CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31993 (9960)

Formula C₁₂H₁₆N₂O₂

MW 220.27

InChIKey KEVKBVWYVMVEBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.1277

PSA 40.62

MR 63.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.10011

PM7_Total_Energy_ev -2652.88053

PM7_Electronic_Energy_ev -17081.36073

PM7_Dipole_Debye 7.75039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev 0.234

PM7_COSMO_Area_square_ang 255.94

PM7_COSMO_Volue_cubic_ang 279.03

PM7_Electron_Affinity_ev -0.234

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -4.2515

PM7_Electronigativity_ev 4.2515

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 2.014853667372645

OPENEYE_Name 2-(~{N}-acetylanilino)-~{N},~{N}-dimethyl-acetamide

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

Canonical_SMILES CN(C(=O)CN(c1ccccc1)C(=O)C)C

InChI 1/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

InChI_3D 1S/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

AuxInfo 1/0/N:9,10,11,1,2,3,4,5,12,7,6,8,14,13,15,16/E:(2,3)(5,6)(7,8)/rA:32nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;s8;s6s7s12;s8s10s11;d7;d8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-1.7321,4.0104,0;.866,4.5104,0;-3.4641,4.0104,0;-2.5981,2.5104,0;-.866,3.5104,0;0,3.0104,0;-2.5981,3.5104,0;1.7321,3.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-3.8971,4.2604,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI31993

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31993.sdf

Formula	C₁₂H₁₆N₂O₂
MW	220.27
InChIKey	KEVKBVWYVMVEBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.1277
PSA	40.62
MR	63.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.10011
PM7_Total_Energy_ev	-2652.88053
PM7_Electronic_Energy_ev	-17081.36073
PM7_Dipole_Debye	7.75039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	0.234
PM7_COSMO_Area_square_ang	255.94
PM7_COSMO_Volue_cubic_ang	279.03
PM7_Electron_Affinity_ev	-0.234
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-4.2515
PM7_Electronigativity_ev	4.2515
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	2.014853667372645
OPENEYE_Name	2-(~{N}-acetylanilino)-~{N},~{N}-dimethyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)C)CC(=O)N(C)C
Canonical_SMILES	CN(C(=O)CN(c1ccccc1)C(=O)C)C
InChI	1/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChI_3D	1S/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
AuxInfo	1/0/N:9,10,11,1,2,3,4,5,12,7,6,8,14,13,15,16/E:(2,3)(5,6)(7,8)/rA:32nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;s8;s6s7s12;s8s10s11;d7;d8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-1.7321,4.0104,0;.866,4.5104,0;-3.4641,4.0104,0;-2.5981,2.5104,0;-.866,3.5104,0;0,3.0104,0;-2.5981,3.5104,0;1.7321,3.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-3.8971,4.2604,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI31993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31993.sdf