CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6342 (2755)

Formula C₁₅H₁₆N₂O

MW 240.3

InChIKey HZIWGOAXOBPQGY-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.7921

PSA 55.12

MR 74.9926

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.93656

PM7_Total_Energy_ev -2726.40111

PM7_Electronic_Energy_ev -18275.91202

PM7_Dipole_Debye 5.41275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 278.61

PM7_COSMO_Volue_cubic_ang 301.8

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.270074038691187

OPENEYE_Name 4-amino-~{N}-(2,6-dimethylphenyl)benzamide

SMILES c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)N)C

Canonical_SMILES O=C(c1ccc(cc1)N)Nc1c(C)cccc1C

InChI 1/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:14,15,1,4,5,2,3,6,7,9,10,8,11,12,13,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;s9;s10;s11;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:;.0015,5.7579,0;-1.7335,5.7579,0;-.8675,.4975,0;.8675,.4975,0;.0015,6.7631,0;-1.7335,6.7631,0;-.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2708,0;0,2.0104,0;-.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,8.2708,0;0,3.7604,0;-1.7321,3.7604,0;0,-.5,0;.4341,5.5073,0;-2.1662,5.5073,0;-1.3001,.2469,0;1.3001,.2469,0;.4352,7.0118,0;-2.1673,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,8.5208,0;-1.299,8.5208,0;.433,4.0104,0;

Duplicates ChEBI6342

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6342.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6342.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6342.sdf

Formula	C₁₅H₁₆N₂O
MW	240.3
InChIKey	HZIWGOAXOBPQGY-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.7921
PSA	55.12
MR	74.9926
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.93656
PM7_Total_Energy_ev	-2726.40111
PM7_Electronic_Energy_ev	-18275.91202
PM7_Dipole_Debye	5.41275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	278.61
PM7_COSMO_Volue_cubic_ang	301.8
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.270074038691187
OPENEYE_Name	4-amino-~{N}-(2,6-dimethylphenyl)benzamide
SMILES	c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)N)C
Canonical_SMILES	O=C(c1ccc(cc1)N)Nc1c(C)cccc1C
InChI	1/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:14,15,1,4,5,2,3,6,7,9,10,8,11,12,13,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;s9;s10;s11;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:;.0015,5.7579,0;-1.7335,5.7579,0;-.8675,.4975,0;.8675,.4975,0;.0015,6.7631,0;-1.7335,6.7631,0;-.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2708,0;0,2.0104,0;-.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,8.2708,0;0,3.7604,0;-1.7321,3.7604,0;0,-.5,0;.4341,5.5073,0;-2.1662,5.5073,0;-1.3001,.2469,0;1.3001,.2469,0;.4352,7.0118,0;-2.1673,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,8.5208,0;-1.299,8.5208,0;.433,4.0104,0;
Duplicates	ChEBI6342
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6342.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6342.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6342.sdf