CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11960 (9683)

Formula C₁₇H₁₂Cl₃N₅O₂

MW 424.67

InChIKey WNRZHQBJSXRYJK-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.4802

PSA 116.89

MR 103.175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.39867

PM7_Total_Energy_ev -4570.91021

PM7_Electronic_Energy_ev -33988.86297

PM7_Dipole_Debye 3.57687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 385.24

PM7_COSMO_Volue_cubic_ang 444.05

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -5.4125

PM7_Electronigativity_ev 5.4125

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 3.658693174722118

OPENEYE_Name 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide

SMILES c1cc(ccc1C(=O)c2c(cc(cc2Cl)Cn3c(c(nn3)C(=O)N)N)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)c1c(Cl)cc(cc1Cl)Cn1nnc(c1N)C(=O)N

InChI 1/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)/f/h22H2

InChI_3D 1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)

AuxInfo 1/1/N:1,2,3,4,5,6,17,9,7,10,11,12,8,13,15,14,16,25,26,27,21,22,18,19,20,23,24/E:(1,2)(3,4)(5,6)(11,12)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOClClClHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s3d4;s5d8;d6s8;;d13;s7s8;s13;s9;s13;d18;s14s17s19;s14;s16;d15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s21;s21;s22;s22;/rC:2.0155,8.4184,0;2.8786,6.9134,0;2.8874,8.9185,0;3.7506,7.4135,0;1.3623,4.0452,0;-.3728,4.0451,0;2.0155,7.4184,0;.4946,5.5478,0;.4977,3.5426,0;3.7594,8.4186,0;1.3651,5.0452,0;-.3788,5.0503,0;;-.3065,.9518,0;.4974,6.5477,0;-.5888,-.8082,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.3672,7.0502,0;-1.5832,-.7024,0;4.6269,8.9161,0;2.2318,5.544,0;-1.2449,5.5502,0;1.5828,8.669,0;2.8765,6.4134,0;2.8874,9.4185,0;4.1822,7.161,0;1.7953,3.7952,0;-.8051,3.7938,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;-.4777,-2.1264,0;

Duplicates DB11960

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11960.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11960.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11960.sdf

Formula	C₁₇H₁₂Cl₃N₅O₂
MW	424.67
InChIKey	WNRZHQBJSXRYJK-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.4802
PSA	116.89
MR	103.175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.39867
PM7_Total_Energy_ev	-4570.91021
PM7_Electronic_Energy_ev	-33988.86297
PM7_Dipole_Debye	3.57687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	385.24
PM7_COSMO_Volue_cubic_ang	444.05
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-5.4125
PM7_Electronigativity_ev	5.4125
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	3.658693174722118
OPENEYE_Name	5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILES	c1cc(ccc1C(=O)c2c(cc(cc2Cl)Cn3c(c(nn3)C(=O)N)N)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)c1c(Cl)cc(cc1Cl)Cn1nnc(c1N)C(=O)N
InChI	1/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)/f/h22H2
InChI_3D	1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
AuxInfo	1/1/N:1,2,3,4,5,6,17,9,7,10,11,12,8,13,15,14,16,25,26,27,21,22,18,19,20,23,24/E:(1,2)(3,4)(5,6)(11,12)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOClClClHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s3d4;s5d8;d6s8;;d13;s7s8;s13;s9;s13;d18;s14s17s19;s14;s16;d15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s21;s21;s22;s22;/rC:2.0155,8.4184,0;2.8786,6.9134,0;2.8874,8.9185,0;3.7506,7.4135,0;1.3623,4.0452,0;-.3728,4.0451,0;2.0155,7.4184,0;.4946,5.5478,0;.4977,3.5426,0;3.7594,8.4186,0;1.3651,5.0452,0;-.3788,5.0503,0;;-.3065,.9518,0;.4974,6.5477,0;-.5888,-.8082,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.1833,-1.7223,0;-.3672,7.0502,0;-1.5832,-.7024,0;4.6269,8.9161,0;2.2318,5.544,0;-1.2449,5.5502,0;1.5828,8.669,0;2.8765,6.4134,0;2.8874,9.4185,0;4.1822,7.161,0;1.7953,3.7952,0;-.8051,3.7938,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6291,.9257,0;-1.3618,1.7495,0;.3139,-1.7752,0;-.4777,-2.1264,0;
Duplicates	DB11960
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11960.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11960.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11960.sdf