CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194596 (107768)

Formula C₉H₇NO

MW 145.16

InChIKey SBCFGFDAZCTSRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.76088

PSA 40.86

MR 41.3515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.04912

PM7_Total_Energy_ev -1680.6421

PM7_Electronic_Energy_ev -8017.33277

PM7_Dipole_Debye 6.13466

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.582

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 185.2

PM7_COSMO_Volue_cubic_ang 182.14

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 10.582

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -5.9165

PM7_Electronigativity_ev 5.9165

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 3.7514706087236096

OPENEYE_Name 3-acetylbenzonitrile

SMILES C(#N)c1cccc(c1)C(=O)C

Canonical_SMILES N#Cc1cccc(c1)C(=O)C

InChI 1/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3

InChI_3D 1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3

AuxInfo 1/0/N:9,2,3,4,5,1,8,6,7,10,11/rA:18nCCCCCCCCCNOHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;s7;s8;t1;d8;s2;s3;s4;s5;s9;s9;s9;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;2.5981,-.505,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI194596

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194596.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194596.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194596.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	SBCFGFDAZCTSRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.76088
PSA	40.86
MR	41.3515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.04912
PM7_Total_Energy_ev	-1680.6421
PM7_Electronic_Energy_ev	-8017.33277
PM7_Dipole_Debye	6.13466
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.582
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	185.2
PM7_COSMO_Volue_cubic_ang	182.14
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	10.582
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-5.9165
PM7_Electronigativity_ev	5.9165
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	3.7514706087236096
OPENEYE_Name	3-acetylbenzonitrile
SMILES	C(#N)c1cccc(c1)C(=O)C
Canonical_SMILES	N#Cc1cccc(c1)C(=O)C
InChI	1/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
InChI_3D	1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
AuxInfo	1/0/N:9,2,3,4,5,1,8,6,7,10,11/rA:18nCCCCCCCCCNOHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;s7;s8;t1;d8;s2;s3;s4;s5;s9;s9;s9;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;2.5981,-.505,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI194596
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194596.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194596.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194596.sdf