CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17136_p0_t0 (13365)

Formula C₂₃H₁₆ClN₃O₃

MW 417.85

InChIKey WCXAUCDLLSWGQS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.417

PSA 88.16

MR 113.144

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.0633

PM7_Total_Energy_ev -4750.97821

PM7_Electronic_Energy_ev -35989.88478

PM7_Dipole_Debye 5.27119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -1.858

PM7_COSMO_Area_square_ang 417.04

PM7_COSMO_Volue_cubic_ang 462.71

PM7_Electron_Affinity_ev 1.858

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 4.136733740967204

OPENEYE_Name 4-[[(3-chloro-1,4-dioxo-2-naphthyl)amino]methyl]-~{N}-(3-pyridyl)benzamide

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)NCc3ccc(cc3)C(=O)Nc4cccnc4

Canonical_SMILES O=C(c1ccc(cc1)CNC1=C(Cl)C(=O)c2c(C1=O)cccc2)Nc1cccnc1

InChI 1/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)/f/h27H

InChI_3D 1S/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)

AuxInfo 1/1/N:2,1,3,10,5,4,8,9,6,7,11,23,12,16,15,17,14,13,21,20,19,18,22,30,24,26,25,28,27,29/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;;d4;d5s13;s6d7;s8d9;s10d12;s13;s14;s18;s19d20;s15;s16;d11s12;s17s22;s20s23;d18;d19;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s25;s26;/rC:8.6689,-6.027,0;7.7973,-6.5287,0;-.8675,.4975,0;8.6674,-5.0265,0;6.9242,-6.0298,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;7.8023,-4.5215,0;6.9314,-5.0243,0;3.4648,-.0063,0;5.2044,-1.014,0;.8675,.4975,0;7.8024,-3.5214,0;6.0605,-4.527,0;6.9336,-3.0165,0;6.0626,-3.5193,0;2.5995,.495,0;6.0697,-1.5152,0;0,2.0104,0;1.7328,-.0038,0;6.935,-2.0165,0;8.6691,-3.0227,0;5.1952,-5.0282,0;2.601,1.495,0;5.1971,-3.0184,0;9.1019,-6.2769,0;7.798,-7.0287,0;-1.3001,.2469,0;9.1008,-4.7772,0;6.4909,-6.2792,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3204,-1.0826,0;5.8191,-1.9479,0;1.7321,-.5038,0;7.3684,-1.7671,0;

Duplicates DB17136_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p0_t0.sdf

Formula	C₂₃H₁₆ClN₃O₃
MW	417.85
InChIKey	WCXAUCDLLSWGQS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.417
PSA	88.16
MR	113.144
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.0633
PM7_Total_Energy_ev	-4750.97821
PM7_Electronic_Energy_ev	-35989.88478
PM7_Dipole_Debye	5.27119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-1.858
PM7_COSMO_Area_square_ang	417.04
PM7_COSMO_Volue_cubic_ang	462.71
PM7_Electron_Affinity_ev	1.858
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	4.136733740967204
OPENEYE_Name	4-[[(3-chloro-1,4-dioxo-2-naphthyl)amino]methyl]-~{N}-(3-pyridyl)benzamide
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)NCc3ccc(cc3)C(=O)Nc4cccnc4
Canonical_SMILES	O=C(c1ccc(cc1)CNC1=C(Cl)C(=O)c2c(C1=O)cccc2)Nc1cccnc1
InChI	1/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)/f/h27H
InChI_3D	1S/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)
AuxInfo	1/1/N:2,1,3,10,5,4,8,9,6,7,11,23,12,16,15,17,14,13,21,20,19,18,22,30,24,26,25,28,27,29/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;;d4;d5s13;s6d7;s8d9;s10d12;s13;s14;s18;s19d20;s15;s16;d11s12;s17s22;s20s23;d18;d19;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s25;s26;/rC:8.6689,-6.027,0;7.7973,-6.5287,0;-.8675,.4975,0;8.6674,-5.0265,0;6.9242,-6.0298,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;7.8023,-4.5215,0;6.9314,-5.0243,0;3.4648,-.0063,0;5.2044,-1.014,0;.8675,.4975,0;7.8024,-3.5214,0;6.0605,-4.527,0;6.9336,-3.0165,0;6.0626,-3.5193,0;2.5995,.495,0;6.0697,-1.5152,0;0,2.0104,0;1.7328,-.0038,0;6.935,-2.0165,0;8.6691,-3.0227,0;5.1952,-5.0282,0;2.601,1.495,0;5.1971,-3.0184,0;9.1019,-6.2769,0;7.798,-7.0287,0;-1.3001,.2469,0;9.1008,-4.7772,0;6.4909,-6.2792,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3204,-1.0826,0;5.8191,-1.9479,0;1.7321,-.5038,0;7.3684,-1.7671,0;
Duplicates	DB17136_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p0_t0.sdf