CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16898 (13202)

Formula C₁₇H₁₆ClN₇

MW 353.81

InChIKey DVQOPNIPUIOXHU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.6358

PSA 73.45

MR 98.1927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.15645

PM7_Total_Energy_ev -3871.85935

PM7_Electronic_Energy_ev -29958.79113

PM7_Dipole_Debye 3.72333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 359.99

PM7_COSMO_Volue_cubic_ang 400.51

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 3.193445042400522

OPENEYE_Name ~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-9-methyl-purin-6-amine

SMILES c1cc(ccc1Nc2c3c(nc(n2)n4c(cc(n4)C)C)n(cn3)C)Cl

Canonical_SMILES Clc1ccc(cc1)Nc1nc(nc2c1ncn2C)n1nc(cc1C)C

InChI 1/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)

AuxInfo 1/1/N:15,16,17,3,4,1,2,5,6,10,11,9,8,7,13,12,14,25,18,24,21,20,19,22,23/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;s5;d5;d7;s7;;s10;s11;;d6s7;d10;s12d14;d13s14;s6s12s17;s11s14s19;s8s13;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s24;/rC:-.8631,2.5,0;-1.7306,.9975,0;-1.7337,3.0026,0;-2.6012,1.5001,0;-2.8167,-3.222,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.6071,2.5052,0;-3.3168,-2.3561,0;-1.8376,-3.011,0;.868,-1.515,0;;-.868,-1.5137,0;-4.3116,-2.2548,0;-1.0934,-3.679,0;2.1348,-2.7774,0;1.8258,-.1969,0;-2.652,-1.6085,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-3.4731,3.0052,0;-.4297,2.7494,0;-1.7299,.4975,0;-1.7322,3.5026,0;-3.0334,1.2488,0;-3.0193,-3.6791,0;2.9178,-1.0115,0;-4.3623,-2.7522,0;-4.8091,-2.2041,0;-4.261,-1.7574,0;-1.4274,-4.0511,0;-.7594,-3.3069,0;-.7213,-4.013,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;.433,1.25,0;

Duplicates DB16898

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16898.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16898.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16898.sdf

Formula	C₁₇H₁₆ClN₇
MW	353.81
InChIKey	DVQOPNIPUIOXHU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.6358
PSA	73.45
MR	98.1927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.15645
PM7_Total_Energy_ev	-3871.85935
PM7_Electronic_Energy_ev	-29958.79113
PM7_Dipole_Debye	3.72333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	359.99
PM7_COSMO_Volue_cubic_ang	400.51
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	3.193445042400522
OPENEYE_Name	~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-9-methyl-purin-6-amine
SMILES	c1cc(ccc1Nc2c3c(nc(n2)n4c(cc(n4)C)C)n(cn3)C)Cl
Canonical_SMILES	Clc1ccc(cc1)Nc1nc(nc2c1ncn2C)n1nc(cc1C)C
InChI	1/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)
AuxInfo	1/1/N:15,16,17,3,4,1,2,5,6,10,11,9,8,7,13,12,14,25,18,24,21,20,19,22,23/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;s5;d5;d7;s7;;s10;s11;;d6s7;d10;s12d14;d13s14;s6s12s17;s11s14s19;s8s13;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s24;/rC:-.8631,2.5,0;-1.7306,.9975,0;-1.7337,3.0026,0;-2.6012,1.5001,0;-2.8167,-3.222,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.6071,2.5052,0;-3.3168,-2.3561,0;-1.8376,-3.011,0;.868,-1.515,0;;-.868,-1.5137,0;-4.3116,-2.2548,0;-1.0934,-3.679,0;2.1348,-2.7774,0;1.8258,-.1969,0;-2.652,-1.6085,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-3.4731,3.0052,0;-.4297,2.7494,0;-1.7299,.4975,0;-1.7322,3.5026,0;-3.0334,1.2488,0;-3.0193,-3.6791,0;2.9178,-1.0115,0;-4.3623,-2.7522,0;-4.8091,-2.2041,0;-4.261,-1.7574,0;-1.4274,-4.0511,0;-.7594,-3.3069,0;-.7213,-4.013,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;.433,1.25,0;
Duplicates	DB16898
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16898.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16898.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16898.sdf