CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14902 (12110)

Formula C₂₃H₂₁Cl₂N₅O₂

MW 470.36

InChIKey MCNQUWLLXZZZAC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.18588

PSA 83.18

MR 127.148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.29953

PM7_Total_Energy_ev -5160.75629

PM7_Electronic_Energy_ev -44440.88179

PM7_Dipole_Debye 9.18494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -1.51

PM7_COSMO_Area_square_ang 457.35

PM7_COSMO_Volue_cubic_ang 531.84

PM7_Electron_Affinity_ev 1.51

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.6938338761132528

OPENEYE_Name 4-cyano-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-~{N}-(1-piperidyl)pyrazole-3-carboxamide

SMILES C(#N)c1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)c1c(C#N)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1

InChI 1/C23H21Cl2N5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(24)13-19(20)25/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)/f/h28H

InChI_3D 1S/C23H21Cl2N5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(24)13-19(20)25/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)

AuxInfo 1/1/N:23,18,19,20,2,3,7,5,6,4,21,22,8,1,10,13,12,9,14,11,16,15,17,31,32,24,25,28,27,26,29,30/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1;s2d3;s4;s5d6;s7d8;s8d11;d9s10;s9;s16;;s18;s18;s19;s20;;t1;d16;s11s15s25;s21s22;s17s27;d17;s12s23;s13;s14;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s28;/rC:-2.6273,4.785,0;-3.3927,7.3534,0;-1.9907,8.3755,0;-.193,7.7775,0;-3.9848,8.1657,0;-2.5828,9.1877,0;.3933,8.5877,0;1.8018,7.5744,0;-1.6768,5.0957,0;-2.3986,7.4624,0;.2202,6.8612,0;-3.5829,9.0869,0;1.3886,8.4908,0;1.2197,6.755,0;-1.3677,6.0483,0;-.866,4.5104,0;-.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1664,9.7889,0;-3.5778,4.4744,0;-.0549,5.096,0;-.3661,6.0511,0;0,2.0104,0;0,3.0104,0;-1.7321,3.0104,0;-4.172,9.895,0;1.9713,9.3034,0;1.6308,5.8434,0;-3.5946,6.896,0;-1.4934,8.4278,0;-.6905,7.8282,0;-4.4818,8.1111,0;-2.3789,9.6442,0;.1877,9.0435,0;2.2995,7.526,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.1133,9.2917,0;-5.2194,10.286,0;-5.6635,9.7358,0;.433,3.2604,0;

Duplicates DB14902

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14902.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14902.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14902.sdf

Formula	C₂₃H₂₁Cl₂N₅O₂
MW	470.36
InChIKey	MCNQUWLLXZZZAC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.18588
PSA	83.18
MR	127.148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.29953
PM7_Total_Energy_ev	-5160.75629
PM7_Electronic_Energy_ev	-44440.88179
PM7_Dipole_Debye	9.18494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-1.51
PM7_COSMO_Area_square_ang	457.35
PM7_COSMO_Volue_cubic_ang	531.84
PM7_Electron_Affinity_ev	1.51
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.6938338761132528
OPENEYE_Name	4-cyano-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-~{N}-(1-piperidyl)pyrazole-3-carboxamide
SMILES	C(#N)c1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)c1c(C#N)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
InChI	1/C23H21Cl2N5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(24)13-19(20)25/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)/f/h28H
InChI_3D	1S/C23H21Cl2N5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(24)13-19(20)25/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)
AuxInfo	1/1/N:23,18,19,20,2,3,7,5,6,4,21,22,8,1,10,13,12,9,14,11,16,15,17,31,32,24,25,28,27,26,29,30/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1;s2d3;s4;s5d6;s7d8;s8d11;d9s10;s9;s16;;s18;s18;s19;s20;;t1;d16;s11s15s25;s21s22;s17s27;d17;s12s23;s13;s14;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s28;/rC:-2.6273,4.785,0;-3.3927,7.3534,0;-1.9907,8.3755,0;-.193,7.7775,0;-3.9848,8.1657,0;-2.5828,9.1877,0;.3933,8.5877,0;1.8018,7.5744,0;-1.6768,5.0957,0;-2.3986,7.4624,0;.2202,6.8612,0;-3.5829,9.0869,0;1.3886,8.4908,0;1.2197,6.755,0;-1.3677,6.0483,0;-.866,4.5104,0;-.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1664,9.7889,0;-3.5778,4.4744,0;-.0549,5.096,0;-.3661,6.0511,0;0,2.0104,0;0,3.0104,0;-1.7321,3.0104,0;-4.172,9.895,0;1.9713,9.3034,0;1.6308,5.8434,0;-3.5946,6.896,0;-1.4934,8.4278,0;-.6905,7.8282,0;-4.4818,8.1111,0;-2.3789,9.6442,0;.1877,9.0435,0;2.2995,7.526,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.1133,9.2917,0;-5.2194,10.286,0;-5.6635,9.7358,0;.433,3.2604,0;
Duplicates	DB14902
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14902.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14902.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14902.sdf