CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187211 (2529108)

Formula C₁₁H₁₀N₂O

MW 186.21

InChIKey LJBUEVBELVMYSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.72918

PSA 44.1

MR 54.545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.48148

PM7_Total_Energy_ev -2152.04435

PM7_Electronic_Energy_ev -12185.51331

PM7_Dipole_Debye 4.02228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 224.55

PM7_COSMO_Volue_cubic_ang 235.3

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.845

PM7_Global_Hardness_ev 4.4225

PM7_Global_Softness_ev 0.22611644997173544

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -1.105625

PM7_Electrophilicity_ev 2.566473742227247

OPENEYE_Name ~{N}-(cyanomethyl)-~{N}-phenyl-prop-2-enamide

SMILES C(#N)CN(c1ccccc1)C(=O)C=C

Canonical_SMILES C=CC(=O)N(c1ccccc1)CC#N

InChI 1/C11H10N2O/c1-2-11(14)13(9-8-12)10-6-4-3-5-7-10/h2-7H,1,9H2

InChI_3D 1S/C11H10N2O/c1-2-11(14)13(9-8-12)10-6-4-3-5-7-10/h2-7H,1,9H2

AuxInfo 1/0/N:8,9,2,3,4,5,6,1,11,7,10,12,13,14/E:(4,5)(6,7)/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;d8;s9;s1;t1;s7s10s11;d10;s2;s3;s4;s5;s6;s8;s8;s9;s11;s11;/rC:-1.7321,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.732,5.0104,0;.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,3.0104,0;1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.732,5.5104,0;2.1651,4.7604,0;.433,4.7604,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates CHEMBL5187211

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187211.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187211.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187211.sdf

Formula	C₁₁H₁₀N₂O
MW	186.21
InChIKey	LJBUEVBELVMYSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.72918
PSA	44.1
MR	54.545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.48148
PM7_Total_Energy_ev	-2152.04435
PM7_Electronic_Energy_ev	-12185.51331
PM7_Dipole_Debye	4.02228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	224.55
PM7_COSMO_Volue_cubic_ang	235.3
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.845
PM7_Global_Hardness_ev	4.4225
PM7_Global_Softness_ev	0.22611644997173544
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-1.105625
PM7_Electrophilicity_ev	2.566473742227247
OPENEYE_Name	~{N}-(cyanomethyl)-~{N}-phenyl-prop-2-enamide
SMILES	C(#N)CN(c1ccccc1)C(=O)C=C
Canonical_SMILES	C=CC(=O)N(c1ccccc1)CC#N
InChI	1/C11H10N2O/c1-2-11(14)13(9-8-12)10-6-4-3-5-7-10/h2-7H,1,9H2
InChI_3D	1S/C11H10N2O/c1-2-11(14)13(9-8-12)10-6-4-3-5-7-10/h2-7H,1,9H2
AuxInfo	1/0/N:8,9,2,3,4,5,6,1,11,7,10,12,13,14/E:(4,5)(6,7)/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;d8;s9;s1;t1;s7s10s11;d10;s2;s3;s4;s5;s6;s8;s8;s9;s11;s11;/rC:-1.7321,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.732,5.0104,0;.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,3.0104,0;1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.732,5.5104,0;2.1651,4.7604,0;.433,4.7604,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	CHEMBL5187211
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187211.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187211.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187211.sdf