CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16434 (5643)

Formula C₁₄H₁₃NO₂

MW 227.26

InChIKey UNHSJQXRZCIATF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.0957

PSA 40.54

MR 67.0145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.3764

PM7_Total_Energy_ev -2670.30384

PM7_Electronic_Energy_ev -16304.86462

PM7_Dipole_Debye 3.24227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 261.78

PM7_COSMO_Volue_cubic_ang 275.39

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.4864408767772512

OPENEYE_Name ~{N}-hydroxy-~{N}-(4-phenylphenyl)acetamide

SMILES c1ccc(cc1)c2ccc(cc2)N(C(=O)C)O

Canonical_SMILES CC(=O)N(c1ccc(cc1)c1ccccc1)O

InChI 1/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3

InChI_3D 1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,8,9,13,10,11,12,15,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s12s13;d13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;.866,7.2708,0;1.732,6.7708,0;0,6.7708,0;.866,8.2708,0;-.866,7.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.982,7.2038,0;1.4821,6.3378,0;2.1651,6.5208,0;-1.299,7.0208,0;

Duplicates ChEBI16434

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16434.sdf

Formula	C₁₄H₁₃NO₂
MW	227.26
InChIKey	UNHSJQXRZCIATF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.0957
PSA	40.54
MR	67.0145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.3764
PM7_Total_Energy_ev	-2670.30384
PM7_Electronic_Energy_ev	-16304.86462
PM7_Dipole_Debye	3.24227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	261.78
PM7_COSMO_Volue_cubic_ang	275.39
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.4864408767772512
OPENEYE_Name	~{N}-hydroxy-~{N}-(4-phenylphenyl)acetamide
SMILES	c1ccc(cc1)c2ccc(cc2)N(C(=O)C)O
Canonical_SMILES	CC(=O)N(c1ccc(cc1)c1ccccc1)O
InChI	1/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3
InChI_3D	1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,8,9,13,10,11,12,15,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s12s13;d13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;.866,7.2708,0;1.732,6.7708,0;0,6.7708,0;.866,8.2708,0;-.866,7.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.982,7.2038,0;1.4821,6.3378,0;2.1651,6.5208,0;-1.299,7.0208,0;
Duplicates	ChEBI16434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16434.sdf