CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199858 (2542854)

Formula C₂₆H₂₉N₇O₃

MW 487.56

InChIKey KBYUURFBINRFOP-PYLRNDMTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.2867

PSA 136.93

MR 137.062

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.44202

PM7_Total_Energy_ev -5773.30454

PM7_Electronic_Energy_ev -56694.89183

PM7_Dipole_Debye 5.4992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 453.41

PM7_COSMO_Volue_cubic_ang 596.48

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.7025343539054965

OPENEYE_Name 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

SMILES c1ccc(cc1)C(=O)NCCCCn2c3ccc(cc3nc2NC(=O)c4cc(nn4CC)C)C(=O)N

Canonical_SMILES CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCNC(=O)c1ccccc1)ccc(c2)C(=O)N)C

InChI 1/C26H29N7O3/c1-3-33-22(15-17(2)31-33)25(36)30-26-29-20-16-19(23(27)34)11-12-21(20)32(26)14-8-7-13-28-24(35)18-9-5-4-6-10-18/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,36)/f/h28,30H,27H2

InChI_3D 1S/C26H29N7O3/c1-3-33-22(15-17(2)31-33)25(36)30-26-29-20-16-19(23(27)34)11-12-21(20)32(26)14-8-7-13-28-24(35)18-9-5-4-6-10-18/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,36)

AuxInfo 1/1/N:21,20,24,1,2,3,23,22,4,5,6,7,26,25,9,8,15,10,11,12,13,14,18,17,19,16,31,33,27,32,28,29,30,35,34,36/E:(5,6)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;d9;s9;;s10;s11;s14;s15;;;s22;s21;s22;s23;s12d16;d15;s13s16s25;s14s24s28;s18;s16s19;s17s26;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s33;/rC:4.5003,8.6724,0;5.1716,7.9312,0;3.5215,8.4674,0;4.8609,6.9752,0;3.2109,7.5114,0;;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;3.879,6.7604,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;7.3241,-1.87,0;3.2858,-.5036,0;3.5699,5.8094,0;-.8653,-1.507,0;4.7859,-1.3695,0;8.1322,-2.459,0;5.755,1.3435,0;3.3119,2.2131,0;3.621,3.1641,0;6.0643,.3925,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;7.3287,-.8696,0;2.6938,.311,0;6.3735,-.5584,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;2.5918,5.6015,0;-1.732,-1.0082,0;4.2859,-2.2356,0;4.6548,9.1479,0;5.6605,8.0358,0;3.1875,8.8394,0;5.1966,6.6046,0;2.7215,7.4089,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;5.5888,.2379,0;6.5398,.5472,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;4.7281,5.1702,0;

Duplicates CHEMBL5199858

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199858.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199858.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199858.sdf

Formula	C₂₆H₂₉N₇O₃
MW	487.56
InChIKey	KBYUURFBINRFOP-PYLRNDMTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.2867
PSA	136.93
MR	137.062
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.44202
PM7_Total_Energy_ev	-5773.30454
PM7_Electronic_Energy_ev	-56694.89183
PM7_Dipole_Debye	5.4992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	453.41
PM7_COSMO_Volue_cubic_ang	596.48
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.7025343539054965
OPENEYE_Name	1-(4-benzamidobutyl)-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILES	c1ccc(cc1)C(=O)NCCCCn2c3ccc(cc3nc2NC(=O)c4cc(nn4CC)C)C(=O)N
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCNC(=O)c1ccccc1)ccc(c2)C(=O)N)C
InChI	1/C26H29N7O3/c1-3-33-22(15-17(2)31-33)25(36)30-26-29-20-16-19(23(27)34)11-12-21(20)32(26)14-8-7-13-28-24(35)18-9-5-4-6-10-18/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,36)/f/h28,30H,27H2
InChI_3D	1S/C26H29N7O3/c1-3-33-22(15-17(2)31-33)25(36)30-26-29-20-16-19(23(27)34)11-12-21(20)32(26)14-8-7-13-28-24(35)18-9-5-4-6-10-18/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,36)
AuxInfo	1/1/N:21,20,24,1,2,3,23,22,4,5,6,7,26,25,9,8,15,10,11,12,13,14,18,17,19,16,31,33,27,32,28,29,30,35,34,36/E:(5,6)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;d9;s9;;s10;s11;s14;s15;;;s22;s21;s22;s23;s12d16;d15;s13s16s25;s14s24s28;s18;s16s19;s17s26;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s33;/rC:4.5003,8.6724,0;5.1716,7.9312,0;3.5215,8.4674,0;4.8609,6.9752,0;3.2109,7.5114,0;;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;3.879,6.7604,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;7.3241,-1.87,0;3.2858,-.5036,0;3.5699,5.8094,0;-.8653,-1.507,0;4.7859,-1.3695,0;8.1322,-2.459,0;5.755,1.3435,0;3.3119,2.2131,0;3.621,3.1641,0;6.0643,.3925,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;7.3287,-.8696,0;2.6938,.311,0;6.3735,-.5584,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;2.5918,5.6015,0;-1.732,-1.0082,0;4.2859,-2.2356,0;4.6548,9.1479,0;5.6605,8.0358,0;3.1875,8.8394,0;5.1966,6.6046,0;2.7215,7.4089,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;5.5888,.2379,0;6.5398,.5472,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;4.7281,5.1702,0;
Duplicates	CHEMBL5199858
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199858.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199858.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199858.sdf