CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47791_s0_t0 (13820)

Formula C₈H₉NO

MW 135.17

InChIKey CXISHLWVCSLKOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 1.6891

PSA 32.59

MR 40.6295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.73389

PM7_Total_Energy_ev -1584.08583

PM7_Electronic_Energy_ev -7580.80189

PM7_Dipole_Debye 1.08357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 175.85

PM7_COSMO_Volue_cubic_ang 174.05

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 9.728

PM7_Global_Hardness_ev 4.864

PM7_Global_Softness_ev 0.20559210526315788

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.216

PM7_Electrophilicity_ev 2.3487253289473684

OPENEYE_Name (1~{Z})-2-phenylacetaldehyde oxime

SMILES c1ccc(cc1)CC=NO

Canonical_SMILES O/N=CCc1ccccc1

InChI 1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2

InChI_3D 1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-

AuxInfo 1/0/N:1,2,3,4,5,8,7,6,9,10/E:(2,3)(4,5)/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;w7;s9;s1;s2;s3;s4;s5;s7;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.299,5.7604,0;

Duplicates ChEBI47791_s0_t0;ChEBI47793_t0;ChEBI50723_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t0.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	CXISHLWVCSLKOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	1.6891
PSA	32.59
MR	40.6295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.73389
PM7_Total_Energy_ev	-1584.08583
PM7_Electronic_Energy_ev	-7580.80189
PM7_Dipole_Debye	1.08357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	175.85
PM7_COSMO_Volue_cubic_ang	174.05
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	9.728
PM7_Global_Hardness_ev	4.864
PM7_Global_Softness_ev	0.20559210526315788
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.216
PM7_Electrophilicity_ev	2.3487253289473684
OPENEYE_Name	(1~{Z})-2-phenylacetaldehyde oxime
SMILES	c1ccc(cc1)CC=NO
Canonical_SMILES	O/N=CCc1ccccc1
InChI	1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2
InChI_3D	1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-
AuxInfo	1/0/N:1,2,3,4,5,8,7,6,9,10/E:(2,3)(4,5)/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;w7;s9;s1;s2;s3;s4;s5;s7;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.299,5.7604,0;
Duplicates	ChEBI47791_s0_t0;ChEBI47793_t0;ChEBI50723_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t0.sdf