CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39940 (12837)

Formula C₉H₁₀O

MW 134.18

InChIKey YGCZTXZTJXYWCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.8181

PSA 17.07

MR 41.222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.39711

PM7_Total_Energy_ev -1535.37502

PM7_Electronic_Energy_ev -7463.72782

PM7_Dipole_Debye 2.7999

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev 0.158

PM7_COSMO_Area_square_ang 180.89

PM7_COSMO_Volue_cubic_ang 179.59

PM7_Electron_Affinity_ev -0.158

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 2.288303861892583

OPENEYE_Name 3-phenylpropanal

SMILES c1ccc(cc1)CCC=O

Canonical_SMILES O=CCCc1ccccc1

InChI 1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

InChI_3D 1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

AuxInfo 1/0/N:1,2,3,9,4,5,8,7,6,10/E:(2,3)(5,6)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;.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;-.433,5.2604,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates ChEBI39940

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39940.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39940.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39940.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	YGCZTXZTJXYWCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.8181
PSA	17.07
MR	41.222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.39711
PM7_Total_Energy_ev	-1535.37502
PM7_Electronic_Energy_ev	-7463.72782
PM7_Dipole_Debye	2.7999
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	0.158
PM7_COSMO_Area_square_ang	180.89
PM7_COSMO_Volue_cubic_ang	179.59
PM7_Electron_Affinity_ev	-0.158
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	2.288303861892583
OPENEYE_Name	3-phenylpropanal
SMILES	c1ccc(cc1)CCC=O
Canonical_SMILES	O=CCCc1ccccc1
InChI	1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
InChI_3D	1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
AuxInfo	1/0/N:1,2,3,9,4,5,8,7,6,10/E:(2,3)(5,6)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;.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;-.433,5.2604,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	ChEBI39940
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39940.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39940.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39940.sdf