CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195167_t0 (2537849)

Formula C₂₃H₂₄N₆O₂

MW 416.48

InChIKey VSADFXZBXNTHOQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.982

PSA 101.09

MR 117.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.03709

PM7_Total_Energy_ev -4855.57539

PM7_Electronic_Energy_ev -43092.12505

PM7_Dipole_Debye 1.8178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 415.98

PM7_COSMO_Volue_cubic_ang 494.99

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.9288788536554673

OPENEYE_Name (~{N}~{E})-~{N}-[3-(4-hydroxycyclohexyl)-1~{H}-benzimidazol-2-ylidene]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide

SMILES c1ccc2c(c1)[nH]c(=NC(=O)c3ccnc(c3)c4cnn(c4)C)n2C5CCC(CC5)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)n1/c(=N/C(=O)c2ccnc(c2)c2cnn(c2)C)/[nH]c2c1cccc2

InChI 1/C23H24N6O2/c1-28-14-16(13-25-28)20-12-15(10-11-24-20)22(31)27-23-26-19-4-2-3-5-21(19)29(23)17-6-8-18(30)9-7-17/h2-5,10-14,17-18,30H,6-9H2,1H3,(H,26,27,31)/f/h26H

InChI_3D 1S/C23H24N6O2/c1-28-14-16(13-25-28)20-12-15(10-11-24-20)22(31)27-23-26-19-4-2-3-5-21(19)29(23)17-6-8-18(30)9-7-17/h2-5,10-14,17-18,30H,6-9H2,1H3,(H,26,27,31)/t17-,18-

AuxInfo 1/1/N:23,1,2,3,4,17,18,19,20,5,7,6,8,9,11,10,21,22,12,14,13,16,15,24,25,28,26,27,29,31,30/E:(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s8d9;s5d6;d3;d4s12;s6s10;;s11;;;s17;s18;s17s18;s19s20;;s7d14;d8;w15s16;s9s23s25;s12s15;s13s15s21;d16;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s28;s31;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.3778,-2.2851,0;8.7816,-1.4812,0;7.786,-1.3723,0;5.7857,.3626,0;1.736,0,0;1.736,-1.0071,0;7.2885,-.5048,0;3.2858,-.5036,0;4.7857,.3625,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;4.9383,-4.0499,0;9.9004,-2.8705,0;7.7961,.3627,0;8.1161,-2.9602,0;4.2858,-.5035,0;8.988,-2.4612,0;2.6938,.311,0;2.6938,-1.3184,0;4.2857,1.2285,0;5.4741,-5.7158,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;6.8883,-2.3868,0;9.1172,-1.1106,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;5.4334,-3.9798,0;9.6958,-3.3267,0;10.1051,-2.4143,0;10.3566,-3.0752,0;2.8483,.7865,0;5.9629,-5.8212,0;

Duplicates CHEMBL5195167_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t0.sdf

Formula	C₂₃H₂₄N₆O₂
MW	416.48
InChIKey	VSADFXZBXNTHOQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.982
PSA	101.09
MR	117.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.03709
PM7_Total_Energy_ev	-4855.57539
PM7_Electronic_Energy_ev	-43092.12505
PM7_Dipole_Debye	1.8178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	415.98
PM7_COSMO_Volue_cubic_ang	494.99
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.9288788536554673
OPENEYE_Name	(~{N}~{E})-~{N}-[3-(4-hydroxycyclohexyl)-1~{H}-benzimidazol-2-ylidene]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
SMILES	c1ccc2c(c1)[nH]c(=NC(=O)c3ccnc(c3)c4cnn(c4)C)n2C5CCC(CC5)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)n1/c(=N/C(=O)c2ccnc(c2)c2cnn(c2)C)/[nH]c2c1cccc2
InChI	1/C23H24N6O2/c1-28-14-16(13-25-28)20-12-15(10-11-24-20)22(31)27-23-26-19-4-2-3-5-21(19)29(23)17-6-8-18(30)9-7-17/h2-5,10-14,17-18,30H,6-9H2,1H3,(H,26,27,31)/f/h26H
InChI_3D	1S/C23H24N6O2/c1-28-14-16(13-25-28)20-12-15(10-11-24-20)22(31)27-23-26-19-4-2-3-5-21(19)29(23)17-6-8-18(30)9-7-17/h2-5,10-14,17-18,30H,6-9H2,1H3,(H,26,27,31)/t17-,18-
AuxInfo	1/1/N:23,1,2,3,4,17,18,19,20,5,7,6,8,9,11,10,21,22,12,14,13,16,15,24,25,28,26,27,29,31,30/E:(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s8d9;s5d6;d3;d4s12;s6s10;;s11;;;s17;s18;s17s18;s19s20;;s7d14;d8;w15s16;s9s23s25;s12s15;s13s15s21;d16;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s28;s31;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.3778,-2.2851,0;8.7816,-1.4812,0;7.786,-1.3723,0;5.7857,.3626,0;1.736,0,0;1.736,-1.0071,0;7.2885,-.5048,0;3.2858,-.5036,0;4.7857,.3625,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;4.9383,-4.0499,0;9.9004,-2.8705,0;7.7961,.3627,0;8.1161,-2.9602,0;4.2858,-.5035,0;8.988,-2.4612,0;2.6938,.311,0;2.6938,-1.3184,0;4.2857,1.2285,0;5.4741,-5.7158,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;6.8883,-2.3868,0;9.1172,-1.1106,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;5.4334,-3.9798,0;9.6958,-3.3267,0;10.1051,-2.4143,0;10.3566,-3.0752,0;2.8483,.7865,0;5.9629,-5.8212,0;
Duplicates	CHEMBL5195167_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t0.sdf