CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04175 (4480)

Formula C₁₂H₉Cl₂NO₄

MW 302.11

InChIKey KNBSYZNKEAWABY-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 3.1901

PSA 90.39

MR 71.6298

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.46184

PM7_Total_Energy_ev -3497.3275

PM7_Electronic_Energy_ev -21396.21595

PM7_Dipole_Debye 3.92826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 278.88

PM7_COSMO_Volue_cubic_ang 308.11

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -5.415

PM7_Electronigativity_ev 5.415

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 3.7903600051706308

OPENEYE_Name 3-(2-carboxyethyl)-4,6-dichloro-1~{H}-indole-2-carboxylic acid

SMILES c1c2c(c(c([nH]2)C(=O)O)CCC(=O)O)c(cc1Cl)Cl

Canonical_SMILES OC(=O)CCc1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O

InChI 1/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

AuxInfo 1/1/N:11,12,2,1,6,4,7,5,10,3,8,9,18,19,13,15,17,14,16/E:(16,17)(18,19)/F:11,12,2,1,6,4,7,5,10,3,8,9,18,19,13,17,15,16,14/rA:28nCCCCCCCCCCCCNOOOOClClHHHHHHHHH/rB:;;s3;d1s3;s1d2;s2d3;d4;s8;;s4;s10s11;s5s8;d9;d10;s9;s10;s6;s7;s1;s2;s11;s11;s12;s12;s13;s16;s17;/rC:.868,1.5138,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.7859,-.3636,0;2.9515,-3.9088,0;4.7858,1.3684,0;4.5988,-3.3737,0;-.8675,1.5032,0;.8675,-1.4978,0;.868,2.0138,0;-.4327,-.2506,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;5.2858,1.3684,0;4.7533,-3.8492,0;

Duplicates DB04175

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04175.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04175.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04175.sdf

Formula	C₁₂H₉Cl₂NO₄
MW	302.11
InChIKey	KNBSYZNKEAWABY-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	3.1901
PSA	90.39
MR	71.6298
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.46184
PM7_Total_Energy_ev	-3497.3275
PM7_Electronic_Energy_ev	-21396.21595
PM7_Dipole_Debye	3.92826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	278.88
PM7_COSMO_Volue_cubic_ang	308.11
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-5.415
PM7_Electronigativity_ev	5.415
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	3.7903600051706308
OPENEYE_Name	3-(2-carboxyethyl)-4,6-dichloro-1~{H}-indole-2-carboxylic acid
SMILES	c1c2c(c(c([nH]2)C(=O)O)CCC(=O)O)c(cc1Cl)Cl
Canonical_SMILES	OC(=O)CCc1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O
InChI	1/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
AuxInfo	1/1/N:11,12,2,1,6,4,7,5,10,3,8,9,18,19,13,15,17,14,16/E:(16,17)(18,19)/F:11,12,2,1,6,4,7,5,10,3,8,9,18,19,13,17,15,16,14/rA:28nCCCCCCCCCCCCNOOOOClClHHHHHHHHH/rB:;;s3;d1s3;s1d2;s2d3;d4;s8;;s4;s10s11;s5s8;d9;d10;s9;s10;s6;s7;s1;s2;s11;s11;s12;s12;s13;s16;s17;/rC:.868,1.5138,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.7859,-.3636,0;2.9515,-3.9088,0;4.7858,1.3684,0;4.5988,-3.3737,0;-.8675,1.5032,0;.8675,-1.4978,0;.868,2.0138,0;-.4327,-.2506,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;5.2858,1.3684,0;4.7533,-3.8492,0;
Duplicates	DB04175
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04175.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04175.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04175.sdf