CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19503 (7141)

Formula C₁₁H₁₄ClNO

MW 211.69

InChIKey MFOUDYKPLGXPGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.6668

PSA 20.31

MR 60.066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.27149

PM7_Total_Energy_ev -2288.684

PM7_Electronic_Energy_ev -13993.27698

PM7_Dipole_Debye 4.66336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 236.75

PM7_COSMO_Volue_cubic_ang 261.61

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.845

PM7_Global_Hardness_ev 4.4225

PM7_Global_Softness_ev 0.22611644997173544

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -1.105625

PM7_Electrophilicity_ev 2.569706755228943

OPENEYE_Name 2-chloro-~{N}-isopropyl-~{N}-phenyl-acetamide

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

Canonical_SMILES ClCC(=O)N(c1ccccc1)C(C)C

InChI 1/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI_3D 1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,10,11,6,7,14,12,13/E:(1,2)(4,5)(6,7)/rA:28nCCCCCCCCCCCNOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8s9;s6s7s11;d7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.366,3.3944,0;-.366,5.1264,0;1.7321,3.7604,0;-.866,4.2604,0;0,3.7604,0;.866,5.2604,0;2.5981,3.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;1.4821,3.3274,0;1.9821,4.1934,0;-1.299,4.5104,0;

Duplicates ChEBI19503

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19503.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19503.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19503.sdf

Formula	C₁₁H₁₄ClNO
MW	211.69
InChIKey	MFOUDYKPLGXPGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.6668
PSA	20.31
MR	60.066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.27149
PM7_Total_Energy_ev	-2288.684
PM7_Electronic_Energy_ev	-13993.27698
PM7_Dipole_Debye	4.66336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	236.75
PM7_COSMO_Volue_cubic_ang	261.61
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.845
PM7_Global_Hardness_ev	4.4225
PM7_Global_Softness_ev	0.22611644997173544
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-1.105625
PM7_Electrophilicity_ev	2.569706755228943
OPENEYE_Name	2-chloro-~{N}-isopropyl-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)CCl)C(C)C
Canonical_SMILES	ClCC(=O)N(c1ccccc1)C(C)C
InChI	1/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI_3D	1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,10,11,6,7,14,12,13/E:(1,2)(4,5)(6,7)/rA:28nCCCCCCCCCCCNOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8s9;s6s7s11;d7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.366,3.3944,0;-.366,5.1264,0;1.7321,3.7604,0;-.866,4.2604,0;0,3.7604,0;.866,5.2604,0;2.5981,3.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;1.4821,3.3274,0;1.9821,4.1934,0;-1.299,4.5104,0;
Duplicates	ChEBI19503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19503.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19503.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19503.sdf