamino)-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-1~{H}-indole-2-carboxamide

SMILES c1ccc2c(c1)cc([nH]2)C(=O)NC(C(=O)N(CCCCC)CCCCC)Cc3c[nH]c4c3cccc4

Canonical_SMILES CCCCCN(C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cc2c([nH]1)cccc2)CCCCC

InChI 1/C30H38N4O2/c1-3-5-11-17-34(18-12-6-4-2)30(36)28(20-23-21-31-26-16-10-8-14-24(23)26)33-29(35)27-19-22-13-7-9-15-25(22)32-27/h7-10,13-16,19,21,28,31-32H,3-6,11-12,17-18,20H2,1-2H3,(H,33,35)/f/h33H

InChI_3D 1S/C30H38N4O2/c1-3-5-11-17-34(18-12-6-4-2)30(36)28(20-23-21-31-26-16-10-8-14-24(23)26)33-29(35)27-19-22-13-7-9-15-25(22)32-27/h7-10,13-16,19,21,28,31-32H,3-6,11-12,17-18,20H2,1-2H3,(H,33,35)/t28-/m0/s1

AuxInfo 1/1/N:19,20,22,23,24,25,1,2,3,4,26,27,5,6,7,8,28,29,9,21,10,11,13,12,14,15,16,30,17,18,31,32,33,34,35,36/E:(1,2)(3,4)(5,6)(11,12)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6;d10s12;d7s11;d8s12;d9;s16;;;;s13;s19;s20;s22;s23;s24;s25;s26;s27;s18s21;s10s15;s14s16;s17s30;s18s28s29;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;/rC:;3.3206,-3.4932,0;0,1.0058,0;3.6314,-4.4498,0;.868,-.4978,0;3.9923,-2.7516,0;.868,1.5138,0;4.6139,-4.6647,0;2.6938,-.3125,0;6.6008,-2.9556,0;1.736,-.0012,0;4.9712,-2.9556,0;5.786,-2.3636,0;1.736,1.0058,0;5.2824,-3.9133,0;3.2858,.5023,0;4.2858,.5024,0;5.7858,.6364,0;10.9821,-1.3633,0;6.6515,6.1365,0;5.7859,-1.3636,0;10.116,-.8633,0;6.6516,5.1365,0;9.25,-.3634,0;6.6516,4.1365,0;8.3839,.1366,0;6.6517,3.1365,0;7.5178,.6365,0;6.6517,2.1365,0;5.7858,-.3636,0;6.2895,-3.9132,0;2.6938,1.3169,0;4.7858,-.3636,0;6.6518,1.1365,0;4.7857,1.3684,0;4.9197,1.1364,0;-.4327,-.2506,0;2.8317,-3.3886,0;-.4337,1.2545,0;3.2957,-4.8204,0;.8677,-.9978,0;3.8375,-2.2761,0;.868,2.0138,0;4.7684,-5.1402,0;2.8483,-.788,0;7.0763,-2.8011,0;11.232,-.9303,0;10.7321,-1.7963,0;11.4151,-1.6133,0;7.1515,6.1365,0;6.1515,6.1364,0;6.6515,6.6365,0;6.2859,-1.3636,0;5.2859,-1.3636,0;10.366,-.4303,0;9.866,-1.2964,0;6.1516,5.1364,0;7.1516,5.1365,0;9.4999,.0696,0;9,-.7964,0;6.1516,4.1364,0;7.1516,4.1365,0;8.6339,.5696,0;8.1339,-.2965,0;6.1517,3.1364,0;7.1517,3.1365,0;7.7678,1.0695,0;7.2679,.2035,0;6.1517,2.1364,0;7.1517,2.1365,0;6.2858,-.3636,0;6.5834,-4.3177,0;2.8483,1.7924,0;4.5359,-.7967,0;

Duplicates CHEMBL111808;CHEMBL444847

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111808.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111808.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111808.sdf

