CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12211 (9956)

Formula C₂₁H₁₈ClNO₃

MW 367.83

InChIKey DIEPFYNZGUUVHD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.7616

PSA 70.42

MR 102.62

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.85827

PM7_Total_Energy_ev -4161.54446

PM7_Electronic_Energy_ev -32558.1052

PM7_Dipole_Debye 2.23809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 363.38

PM7_COSMO_Volue_cubic_ang 415.31

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.605374637107416

OPENEYE_Name 2-[(4-chlorophenyl)methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinoline-4-carboxylic acid

SMILES c1cc2c(c3c1c(c(c(n3)Cc4ccc(cc4)Cl)O)C(=O)O)CCCC2

Canonical_SMILES Clc1ccc(cc1)Cc1nc2c3CCCCc3ccc2c(c1O)C(=O)O

InChI 1/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)/f/h25H

InChI_3D 1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)

AuxInfo 1/1/N:19,20,17,18,3,4,2,5,6,1,21,11,9,14,10,7,15,8,12,13,16,26,22,24,23,25/E:(5,6)(8,9)(25,26)/F:19,20,17,18,3,4,2,5,6,1,21,11,9,14,10,7,15,8,12,13,16,26,22,24,25,23/E:(5,6)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;d7;s2;d9;s3d4;s7s10;s8;s5d6;d13;s8;s9;s10;s17;s18s19;s11s15;d12s15;d16;s13;s16;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:2.0203,1.7335,0;3.0288,1.7326,0;-.0164,-3.467,0;-1.5132,-2.5897,0;-.5246,-4.3343,0;-2.0215,-3.4569,0;1.5098,.8605,0;.5098,.866,0;3.5288,.8513,0;3.0202,-.024,0;-.5132,-2.5992,0;2.0078,-.0133,0;;-1.5298,-4.3336,0;.4981,-.8737,0;.0159,1.7355,0;4.5383,.8534,0;3.5212,-.8973,0;5.0414,-.0275,0;4.5328,-.9029,0;-.0076,-1.7364,0;1.5058,-.8814,0;.5219,2.598,0;-1,.007,0;-.9841,1.7425,0;-2.0354,-5.1963,0;1.7717,2.1673,0;3.2806,2.1646,0;.4836,-3.4696,0;-1.7597,-2.1547,0;-.2762,-4.7682,0;-2.5215,-3.4522,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;4.4437,-1.3949,0;-.4389,-1.4836,0;.4238,-1.9893,0;-1.253,-.4243,0;-1.2311,2.1772,0;

Duplicates DB12211

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12211.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12211.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12211.sdf

Formula	C₂₁H₁₈ClNO₃
MW	367.83
InChIKey	DIEPFYNZGUUVHD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.7616
PSA	70.42
MR	102.62
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.85827
PM7_Total_Energy_ev	-4161.54446
PM7_Electronic_Energy_ev	-32558.1052
PM7_Dipole_Debye	2.23809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	363.38
PM7_COSMO_Volue_cubic_ang	415.31
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.605374637107416
OPENEYE_Name	2-[(4-chlorophenyl)methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinoline-4-carboxylic acid
SMILES	c1cc2c(c3c1c(c(c(n3)Cc4ccc(cc4)Cl)O)C(=O)O)CCCC2
Canonical_SMILES	Clc1ccc(cc1)Cc1nc2c3CCCCc3ccc2c(c1O)C(=O)O
InChI	1/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)/f/h25H
InChI_3D	1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)
AuxInfo	1/1/N:19,20,17,18,3,4,2,5,6,1,21,11,9,14,10,7,15,8,12,13,16,26,22,24,23,25/E:(5,6)(8,9)(25,26)/F:19,20,17,18,3,4,2,5,6,1,21,11,9,14,10,7,15,8,12,13,16,26,22,24,25,23/E:(5,6)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;d7;s2;d9;s3d4;s7s10;s8;s5d6;d13;s8;s9;s10;s17;s18s19;s11s15;d12s15;d16;s13;s16;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:2.0203,1.7335,0;3.0288,1.7326,0;-.0164,-3.467,0;-1.5132,-2.5897,0;-.5246,-4.3343,0;-2.0215,-3.4569,0;1.5098,.8605,0;.5098,.866,0;3.5288,.8513,0;3.0202,-.024,0;-.5132,-2.5992,0;2.0078,-.0133,0;;-1.5298,-4.3336,0;.4981,-.8737,0;.0159,1.7355,0;4.5383,.8534,0;3.5212,-.8973,0;5.0414,-.0275,0;4.5328,-.9029,0;-.0076,-1.7364,0;1.5058,-.8814,0;.5219,2.598,0;-1,.007,0;-.9841,1.7425,0;-2.0354,-5.1963,0;1.7717,2.1673,0;3.2806,2.1646,0;.4836,-3.4696,0;-1.7597,-2.1547,0;-.2762,-4.7682,0;-2.5215,-3.4522,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;5.002,-1.0756,0;4.4437,-1.3949,0;-.4389,-1.4836,0;.4238,-1.9893,0;-1.253,-.4243,0;-1.2311,2.1772,0;
Duplicates	DB12211
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12211.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12211.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12211.sdf