CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186219 (2528053)

Formula C₁₄H₁₅NO

MW 213.28

InChIKey ZZCZQIPCRWOFJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

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 2.71

logP 2.4221

PSA 20.31

MR 65.547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.22106

PM7_Total_Energy_ev -2401.56414

PM7_Electronic_Energy_ev -15133.70399

PM7_Dipole_Debye 5.71882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 257.1

PM7_COSMO_Volue_cubic_ang 274.44

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 2.7830157950623837

OPENEYE_Name 2-azulen-6-yl-~{N},~{N}-dimethyl-acetamide

SMILES c1cc-2ccc(ccc2c1)CC(=O)N(C)C

Canonical_SMILES CN(C(=O)Cc1ccc2c(cc1)ccc2)C

InChI 1/C14H15NO/c1-15(2)14(16)10-11-6-8-12-4-3-5-13(12)9-7-11/h3-9H,10H2,1-2H3

InChI_3D 1S/C14H15NO/c1-15(2)14(16)10-11-6-8-12-4-3-5-13(12)9-7-11/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,5,7,4,6,3,14,10,8,9,11,15,16/E:(1,2)(4,5)(6,7)(8,9)(12,13)/rA:31nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;s2d6;s3d5s8;s4d7;;;;s10s11;s11s12s13;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.7428,.0008,0;3.1582,.8139,0;1.4131,-1.1217,0;.434,-.9043,0;3.15,-.8066,0;1.4123,1.1345,0;.4318,.9084,0;2.2003,.5077,0;2.1989,-.4923,0;;-2,-.0037,0;-1.9968,-1.7358,0;-3.4984,-.8726,0;-1,-.0019,0;-2.4984,-.8707,0;-2.5016,.8614,0;4.2428,-.0017,0;3.315,1.2887,0;1.5263,-1.6087,0;.1231,-1.2959,0;3.3021,-1.2829,0;1.5227,1.6222,0;.1186,1.2982,0;-1.5642,-1.485,0;-2.4293,-1.9866,0;-1.746,-2.1683,0;-3.4993,-.3726,0;-3.9984,-.8735,0;-3.4974,-1.3726,0;-.9991,-.5019,0;-1.0009,.4981,0;

Duplicates CHEMBL5186219

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186219.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186219.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186219.sdf

Formula	C₁₄H₁₅NO
MW	213.28
InChIKey	ZZCZQIPCRWOFJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
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	2.71
logP	2.4221
PSA	20.31
MR	65.547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.22106
PM7_Total_Energy_ev	-2401.56414
PM7_Electronic_Energy_ev	-15133.70399
PM7_Dipole_Debye	5.71882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	257.1
PM7_COSMO_Volue_cubic_ang	274.44
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	2.7830157950623837
OPENEYE_Name	2-azulen-6-yl-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc-2ccc(ccc2c1)CC(=O)N(C)C
Canonical_SMILES	CN(C(=O)Cc1ccc2c(cc1)ccc2)C
InChI	1/C14H15NO/c1-15(2)14(16)10-11-6-8-12-4-3-5-13(12)9-7-11/h3-9H,10H2,1-2H3
InChI_3D	1S/C14H15NO/c1-15(2)14(16)10-11-6-8-12-4-3-5-13(12)9-7-11/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,5,7,4,6,3,14,10,8,9,11,15,16/E:(1,2)(4,5)(6,7)(8,9)(12,13)/rA:31nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;s2d6;s3d5s8;s4d7;;;;s10s11;s11s12s13;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.7428,.0008,0;3.1582,.8139,0;1.4131,-1.1217,0;.434,-.9043,0;3.15,-.8066,0;1.4123,1.1345,0;.4318,.9084,0;2.2003,.5077,0;2.1989,-.4923,0;;-2,-.0037,0;-1.9968,-1.7358,0;-3.4984,-.8726,0;-1,-.0019,0;-2.4984,-.8707,0;-2.5016,.8614,0;4.2428,-.0017,0;3.315,1.2887,0;1.5263,-1.6087,0;.1231,-1.2959,0;3.3021,-1.2829,0;1.5227,1.6222,0;.1186,1.2982,0;-1.5642,-1.485,0;-2.4293,-1.9866,0;-1.746,-2.1683,0;-3.4993,-.3726,0;-3.9984,-.8735,0;-3.4974,-1.3726,0;-.9991,-.5019,0;-1.0009,.4981,0;
Duplicates	CHEMBL5186219
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186219.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186219.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186219.sdf