CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111910_t0 (13011)

Formula C₁₈H₁₄ClNO₅

MW 359.77

InChIKey BVLVRPNVGVROIP-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.4045

PSA 99.88

MR 93.3955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.4879

PM7_Total_Energy_ev -4329.2406

PM7_Electronic_Energy_ev -31549.19261

PM7_Dipole_Debye 5.21998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 340.61

PM7_COSMO_Volue_cubic_ang 387.14

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -5.4665

PM7_Electronigativity_ev 5.4665

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.7583476606716135

OPENEYE_Name 2-(2-hydroxyphenyl)ethyl 7-chloro-2,4-dihydroxy-quinoline-3-carboxylate

SMILES c1ccc(c(c1)CCOC(=O)c2c(c3ccc(cc3nc2O)Cl)O)O

Canonical_SMILES Clc1ccc2c(c1)nc(c(c2O)C(=O)OCCc1ccccc1O)O

InChI 1/C18H14ClNO5/c19-11-5-6-12-13(9-11)20-17(23)15(16(12)22)18(24)25-8-7-10-3-1-2-4-14(10)21/h1-6,9,21H,7-8H2,(H2,20,22,23)/f/h22-23H

InChI_3D 1S/C18H14ClNO5/c19-11-5-6-12-13(9-11)20-17(23)15(16(12)22)18(24)25-8-7-10-3-1-2-4-14(10)21/h1-6,9,21H,7-8H2,(H2,20,22,23)

AuxInfo 1/1/N:1,2,4,5,6,3,17,18,7,10,14,8,11,12,9,13,15,16,25,19,21,22,23,20,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;d4;s7d8;d5s10;s8d9;s6d7;s9;s9;s10;s17;s11d15;d16;s12;s13;s15;s16s18;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s21;s22;s23;/rC:9.5373,-1.5361,0;9.5375,-2.5362,0;.8707,-.4993,0;8.674,-1.0313,0;8.6656,-3.0364,0;;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;7.8021,-1.5316,0;1.7414,1.0089,0;7.7935,-2.5367,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;4.3381,-1.5121,0;6.9262,-3.0344,0;2.5983,-1.5053,0;4.3535,1.4968,0;5.2125,-.017,0;-.8675,1.5063,0;9.9709,-1.2873,0;9.9702,-2.7867,0;.8712,-.9993,0;8.6761,-.5313,0;8.6658,-3.5364,0;-.4326,-.2506,0;.8707,2.0185,0;6.6865,-1.4583,0;7.1914,-.5951,0;5.8233,-.9535,0;6.3282,-.0903,0;6.9248,-3.5344,0;3.0299,-1.7577,0;4.3561,1.9968,0;

Duplicates CHEMBL111910_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111910_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111910_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111910_t0.sdf

Formula	C₁₈H₁₄ClNO₅
MW	359.77
InChIKey	BVLVRPNVGVROIP-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.4045
PSA	99.88
MR	93.3955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.4879
PM7_Total_Energy_ev	-4329.2406
PM7_Electronic_Energy_ev	-31549.19261
PM7_Dipole_Debye	5.21998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	340.61
PM7_COSMO_Volue_cubic_ang	387.14
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-5.4665
PM7_Electronigativity_ev	5.4665
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.7583476606716135
OPENEYE_Name	2-(2-hydroxyphenyl)ethyl 7-chloro-2,4-dihydroxy-quinoline-3-carboxylate
SMILES	c1ccc(c(c1)CCOC(=O)c2c(c3ccc(cc3nc2O)Cl)O)O
Canonical_SMILES	Clc1ccc2c(c1)nc(c(c2O)C(=O)OCCc1ccccc1O)O
InChI	1/C18H14ClNO5/c19-11-5-6-12-13(9-11)20-17(23)15(16(12)22)18(24)25-8-7-10-3-1-2-4-14(10)21/h1-6,9,21H,7-8H2,(H2,20,22,23)/f/h22-23H
InChI_3D	1S/C18H14ClNO5/c19-11-5-6-12-13(9-11)20-17(23)15(16(12)22)18(24)25-8-7-10-3-1-2-4-14(10)21/h1-6,9,21H,7-8H2,(H2,20,22,23)
AuxInfo	1/1/N:1,2,4,5,6,3,17,18,7,10,14,8,11,12,9,13,15,16,25,19,21,22,23,20,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;d4;s7d8;d5s10;s8d9;s6d7;s9;s9;s10;s17;s11d15;d16;s12;s13;s15;s16s18;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s21;s22;s23;/rC:9.5373,-1.5361,0;9.5375,-2.5362,0;.8707,-.4993,0;8.674,-1.0313,0;8.6656,-3.0364,0;;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;7.8021,-1.5316,0;1.7414,1.0089,0;7.7935,-2.5367,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;2.6125,1.5125,0;4.3381,-1.5121,0;6.9262,-3.0344,0;2.5983,-1.5053,0;4.3535,1.4968,0;5.2125,-.017,0;-.8675,1.5063,0;9.9709,-1.2873,0;9.9702,-2.7867,0;.8712,-.9993,0;8.6761,-.5313,0;8.6658,-3.5364,0;-.4326,-.2506,0;.8707,2.0185,0;6.6865,-1.4583,0;7.1914,-.5951,0;5.8233,-.9535,0;6.3282,-.0903,0;6.9248,-3.5344,0;3.0299,-1.7577,0;4.3561,1.9968,0;
Duplicates	CHEMBL111910_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111910_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111910_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111910_t0.sdf