CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03118_t0 (3401)

Formula C₁₂H₈ClN₅O₂

MW 289.68

InChIKey LKVXXMOMTRBUQI-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.1162

PSA 107.55

MR 72.4227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.52476

PM7_Total_Energy_ev -3367.71146

PM7_Electronic_Energy_ev -20753.12395

PM7_Dipole_Debye 3.99919

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 282.99

PM7_COSMO_Volue_cubic_ang 299.56

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -5.486

PM7_Electronigativity_ev 5.486

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 3.9310600835945664

OPENEYE_Name (~{Z})-1-(5-chloro-1~{H}-indol-3-yl)-3-hydroxy-3-(1~{H}-tetrazol-5-yl)prop-2-en-1-one

SMILES c1cc(cc2c1[nH]cc2C(=O)C=C(c3nnn[nH]3)O)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c[nH]2)C(=O)/C=C(/c1nnn[nH]1)O

InChI 1/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/f/h15H

InChI_3D 1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4-

AuxInfo 1/1/N:2,1,3,10,4,8,5,6,7,11,12,9,20,16,13,17,14,15,18,19/E:(15,16)(17,18)/F:2,1,3,10,4,8,5,6,7,11,12,9,20,16,17,13,15,14,18,19/rA:28nCCCCCCCCCCCCNNNNNOOClHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6s10;s9w10;d9;s13;d14;s4s7;s9s15;d11;s12;s8;s1;s2;s3;s4;s10;s16;s17;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;2.3336,-2.0067,0;3.0028,-1.2636,0;2.6426,-2.9578,0;4.3618,-2.4943,0;5.2294,-2.9947,0;5.0238,-3.9751,0;2.6938,1.3169,0;4.0248,-4.0809,0;3.9809,-1.4715,0;1.9734,-3.7009,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8445,-1.9027,0;2.8483,1.7924,0;3.7743,-4.5137,0;2.1279,-4.1764,0;

Duplicates DB03118_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03118_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03118_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03118_t0.sdf

Formula	C₁₂H₈ClN₅O₂
MW	289.68
InChIKey	LKVXXMOMTRBUQI-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.1162
PSA	107.55
MR	72.4227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.52476
PM7_Total_Energy_ev	-3367.71146
PM7_Electronic_Energy_ev	-20753.12395
PM7_Dipole_Debye	3.99919
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	282.99
PM7_COSMO_Volue_cubic_ang	299.56
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-5.486
PM7_Electronigativity_ev	5.486
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	3.9310600835945664
OPENEYE_Name	(~{Z})-1-(5-chloro-1~{H}-indol-3-yl)-3-hydroxy-3-(1~{H}-tetrazol-5-yl)prop-2-en-1-one
SMILES	c1cc(cc2c1[nH]cc2C(=O)C=C(c3nnn[nH]3)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c[nH]2)C(=O)/C=C(/c1nnn[nH]1)O
InChI	1/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/f/h15H
InChI_3D	1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4-
AuxInfo	1/1/N:2,1,3,10,4,8,5,6,7,11,12,9,20,16,13,17,14,15,18,19/E:(15,16)(17,18)/F:2,1,3,10,4,8,5,6,7,11,12,9,20,16,17,13,15,14,18,19/rA:28nCCCCCCCCCCCCNNNNNOOClHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6s10;s9w10;d9;s13;d14;s4s7;s9s15;d11;s12;s8;s1;s2;s3;s4;s10;s16;s17;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;2.3336,-2.0067,0;3.0028,-1.2636,0;2.6426,-2.9578,0;4.3618,-2.4943,0;5.2294,-2.9947,0;5.0238,-3.9751,0;2.6938,1.3169,0;4.0248,-4.0809,0;3.9809,-1.4715,0;1.9734,-3.7009,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8445,-1.9027,0;2.8483,1.7924,0;3.7743,-4.5137,0;2.1279,-4.1764,0;
Duplicates	DB03118_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03118_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03118_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03118_t0.sdf