CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13512 (11275)

Formula C₁₇H₁₆Cl₂N₂O₅

MW 399.23

InChIKey ODCUSWJXZDHLKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.0349

PSA 95.59

MR 99.8238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.47191

PM7_Total_Energy_ev -4683.04412

PM7_Electronic_Energy_ev -33617.07732

PM7_Dipole_Debye 8.7022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.771

PM7_LUMO_Energy_ev -1.371

PM7_COSMO_Area_square_ang 383.93

PM7_COSMO_Volue_cubic_ang 438.41

PM7_Electron_Affinity_ev 1.371

PM7_Ionization_Energy_ev 9.771

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -5.571

PM7_Electronigativity_ev 5.571

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 3.6947667857142856

OPENEYE_Name 2,2-dichloro-~{N}-(2-hydroxyethyl)-~{N}-[[4-(4-nitrophenoxy)phenyl]methyl]acetamide

SMILES c1cc(ccc1CN(C(=O)C(Cl)Cl)CCO)Oc2ccc(cc2)N(=O)=O

Canonical_SMILES OCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O

InChI 1/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2

InChI_3D 1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,16,14,9,10,11,12,17,13,25,26,19,18,23,20,21,22,24/E:(1,2)(3,4)(5,6)(7,8)(18,19)(24,25)/CRV:21.5/rA:42nCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;;s15;s13;s10;s13s14s15;d13;d18;d18;s16;s11s12;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;1.7321,-3,0;-1.7321,-2,0;-3.4731,5.7656,0;0,-2,0;-.866,-3.5,0;-4.3391,5.2656,0;-3.4731,6.7656,0;2.5981,-3.5,0;0,3.7604,0;-2.2321,-2.866,0;-2.5981,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;-1.4821,-1.567,0;3.0311,-3.25,0;

Duplicates DB13512

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13512.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13512.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13512.sdf

Formula	C₁₇H₁₆Cl₂N₂O₅
MW	399.23
InChIKey	ODCUSWJXZDHLKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.0349
PSA	95.59
MR	99.8238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.47191
PM7_Total_Energy_ev	-4683.04412
PM7_Electronic_Energy_ev	-33617.07732
PM7_Dipole_Debye	8.7022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.771
PM7_LUMO_Energy_ev	-1.371
PM7_COSMO_Area_square_ang	383.93
PM7_COSMO_Volue_cubic_ang	438.41
PM7_Electron_Affinity_ev	1.371
PM7_Ionization_Energy_ev	9.771
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-5.571
PM7_Electronigativity_ev	5.571
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	3.6947667857142856
OPENEYE_Name	2,2-dichloro-~{N}-(2-hydroxyethyl)-~{N}-[[4-(4-nitrophenoxy)phenyl]methyl]acetamide
SMILES	c1cc(ccc1CN(C(=O)C(Cl)Cl)CCO)Oc2ccc(cc2)N(=O)=O
Canonical_SMILES	OCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O
InChI	1/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2
InChI_3D	1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,16,14,9,10,11,12,17,13,25,26,19,18,23,20,21,22,24/E:(1,2)(3,4)(5,6)(7,8)(18,19)(24,25)/CRV:21.5/rA:42nCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;;s15;s13;s10;s13s14s15;d13;d18;d18;s16;s11s12;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;1.7321,-3,0;-1.7321,-2,0;-3.4731,5.7656,0;0,-2,0;-.866,-3.5,0;-4.3391,5.2656,0;-3.4731,6.7656,0;2.5981,-3.5,0;0,3.7604,0;-2.2321,-2.866,0;-2.5981,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;-1.4821,-1.567,0;3.0311,-3.25,0;
Duplicates	DB13512
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13512.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13512.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13512.sdf