CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196300 (2539067)

Formula C₂₄H₃₃N₇O₃

MW 467.57

InChIKey HDWRZKKJEVUVMY-PAUXTUFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

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 2.37

logP 4.019

PSA 136.93

MR 131.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.97562

PM7_Total_Energy_ev -5582.64956

PM7_Electronic_Energy_ev -53861.0334

PM7_Dipole_Debye 5.03423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 464.34

PM7_COSMO_Volue_cubic_ang 573.77

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.7520174867342018

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

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)C(C)(C)C)NC(=O)c3cc(nn3CC)C

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

InChI 1/C24H33N7O3/c1-6-31-19(13-15(2)29-31)21(33)28-23-27-17-14-16(20(25)32)9-10-18(17)30(23)12-8-7-11-26-22(34)24(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H2,25,32)(H,26,34)(H,27,28,33)/f/h26,28H,25H2

InChI_3D 1S/C24H33N7O3/c1-6-31-19(13-15(2)29-31)21(33)28-23-27-17-14-16(20(25)32)9-10-18(17)30(23)12-8-7-11-26-22(34)24(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H2,25,32)(H,26,34)(H,27,28,33)

AuxInfo 1/1/N:15,14,16,17,18,21,20,19,1,2,23,22,4,3,9,5,6,7,8,11,12,13,10,24,29,31,25,30,26,27,28,32,33,34/E:(3,4,5)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;s9;;;;;;s19;s15;s19;s20;s13s16s17s18;s6d10;d9;s7s10s22;s8s21s26;s11;s10s12;s13s23;d11;d12;d13;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;s29;s30;s31;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;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;-.8653,-1.507,0;4.7859,-1.3695,0;3.5699,5.8094,0;8.1322,-2.459,0;5.755,1.3435,0;4.83,6.4514,0;2.9279,7.0695,0;4.188,7.7115,0;3.3119,2.2131,0;3.621,3.1641,0;6.0643,.3925,0;3.0029,1.262,0;3.93,4.1152,0;3.879,6.7604,0;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;-1.732,-1.0082,0;4.2859,-2.2356,0;2.5918,5.6015,0;-.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;4.6755,5.9759,0;4.9846,6.9269,0;5.3056,6.2969,0;2.7734,6.594,0;3.0825,7.545,0;2.4524,7.224,0;4.6636,7.557,0;3.7125,7.866,0;4.3426,8.187,0;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 CHEMBL5196300

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196300.sdf

Formula	C₂₄H₃₃N₇O₃
MW	467.57
InChIKey	HDWRZKKJEVUVMY-PAUXTUFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
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	2.37
logP	4.019
PSA	136.93
MR	131.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.97562
PM7_Total_Energy_ev	-5582.64956
PM7_Electronic_Energy_ev	-53861.0334
PM7_Dipole_Debye	5.03423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	464.34
PM7_COSMO_Volue_cubic_ang	573.77
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.7520174867342018
OPENEYE_Name	1-[4-(2,2-dimethylpropanoylamino)butyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)C(C)(C)C)NC(=O)c3cc(nn3CC)C
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCNC(=O)C(C)(C)C)ccc(c2)C(=O)N)C
InChI	1/C24H33N7O3/c1-6-31-19(13-15(2)29-31)21(33)28-23-27-17-14-16(20(25)32)9-10-18(17)30(23)12-8-7-11-26-22(34)24(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H2,25,32)(H,26,34)(H,27,28,33)/f/h26,28H,25H2
InChI_3D	1S/C24H33N7O3/c1-6-31-19(13-15(2)29-31)21(33)28-23-27-17-14-16(20(25)32)9-10-18(17)30(23)12-8-7-11-26-22(34)24(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H2,25,32)(H,26,34)(H,27,28,33)
AuxInfo	1/1/N:15,14,16,17,18,21,20,19,1,2,23,22,4,3,9,5,6,7,8,11,12,13,10,24,29,31,25,30,26,27,28,32,33,34/E:(3,4,5)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;s9;;;;;;s19;s15;s19;s20;s13s16s17s18;s6d10;d9;s7s10s22;s8s21s26;s11;s10s12;s13s23;d11;d12;d13;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;s29;s30;s31;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;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;-.8653,-1.507,0;4.7859,-1.3695,0;3.5699,5.8094,0;8.1322,-2.459,0;5.755,1.3435,0;4.83,6.4514,0;2.9279,7.0695,0;4.188,7.7115,0;3.3119,2.2131,0;3.621,3.1641,0;6.0643,.3925,0;3.0029,1.262,0;3.93,4.1152,0;3.879,6.7604,0;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;-1.732,-1.0082,0;4.2859,-2.2356,0;2.5918,5.6015,0;-.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;4.6755,5.9759,0;4.9846,6.9269,0;5.3056,6.2969,0;2.7734,6.594,0;3.0825,7.545,0;2.4524,7.224,0;4.6636,7.557,0;3.7125,7.866,0;4.3426,8.187,0;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	CHEMBL5196300
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196300.sdf