CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00328 (305)

Formula C₁₉H₁₆ClNO₄

MW 357.79

InChIKey CGIGDMFJXJATDK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.9273

PSA 68.53

MR 96.1213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.15125

PM7_Total_Energy_ev -4183.64872

PM7_Electronic_Energy_ev -31188.76656

PM7_Dipole_Debye 1.99366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 354.17

PM7_COSMO_Volue_cubic_ang 405.54

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 3.2017398876404495

OPENEYE_Name 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid

SMILES c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)O)OC)Cl

Canonical_SMILES COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C

InChI 1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:17,18,1,2,5,6,4,3,7,19,14,9,13,12,10,8,11,16,15,25,20,22,23,21,24/E:(3,4)(5,6)(22,23)/F:17,18,1,2,5,6,4,3,7,19,14,9,13,12,10,8,11,16,15,25,20,23,22,21,24/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;s10s16;s11s14s15;d15;d16;s16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:2.8772,4.6746,0;1.5879,3.5136,0;.868,1.5138,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;1.736,-.0012,0;2.5654,3.7244,0;2.6938,-.3125,0;1.736,1.0058,0;;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;3.3117,-2.2146,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2127,3.1892,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.8653,-.5013,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;.868,2.0138,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4444,-2.8981,0;

Duplicates DB00328

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00328.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00328.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00328.sdf

Formula	C₁₉H₁₆ClNO₄
MW	357.79
InChIKey	CGIGDMFJXJATDK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.9273
PSA	68.53
MR	96.1213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.15125
PM7_Total_Energy_ev	-4183.64872
PM7_Electronic_Energy_ev	-31188.76656
PM7_Dipole_Debye	1.99366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	354.17
PM7_COSMO_Volue_cubic_ang	405.54
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	3.2017398876404495
OPENEYE_Name	2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)O)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
InChI	1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:17,18,1,2,5,6,4,3,7,19,14,9,13,12,10,8,11,16,15,25,20,22,23,21,24/E:(3,4)(5,6)(22,23)/F:17,18,1,2,5,6,4,3,7,19,14,9,13,12,10,8,11,16,15,25,20,23,22,21,24/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;s10s16;s11s14s15;d15;d16;s16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:2.8772,4.6746,0;1.5879,3.5136,0;.868,1.5138,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;1.736,-.0012,0;2.5654,3.7244,0;2.6938,-.3125,0;1.736,1.0058,0;;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;3.3117,-2.2146,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2127,3.1892,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.8653,-.5013,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;.868,2.0138,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4444,-2.8981,0;
Duplicates	DB00328
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00328.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00328.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00328.sdf