CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08963_s0 (8587)

Formula C₁₉H₁₇ClN₂O₄

MW 372.81

InChIKey GWOFUCIGLDBNKM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.2148

PSA 91.68

MR 99.5138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.20384

PM7_Total_Energy_ev -4382.78883

PM7_Electronic_Energy_ev -34136.8067

PM7_Dipole_Debye 1.6107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -1.54

PM7_COSMO_Area_square_ang 350.2

PM7_COSMO_Volue_cubic_ang 423.23

PM7_Electron_Affinity_ev 1.54

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -5.2125

PM7_Electronigativity_ev 5.2125

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.6991363172226004

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] 2-[(7-chloro-4-quinolyl)amino]benzoate

SMILES c1ccc(c(c1)C(=O)OCC(CO)O)Nc2ccnc3c2ccc(c3)Cl

Canonical_SMILES OC[C@@H](COC(=O)c1ccccc1Nc1ccnc2c1ccc(c2)Cl)O

InChI 1/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)/f/h22H

InChI_3D 1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)/t13-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,9,8,17,18,15,19,10,11,13,14,12,16,26,20,21,23,24,22,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s3;d4;s8s10;d5s11;s7d10;s6d8;s11;;;s17s18;s9d12;s13s14;d16;s17;s19;s16s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s21;s23;s24;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;.8707,-.4993,0;4.977,-3.9013,0;4.9852,-1.8962,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.1093,-3.3939,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;3.242,-3.8916,0;-.2248,-4.8825,0;1.5099,-3.887,0;.6426,-4.3848,0;2.6125,1.5125,0;2.5983,-1.5053,0;3.2393,-4.8916,0;-1.0921,-5.3802,0;1.1403,-5.2521,0;2.3772,-3.3893,0;-.8675,1.5063,0;6.276,-3.656,0;6.2876,-2.1567,0;.8712,-.9993,0;4.9749,-4.4013,0;4.9894,-1.3962,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;-.4736,-4.4488,0;.0241,-5.3162,0;1.7588,-4.3207,0;1.261,-3.4534,0;.3937,-3.9511,0;2.1639,-1.7529,0;-1.5244,-5.1291,0;.8892,-5.6845,0;

Duplicates DB08963_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08963_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08963_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08963_s0.sdf

Formula	C₁₉H₁₇ClN₂O₄
MW	372.81
InChIKey	GWOFUCIGLDBNKM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.2148
PSA	91.68
MR	99.5138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.20384
PM7_Total_Energy_ev	-4382.78883
PM7_Electronic_Energy_ev	-34136.8067
PM7_Dipole_Debye	1.6107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-1.54
PM7_COSMO_Area_square_ang	350.2
PM7_COSMO_Volue_cubic_ang	423.23
PM7_Electron_Affinity_ev	1.54
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-5.2125
PM7_Electronigativity_ev	5.2125
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.6991363172226004
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] 2-[(7-chloro-4-quinolyl)amino]benzoate
SMILES	c1ccc(c(c1)C(=O)OCC(CO)O)Nc2ccnc3c2ccc(c3)Cl
Canonical_SMILES	OC[C@@H](COC(=O)c1ccccc1Nc1ccnc2c1ccc(c2)Cl)O
InChI	1/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)/f/h22H
InChI_3D	1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)/t13-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,9,8,17,18,15,19,10,11,13,14,12,16,26,20,21,23,24,22,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s3;d4;s8s10;d5s11;s7d10;s6d8;s11;;;s17s18;s9d12;s13s14;d16;s17;s19;s16s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s21;s23;s24;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;.8707,-.4993,0;4.977,-3.9013,0;4.9852,-1.8962,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.1093,-3.3939,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;3.242,-3.8916,0;-.2248,-4.8825,0;1.5099,-3.887,0;.6426,-4.3848,0;2.6125,1.5125,0;2.5983,-1.5053,0;3.2393,-4.8916,0;-1.0921,-5.3802,0;1.1403,-5.2521,0;2.3772,-3.3893,0;-.8675,1.5063,0;6.276,-3.656,0;6.2876,-2.1567,0;.8712,-.9993,0;4.9749,-4.4013,0;4.9894,-1.3962,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;-.4736,-4.4488,0;.0241,-5.3162,0;1.7588,-4.3207,0;1.261,-3.4534,0;.3937,-3.9511,0;2.1639,-1.7529,0;-1.5244,-5.1291,0;.8892,-5.6845,0;
Duplicates	DB08963_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08963_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08963_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08963_s0.sdf