CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07826 (7319)

Formula C₂₁H₁₆ClNO₃

MW 365.82

InChIKey DTGVSZSMDOMAEB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.6615

PSA 55.4

MR 101.652

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.98914

PM7_Total_Energy_ev -4133.3709

PM7_Electronic_Energy_ev -32339.02726

PM7_Dipole_Debye 1.67529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 349.28

PM7_COSMO_Volue_cubic_ang 426.72

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 3.211131480090158

OPENEYE_Name 2-(2-benzoyl-4-chloro-phenoxy)-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)C(=O)c2cc(ccc2OCC(=O)Nc3ccccc3)Cl

Canonical_SMILES O=C(Nc1ccccc1)COc1ccc(cc1C(=O)c1ccccc1)Cl

InChI 1/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,21,14,18,16,15,17,20,19,26,22,24,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;;s20;s16s20;d19;d20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;/rC:;-.8588,11.2708,0;-.8675,.4975,0;.8675,.4975,0;.008,10.7721,0;-1.727,10.7746,0;-.8675,1.5027,0;.8675,1.5027,0;.0066,9.7669,0;-1.7284,9.7694,0;-1.7313,5.7642,0;-2.6026,5.2629,0;-1.7373,3.7591,0;0,2.0104,0;-.866,4.2604,0;-.8617,9.2604,0;-.8675,5.2604,0;-2.61,4.2578,0;0,3.7604,0;.0022,7.7592,0;.0007,6.7592,0;-.8631,8.2604,0;.866,4.2604,0;.8689,8.2579,0;-.0007,5.7592,0;-3.4767,3.759,0;0,-.5,0;-.858,11.7708,0;-1.3001,.2469,0;1.3001,.2469,0;.441,11.0221,0;-2.1593,11.0258,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4399,9.5175,0;-2.1625,9.5213,0;-1.7299,6.2642,0;-3.0345,5.5148,0;-1.7365,3.2591,0;.5007,6.7584,0;-.4993,6.7599,0;-1.2965,8.0111,0;

Duplicates DB07826

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07826.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07826.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07826.sdf

Formula	C₂₁H₁₆ClNO₃
MW	365.82
InChIKey	DTGVSZSMDOMAEB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.6615
PSA	55.4
MR	101.652
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.98914
PM7_Total_Energy_ev	-4133.3709
PM7_Electronic_Energy_ev	-32339.02726
PM7_Dipole_Debye	1.67529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	349.28
PM7_COSMO_Volue_cubic_ang	426.72
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	3.211131480090158
OPENEYE_Name	2-(2-benzoyl-4-chloro-phenoxy)-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2OCC(=O)Nc3ccccc3)Cl
Canonical_SMILES	O=C(Nc1ccccc1)COc1ccc(cc1C(=O)c1ccccc1)Cl
InChI	1/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,21,14,18,16,15,17,20,19,26,22,24,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;;s20;s16s20;d19;d20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;/rC:;-.8588,11.2708,0;-.8675,.4975,0;.8675,.4975,0;.008,10.7721,0;-1.727,10.7746,0;-.8675,1.5027,0;.8675,1.5027,0;.0066,9.7669,0;-1.7284,9.7694,0;-1.7313,5.7642,0;-2.6026,5.2629,0;-1.7373,3.7591,0;0,2.0104,0;-.866,4.2604,0;-.8617,9.2604,0;-.8675,5.2604,0;-2.61,4.2578,0;0,3.7604,0;.0022,7.7592,0;.0007,6.7592,0;-.8631,8.2604,0;.866,4.2604,0;.8689,8.2579,0;-.0007,5.7592,0;-3.4767,3.759,0;0,-.5,0;-.858,11.7708,0;-1.3001,.2469,0;1.3001,.2469,0;.441,11.0221,0;-2.1593,11.0258,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4399,9.5175,0;-2.1625,9.5213,0;-1.7299,6.2642,0;-3.0345,5.5148,0;-1.7365,3.2591,0;.5007,6.7584,0;-.4993,6.7599,0;-1.2965,8.0111,0;
Duplicates	DB07826
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07826.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07826.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07826.sdf