CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01793_t1 (2022)

Formula C₁₇H₉Cl₂N₂O₄

MW 376.18

InChIKey SSLSDAUJZPFWAI-KGMPHCDXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.5331

PSA 95.83

MR 96.541

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.69668

PM7_Total_Energy_ev -4298.3778

PM7_Electronic_Energy_ev -31106.24382

PM7_Dipole_Debye 18.10828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.397

PM7_LUMO_Energy_ev 1.091

PM7_COSMO_Area_square_ang 322.11

PM7_COSMO_Volue_cubic_ang 401.44

PM7_Electron_Affinity_ev -1.091

PM7_Ionization_Energy_ev 5.397

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -2.153

PM7_Electronigativity_ev 2.153

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 0.7144588471023428

OPENEYE_Name 2-chloro-5-[(~{E})-[(4~{R})-4-(3-chlorophenyl)-2,5-dioxo-pyrrolidin-3-ylidene]amino]benzoate

SMILES c1cc(cc(c1)Cl)C2C(=Nc3ccc(c(c3)C(=O)[O-])Cl)C(=O)NC2=O

Canonical_SMILES Clc1cccc(c1)[C@H]1C(=O)NC(=O)/C/1=N/c1ccc(c(c1)C(=O)O)Cl

InChI 1/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7,13H,(H,24,25)(H,21,22,23)/p-1/fC17H9Cl2N2O4/h21H/q-1

InChI_3D 1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7,13H,(H,24,25)(H,21,22,23)/b20-14+/t13-/m1/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,11,10,9,12,13,14,15,16,17,24,25,19,18,20,21,22,23/E:(24,25)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCCCNNOOOO-ClClHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d7;d4s6;s5d9;s8;s13;s13;s14;s9;s15s16;s10w14;d15;d16;d17;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;/rC:3.3613,.1693,0;2.3826,.3745,0;-3.917,-1.433,0;3.6718,-.7868,0;-4.9166,-1.3266,0;2.0216,-1.3227,0;-3.7334,.2922,0;1.7112,-.3666,0;-4.733,.3986,0;-3.3305,-.623,0;3.0035,-1.5376,0;-5.3296,-.4103,0;;-1.0015,0,0;.3118,.9518,0;-1.308,.9518,0;-5.1358,1.3139,0;-.5007,1.5426,0;-1.5903,-.8082,0;1.2633,1.2595,0;-2.2592,1.2604,0;-4.5446,2.1204,0;-6.1299,1.4227,0;3.3124,-2.4887,0;-6.324,-.3044,0;3.6954,.5413,0;2.2282,.8501,0;-3.7136,-1.8898,0;4.1612,-.8894,0;-5.2098,-1.7316,0;1.6859,-1.6932,0;-3.4384,.6959,0;-.0527,-.4972,0;-.5015,2.0426,0;

Duplicates DB01793_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t1.sdf

Formula	C₁₇H₉Cl₂N₂O₄
MW	376.18
InChIKey	SSLSDAUJZPFWAI-KGMPHCDXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.5331
PSA	95.83
MR	96.541
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.69668
PM7_Total_Energy_ev	-4298.3778
PM7_Electronic_Energy_ev	-31106.24382
PM7_Dipole_Debye	18.10828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.397
PM7_LUMO_Energy_ev	1.091
PM7_COSMO_Area_square_ang	322.11
PM7_COSMO_Volue_cubic_ang	401.44
PM7_Electron_Affinity_ev	-1.091
PM7_Ionization_Energy_ev	5.397
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-2.153
PM7_Electronigativity_ev	2.153
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	0.7144588471023428
OPENEYE_Name	2-chloro-5-[(~{E})-[(4~{R})-4-(3-chlorophenyl)-2,5-dioxo-pyrrolidin-3-ylidene]amino]benzoate
SMILES	c1cc(cc(c1)Cl)C2C(=Nc3ccc(c(c3)C(=O)[O-])Cl)C(=O)NC2=O
Canonical_SMILES	Clc1cccc(c1)[C@H]1C(=O)NC(=O)/C/1=N/c1ccc(c(c1)C(=O)O)Cl
InChI	1/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7,13H,(H,24,25)(H,21,22,23)/p-1/fC17H9Cl2N2O4/h21H/q-1
InChI_3D	1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7,13H,(H,24,25)(H,21,22,23)/b20-14+/t13-/m1/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,11,10,9,12,13,14,15,16,17,24,25,19,18,20,21,22,23/E:(24,25)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCCCNNOOOO-ClClHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d7;d4s6;s5d9;s8;s13;s13;s14;s9;s15s16;s10w14;d15;d16;d17;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;/rC:3.3613,.1693,0;2.3826,.3745,0;-3.917,-1.433,0;3.6718,-.7868,0;-4.9166,-1.3266,0;2.0216,-1.3227,0;-3.7334,.2922,0;1.7112,-.3666,0;-4.733,.3986,0;-3.3305,-.623,0;3.0035,-1.5376,0;-5.3296,-.4103,0;;-1.0015,0,0;.3118,.9518,0;-1.308,.9518,0;-5.1358,1.3139,0;-.5007,1.5426,0;-1.5903,-.8082,0;1.2633,1.2595,0;-2.2592,1.2604,0;-4.5446,2.1204,0;-6.1299,1.4227,0;3.3124,-2.4887,0;-6.324,-.3044,0;3.6954,.5413,0;2.2282,.8501,0;-3.7136,-1.8898,0;4.1612,-.8894,0;-5.2098,-1.7316,0;1.6859,-1.6932,0;-3.4384,.6959,0;-.0527,-.4972,0;-.5015,2.0426,0;
Duplicates	DB01793_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01793_t1.sdf