CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106824_t0 (7240)

Formula C₁₅H₁₁NO₃

MW 253.26

InChIKey SMFBODMWKWBFOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.9055

PSA 66.73

MR 73.49

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.77479

PM7_Total_Energy_ev -3058.90811

PM7_Electronic_Energy_ev -18360.94996

PM7_Dipole_Debye 2.64795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.167

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 283.69

PM7_COSMO_Volue_cubic_ang 298.81

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 10.167

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -5.8755

PM7_Electronigativity_ev 5.8755

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 4.022078556448794

OPENEYE_Name (~{E})-3-(3-nitrophenyl)-1-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C(=O)C=Cc2cccc(c2)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccccc1)/C=C/c1cccc(c1)[N](=O)O

InChI 1/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H

InChI_3D 1S/C15H12NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H,(H,18,19)/b10-9+

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,13,14,9,11,10,12,15,16,18,17,19/E:(2,3)(6,7)(18,19)/CRV:16.5/rA:30nCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s11;w13;s10s14;s12;s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5974,6.5142,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,6.0104,0;3.4686,6.0129,0;2.6033,4.5091,0;0,2.0104,0;1.7321,5.0104,0;3.476,5.0078,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;4.3428,4.509,0;5.2081,5.0103,0;-.866,3.5104,0;4.3442,3.509,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,7.0142,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,6.2598,0;3.9005,6.2648,0;2.6026,4.0091,0;.433,4.7604,0;1.299,3.2604,0;

Duplicates CHEMBL106824_t0;CHEMBL106824_t1;CHEMBL1899914_t0;CHEMBL1899914_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106824_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106824_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106824_t0.sdf

Formula	C₁₅H₁₁NO₃
MW	253.26
InChIKey	SMFBODMWKWBFOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.9055
PSA	66.73
MR	73.49
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.77479
PM7_Total_Energy_ev	-3058.90811
PM7_Electronic_Energy_ev	-18360.94996
PM7_Dipole_Debye	2.64795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.167
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	283.69
PM7_COSMO_Volue_cubic_ang	298.81
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	10.167
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-5.8755
PM7_Electronigativity_ev	5.8755
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	4.022078556448794
OPENEYE_Name	(~{E})-3-(3-nitrophenyl)-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=Cc2cccc(c2)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccccc1)/C=C/c1cccc(c1)[N](=O)O
InChI	1/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H
InChI_3D	1S/C15H12NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H,(H,18,19)/b10-9+
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,13,14,9,11,10,12,15,16,18,17,19/E:(2,3)(6,7)(18,19)/CRV:16.5/rA:30nCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s11;w13;s10s14;s12;s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5974,6.5142,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,6.0104,0;3.4686,6.0129,0;2.6033,4.5091,0;0,2.0104,0;1.7321,5.0104,0;3.476,5.0078,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;4.3428,4.509,0;5.2081,5.0103,0;-.866,3.5104,0;4.3442,3.509,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,7.0142,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,6.2598,0;3.9005,6.2648,0;2.6026,4.0091,0;.433,4.7604,0;1.299,3.2604,0;
Duplicates	CHEMBL106824_t0;CHEMBL106824_t1;CHEMBL1899914_t0;CHEMBL1899914_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106824_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106824_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106824_t0.sdf