CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104382 (4554)

Formula C₁₅H₁₄N₂O₂

MW 254.29

InChIKey KQOWSDXFZZHXDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

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 1.86

logP 2.24038

PSA 53.33

MR 74.596

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.11119

PM7_Total_Energy_ev -2992.86132

PM7_Electronic_Energy_ev -20481.38165

PM7_Dipole_Debye 8.05164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 278.91

PM7_COSMO_Volue_cubic_ang 306.42

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.872973397786696

OPENEYE_Name 2,2-dimethyl-4-(2-oxoazetidin-1-yl)chromene-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(=CC(O2)(C)C)N3C(=O)CC3

Canonical_SMILES N#Cc1ccc2c(c1)C(=CC(O2)(C)C)N1CCC1=O

InChI 1/C15H14N2O2/c1-15(2)8-12(17-6-5-14(17)18)11-7-10(9-16)3-4-13(11)19-15/h3-4,7-8H,5-6H2,1-2H3

InChI_3D 1S/C15H14N2O2/c1-15(2)8-12(17-6-5-14(17)18)11-7-10(9-16)3-4-13(11)19-15/h3-4,7-8H,5-6H2,1-2H3

AuxInfo 1/0/N:14,15,2,3,11,12,4,8,1,5,6,9,7,10,13,16,17,18,19/E:(1,2)/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s6d8;;s10;s11;s8;s13;s13;t1;s9s10s12;d10;s7s13;s2;s3;s4;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:-.7293,4.1576,0;.9492,4.6074,0;1.9216,4.3506,0;.4959,2.9315,0;.2364,3.8979,0;1.4602,2.6666,0;2.1748,3.376,0;2.686,1.4316,0;1.7157,1.6983,0;.0051,.9999,0;;.9999,-.0051,0;3.4007,2.1411,0;4.9904,2.8727,0;4.3982,.7032,0;-1.695,4.4173,0;1.005,.9948,0;-.6984,1.7106,0;3.1451,3.1173,0;.8195,5.0902,0;2.2759,4.7034,0;.1413,2.579,0;2.813,.948,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;4.7814,3.3269,0;5.1994,2.4185,0;5.4446,3.0817,0;4.809,.9882,0;3.9874,.4182,0;4.6832,.2924,0;

Duplicates CHEMBL104382

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104382.sdf

Formula	C₁₅H₁₄N₂O₂
MW	254.29
InChIKey	KQOWSDXFZZHXDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
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	1.86
logP	2.24038
PSA	53.33
MR	74.596
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.11119
PM7_Total_Energy_ev	-2992.86132
PM7_Electronic_Energy_ev	-20481.38165
PM7_Dipole_Debye	8.05164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	278.91
PM7_COSMO_Volue_cubic_ang	306.42
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.872973397786696
OPENEYE_Name	2,2-dimethyl-4-(2-oxoazetidin-1-yl)chromene-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(=CC(O2)(C)C)N3C(=O)CC3
Canonical_SMILES	N#Cc1ccc2c(c1)C(=CC(O2)(C)C)N1CCC1=O
InChI	1/C15H14N2O2/c1-15(2)8-12(17-6-5-14(17)18)11-7-10(9-16)3-4-13(11)19-15/h3-4,7-8H,5-6H2,1-2H3
InChI_3D	1S/C15H14N2O2/c1-15(2)8-12(17-6-5-14(17)18)11-7-10(9-16)3-4-13(11)19-15/h3-4,7-8H,5-6H2,1-2H3
AuxInfo	1/0/N:14,15,2,3,11,12,4,8,1,5,6,9,7,10,13,16,17,18,19/E:(1,2)/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s6d8;;s10;s11;s8;s13;s13;t1;s9s10s12;d10;s7s13;s2;s3;s4;s8;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:-.7293,4.1576,0;.9492,4.6074,0;1.9216,4.3506,0;.4959,2.9315,0;.2364,3.8979,0;1.4602,2.6666,0;2.1748,3.376,0;2.686,1.4316,0;1.7157,1.6983,0;.0051,.9999,0;;.9999,-.0051,0;3.4007,2.1411,0;4.9904,2.8727,0;4.3982,.7032,0;-1.695,4.4173,0;1.005,.9948,0;-.6984,1.7106,0;3.1451,3.1173,0;.8195,5.0902,0;2.2759,4.7034,0;.1413,2.579,0;2.813,.948,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;4.7814,3.3269,0;5.1994,2.4185,0;5.4446,3.0817,0;4.809,.9882,0;3.9874,.4182,0;4.6832,.2924,0;
Duplicates	CHEMBL104382
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104382.sdf