CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13308 (11038)

Formula C₁₉H₁₇ClN₂O₄

MW 372.81

InChIKey AJRNYCDWNITGHF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.739

PSA 80.56

MR 98.0807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.06113

PM7_Total_Energy_ev -4381.83787

PM7_Electronic_Energy_ev -33594.76845

PM7_Dipole_Debye 1.63635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 365.5

PM7_COSMO_Volue_cubic_ang 421.43

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 3.312489211507725

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

SMILES c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)NO)OC)Cl

Canonical_SMILES ONC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl

InChI 1/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)

AuxInfo 1/1/N:17,18,1,2,5,6,4,3,7,19,14,9,13,12,10,8,11,16,15,26,21,20,23,22,24,25/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;s10s16;s11s14s15;s16;d15;d16;s21;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s21;s24;/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;4.2899,-2.4226,0;4.2127,3.1892,0;2.6426,-2.9578,0;4.5988,-3.3737,0;-.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;4.6245,-2.051,0;5.0879,-3.4777,0;

Duplicates DB13308

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13308.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13308.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13308.sdf

Formula	C₁₉H₁₇ClN₂O₄
MW	372.81
InChIKey	AJRNYCDWNITGHF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.739
PSA	80.56
MR	98.0807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.06113
PM7_Total_Energy_ev	-4381.83787
PM7_Electronic_Energy_ev	-33594.76845
PM7_Dipole_Debye	1.63635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	365.5
PM7_COSMO_Volue_cubic_ang	421.43
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	3.312489211507725
OPENEYE_Name	2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]ethanehydroxamic acid
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)NO)OC)Cl
Canonical_SMILES	ONC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl
InChI	1/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)
AuxInfo	1/1/N:17,18,1,2,5,6,4,3,7,19,14,9,13,12,10,8,11,16,15,26,21,20,23,22,24,25/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;s10s16;s11s14s15;s16;d15;d16;s21;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s21;s24;/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;4.2899,-2.4226,0;4.2127,3.1892,0;2.6426,-2.9578,0;4.5988,-3.3737,0;-.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;4.6245,-2.051,0;5.0879,-3.4777,0;
Duplicates	DB13308
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13308.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13308.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13308.sdf