CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191028 (104893)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey IBSCJDKXUQIEPQ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

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 1.8

logP 2.7692

PSA 55.12

MR 58.3016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.56637

PM7_Total_Energy_ev -2235.6627

PM7_Electronic_Energy_ev -13658.59646

PM7_Dipole_Debye 4.68903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 239.06

PM7_COSMO_Volue_cubic_ang 253.44

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.1257131657827992

OPENEYE_Name 4-amino-~{N}-~{tert}-butyl-benzamide

SMILES c1cc(ccc1C(=O)NC(C)(C)C)N

Canonical_SMILES O=C(c1ccc(cc1)N)NC(C)(C)C

InChI 1/C11H16N2O/c1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H16N2O/c1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8s9s10;s6;s7s11;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;-.134,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;

Duplicates ChEBI191028

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191028.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191028.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191028.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	IBSCJDKXUQIEPQ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
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	1.8
logP	2.7692
PSA	55.12
MR	58.3016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.56637
PM7_Total_Energy_ev	-2235.6627
PM7_Electronic_Energy_ev	-13658.59646
PM7_Dipole_Debye	4.68903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	239.06
PM7_COSMO_Volue_cubic_ang	253.44
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.1257131657827992
OPENEYE_Name	4-amino-~{N}-~{tert}-butyl-benzamide
SMILES	c1cc(ccc1C(=O)NC(C)(C)C)N
Canonical_SMILES	O=C(c1ccc(cc1)N)NC(C)(C)C
InChI	1/C11H16N2O/c1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H16N2O/c1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8s9s10;s6;s7s11;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;-.134,-2.5,0;1.866,-2.5,0;.866,-2.5,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;
Duplicates	ChEBI191028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191028.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191028.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191028.sdf