CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37829_t1 (12174)

Formula C₇H₇NO

MW 121.14

InChIKey VTWKXBJHBHYJBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 3

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 2.55

logP 1.4947

PSA 32.59

MR 35.8225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.17762

PM7_Total_Energy_ev -1434.03047

PM7_Electronic_Energy_ev -6262.9474

PM7_Dipole_Debye 1.06119

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 159.49

PM7_COSMO_Volue_cubic_ang 151.33

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.816240250696379

OPENEYE_Name (~{E})-benzaldehyde oxime

SMILES C(=NO)c1ccccc1

Canonical_SMILES O/N=C/c1ccccc1

InChI 1/C7H7NO/c9-8-6-7-4-2-1-3-5-7/h1-6,9H

InChI_3D 1S/C7H7NO/c9-8-6-7-4-2-1-3-5-7/h1-6,9H/b8-6+

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)/rA:16nCCCCCCCNOHHHHHHH/rB:;d2;s2;s3;d4;s1d5s6;w1;s8;s2;s3;s4;s5;s6;s1;s9;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,4.7604,0;

Duplicates ChEBI37829_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t1.sdf

Formula	C₇H₇NO
MW	121.14
InChIKey	VTWKXBJHBHYJBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	3
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	2.55
logP	1.4947
PSA	32.59
MR	35.8225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.17762
PM7_Total_Energy_ev	-1434.03047
PM7_Electronic_Energy_ev	-6262.9474
PM7_Dipole_Debye	1.06119
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	159.49
PM7_COSMO_Volue_cubic_ang	151.33
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.816240250696379
OPENEYE_Name	(~{E})-benzaldehyde oxime
SMILES	C(=NO)c1ccccc1
Canonical_SMILES	O/N=C/c1ccccc1
InChI	1/C7H7NO/c9-8-6-7-4-2-1-3-5-7/h1-6,9H
InChI_3D	1S/C7H7NO/c9-8-6-7-4-2-1-3-5-7/h1-6,9H/b8-6+
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)/rA:16nCCCCCCCNOHHHHHHH/rB:;d2;s2;s3;d4;s1d5s6;w1;s8;s2;s3;s4;s5;s6;s1;s9;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,4.7604,0;
Duplicates	ChEBI37829_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t1.sdf