Formula	C₃₀H₃₈N₄O₂
MW	486.66
InChIKey	CUHBJSYSJYOUJS-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	6.5902
PSA	80.99
MR	148.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.90965
PM7_Total_Energy_ev	-5533.81116
PM7_Electronic_Energy_ev	-55739.18181
PM7_Dipole_Debye	4.8577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	524.29
PM7_COSMO_Volue_cubic_ang	627.61
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.4269138457622805
OPENEYE_Name	~{N}-[(1~{S})-2-(dipentylamino)-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)NC(C(=O)N(CCCCC)CCCCC)Cc3c[nH]c4c3cccc4
Canonical_SMILES	CCCCCN(C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cc2c([nH]1)cccc2)CCCCC
InChI	1/C30H38N4O2/c1-3-5-11-17-34(18-12-6-4-2)30(36)28(20-23-21-31-26-16-10-8-14-24(23)26)33-29(35)27-19-22-13-7-9-15-25(22)32-27/h7-10,13-16,19,21,28,31-32H,3-6,11-12,17-18,20H2,1-2H3,(H,33,35)/f/h33H
InChI_3D	1S/C30H38N4O2/c1-3-5-11-17-34(18-12-6-4-2)30(36)28(20-23-21-31-26-16-10-8-14-24(23)26)33-29(35)27-19-22-13-7-9-15-25(22)32-27/h7-10,13-16,19,21,28,31-32H,3-6,11-12,17-18,20H2,1-2H3,(H,33,35)/t28-/m0/s1
AuxInfo	1/1/N:19,20,22,23,24,25,1,2,3,4,26,27,5,6,7,8,28,29,9,21,10,11,13,12,14,15,16,30,17,18,31,32,33,34,35,36/E:(1,2)(3,4)(5,6)(11,12)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6;d10s12;d7s11;d8s12;d9;s16;;;;s13;s19;s20;s22;s23;s24;s25;s26;s27;s18s21;s10s15;s14s16;s17s30;s18s28s29;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;/rC:;3.3206,-3.4932,0;0,1.0058,0;3.6314,-4.4498,0;.868,-.4978,0;3.9923,-2.7516,0;.868,1.5138,0;4.6139,-4.6647,0;2.6938,-.3125,0;6.6008,-2.9556,0;1.736,-.0012,0;4.9712,-2.9556,0;5.786,-2.3636,0;1.736,1.0058,0;5.2824,-3.9133,0;3.2858,.5023,0;4.2858,.5024,0;5.7858,.6364,0;10.9821,-1.3633,0;6.6515,6.1365,0;5.7859,-1.3636,0;10.116,-.8633,0;6.6516,5.1365,0;9.25,-.3634,0;6.6516,4.1365,0;8.3839,.1366,0;6.6517,3.1365,0;7.5178,.6365,0;6.6517,2.1365,0;5.7858,-.3636,0;6.2895,-3.9132,0;2.6938,1.3169,0;4.7858,-.3636,0;6.6518,1.1365,0;4.7857,1.3684,0;4.9197,1.1364,0;-.4327,-.2506,0;2.8317,-3.3886,0;-.4337,1.2545,0;3.2957,-4.8204,0;.8677,-.9978,0;3.8375,-2.2761,0;.868,2.0138,0;4.7684,-5.1402,0;2.8483,-.788,0;7.0763,-2.8011,0;11.232,-.9303,0;10.7321,-1.7963,0;11.4151,-1.6133,0;7.1515,6.1365,0;6.1515,6.1364,0;6.6515,6.6365,0;6.2859,-1.3636,0;5.2859,-1.3636,0;10.366,-.4303,0;9.866,-1.2964,0;6.1516,5.1364,0;7.1516,5.1365,0;9.4999,.0696,0;9,-.7964,0;6.1516,4.1364,0;7.1516,4.1365,0;8.6339,.5696,0;8.1339,-.2965,0;6.1517,3.1364,0;7.1517,3.1365,0;7.7678,1.0695,0;7.2679,.2035,0;6.1517,2.1364,0;7.1517,2.1365,0;6.2858,-.3636,0;6.5834,-4.3177,0;2.8483,1.7924,0;4.5359,-.7967,0;
Duplicates	CHEMBL111808;CHEMBL444847
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111808.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111808.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111808.sdf