CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06802 (6121)

Formula C₁₅H₁₄N₂O₂

MW 254.29

InChIKey QEFAQIPZVLVERP-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.8091

PSA 86.18

MR 73.4013

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.24796

PM7_Total_Energy_ev -2994.41691

PM7_Electronic_Energy_ev -20119.28259

PM7_Dipole_Debye 4.94943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 273.73

PM7_COSMO_Volue_cubic_ang 306.69

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.6832136318345996

OPENEYE_Name 2-(2-amino-3-benzoyl-phenyl)acetamide

SMILES c1ccc(cc1)C(=O)c2cccc(c2N)CC(=O)N

Canonical_SMILES NC(=O)Cc1cccc(c1N)C(=O)c1ccccc1

InChI 1/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)/f/h16H2

InChI_3D 1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,15,9,11,10,14,12,13,17,16,19,18/E:(2,3)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9s10;;s11s14;s12;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.607,5.2552,0;0,2.0104,0;-.866,4.2604,0;-1.738,5.7604,0;-.8631,5.2655,0;0,3.7604,0;-1.7498,7.7604,0;-1.7439,6.7604,0;.0015,5.7681,0;-2.6187,8.2552,0;.866,4.2604,0;-.8867,8.2655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0411,5.5033,0;-1.2439,6.7633,0;-2.2438,6.7574,0;.4352,5.5194,0;0,6.2681,0;-3.0502,8.0027,0;-2.6217,8.7552,0;

Duplicates DB06802

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06802.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06802.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06802.sdf

Formula	C₁₅H₁₄N₂O₂
MW	254.29
InChIKey	QEFAQIPZVLVERP-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.8091
PSA	86.18
MR	73.4013
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.24796
PM7_Total_Energy_ev	-2994.41691
PM7_Electronic_Energy_ev	-20119.28259
PM7_Dipole_Debye	4.94943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	273.73
PM7_COSMO_Volue_cubic_ang	306.69
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.6832136318345996
OPENEYE_Name	2-(2-amino-3-benzoyl-phenyl)acetamide
SMILES	c1ccc(cc1)C(=O)c2cccc(c2N)CC(=O)N
Canonical_SMILES	NC(=O)Cc1cccc(c1N)C(=O)c1ccccc1
InChI	1/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)/f/h16H2
InChI_3D	1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,15,9,11,10,14,12,13,17,16,19,18/E:(2,3)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9s10;;s11s14;s12;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.607,5.2552,0;0,2.0104,0;-.866,4.2604,0;-1.738,5.7604,0;-.8631,5.2655,0;0,3.7604,0;-1.7498,7.7604,0;-1.7439,6.7604,0;.0015,5.7681,0;-2.6187,8.2552,0;.866,4.2604,0;-.8867,8.2655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0411,5.5033,0;-1.2439,6.7633,0;-2.2438,6.7574,0;.4352,5.5194,0;0,6.2681,0;-3.0502,8.0027,0;-2.6217,8.7552,0;
Duplicates	DB06802
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06802.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06802.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06802.sdf