CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15647_t1 (12565)

Formula C₁₉H₁₇ClN₆O₂

MW 396.84

InChIKey GMBPVBVTPBWIKC-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.21028

PSA 116.46

MR 103.121

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.89664

PM7_Total_Energy_ev -4535.45346

PM7_Electronic_Energy_ev -36341.64113

PM7_Dipole_Debye 12.46133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 384.64

PM7_COSMO_Volue_cubic_ang 463.54

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -5.6045

PM7_Electronigativity_ev 5.6045

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 3.6966482582087794

OPENEYE_Name 3-acetyl-~{N}-[(1~{S})-2-[3-(3-chloro-4-cyano-phenyl)pyrazol-1-yl]-1-methyl-ethyl]-1~{H}-pyrazole-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)c2ccn(n2)CC(C)NC(=O)c3cc(n[nH]3)C(=O)C

Canonical_SMILES N#Cc1ccc(cc1Cl)c1ccn(n1)C[C@@H](NC(=O)c1[nH]nc(c1)C(=O)C)C

InChI 1/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/f/h22,24H

InChI_3D 1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1

AuxInfo 1/1/N:17,16,3,2,4,7,5,6,1,18,19,15,9,8,10,11,13,12,14,28,20,25,23,22,21,24,27,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s2;s3d5;s5d8;s4s9;d6;s6;s12;s13;s15;;;s17s18;t1;d11;s12;d13s22;s7s18s21;s14s19;d14;d15;s10;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;s25;/rC:-4.1175,2.1838,0;-2.9541,.8965,0;-2.0015,.592,0;;-1.4685,2.2433,0;3.8619,5.021,0;1.0015,0,0;-3.1649,1.8794,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.3065,.9518,0;3.2711,4.2124,0;3.2741,5.83,0;3.5788,3.2609,0;3.586,6.7801,0;4.5648,6.9851,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;-5.07,2.4883,0;.5008,1.5426,0;2.3186,4.522,0;2.3208,5.5266,0;1.3133,.9518,0;2.9086,2.5187,0;4.5566,3.0516,0;2.9191,7.5253,0;-2.6329,3.5355,0;-3.3246,.5607,0;-1.8967,.1032,0;-.2944,-.4041,0;-1.0966,2.5774,0;4.3619,5.0204,0;1.2949,-.4049,0;4.4623,7.4745,0;4.6672,6.4957,0;5.0541,7.0876,0;4.3216,1.3991,0;4.0139,2.3506,0;4.6435,2.0287,0;2.4186,.7837,0;2.1109,1.7352,0;3.3701,1.0914,0;1.9137,4.2286,0;2.4197,2.6233,0;

Duplicates DB15647_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15647_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15647_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15647_t1.sdf

Formula	C₁₉H₁₇ClN₆O₂
MW	396.84
InChIKey	GMBPVBVTPBWIKC-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.21028
PSA	116.46
MR	103.121
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.89664
PM7_Total_Energy_ev	-4535.45346
PM7_Electronic_Energy_ev	-36341.64113
PM7_Dipole_Debye	12.46133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	384.64
PM7_COSMO_Volue_cubic_ang	463.54
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-5.6045
PM7_Electronigativity_ev	5.6045
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	3.6966482582087794
OPENEYE_Name	3-acetyl-~{N}-[(1~{S})-2-[3-(3-chloro-4-cyano-phenyl)pyrazol-1-yl]-1-methyl-ethyl]-1~{H}-pyrazole-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)c2ccn(n2)CC(C)NC(=O)c3cc(n[nH]3)C(=O)C
Canonical_SMILES	N#Cc1ccc(cc1Cl)c1ccn(n1)C[C@@H](NC(=O)c1[nH]nc(c1)C(=O)C)C
InChI	1/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/f/h22,24H
InChI_3D	1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1
AuxInfo	1/1/N:17,16,3,2,4,7,5,6,1,18,19,15,9,8,10,11,13,12,14,28,20,25,23,22,21,24,27,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s2;s3d5;s5d8;s4s9;d6;s6;s12;s13;s15;;;s17s18;t1;d11;s12;d13s22;s7s18s21;s14s19;d14;d15;s10;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;s25;/rC:-4.1175,2.1838,0;-2.9541,.8965,0;-2.0015,.592,0;;-1.4685,2.2433,0;3.8619,5.021,0;1.0015,0,0;-3.1649,1.8794,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.3065,.9518,0;3.2711,4.2124,0;3.2741,5.83,0;3.5788,3.2609,0;3.586,6.7801,0;4.5648,6.9851,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;-5.07,2.4883,0;.5008,1.5426,0;2.3186,4.522,0;2.3208,5.5266,0;1.3133,.9518,0;2.9086,2.5187,0;4.5566,3.0516,0;2.9191,7.5253,0;-2.6329,3.5355,0;-3.3246,.5607,0;-1.8967,.1032,0;-.2944,-.4041,0;-1.0966,2.5774,0;4.3619,5.0204,0;1.2949,-.4049,0;4.4623,7.4745,0;4.6672,6.4957,0;5.0541,7.0876,0;4.3216,1.3991,0;4.0139,2.3506,0;4.6435,2.0287,0;2.4186,.7837,0;2.1109,1.7352,0;3.3701,1.0914,0;1.9137,4.2286,0;2.4197,2.6233,0;
Duplicates	DB15647_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15647_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15647_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15647_t1.sdf