CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180396 (96249)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey AMHRXSOVSAQOKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.4281

PSA 26.3

MR 47.503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.7681

PM7_Total_Energy_ev -1980.80833

PM7_Electronic_Energy_ev -10146.28676

PM7_Dipole_Debye 1.7518

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 213.27

PM7_COSMO_Volue_cubic_ang 214.06

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.795

PM7_Global_Hardness_ev 4.8975

PM7_Global_Softness_ev 0.20418580908626852

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.224375

PM7_Electrophilicity_ev 2.302016564573762

OPENEYE_Name 3-phenylpropyl formate

SMILES c1ccc(cc1)CCCOC=O

Canonical_SMILES O=COCCCc1ccccc1

InChI 1/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2

InChI_3D 1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2

AuxInfo 1/0/N:1,2,3,9,4,5,8,10,7,6,11,12/E:(2,3)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;d7;s7s10;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,7.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates ChEBI180396

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180396.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180396.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180396.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	AMHRXSOVSAQOKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.4281
PSA	26.3
MR	47.503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.7681
PM7_Total_Energy_ev	-1980.80833
PM7_Electronic_Energy_ev	-10146.28676
PM7_Dipole_Debye	1.7518
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	213.27
PM7_COSMO_Volue_cubic_ang	214.06
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.795
PM7_Global_Hardness_ev	4.8975
PM7_Global_Softness_ev	0.20418580908626852
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.224375
PM7_Electrophilicity_ev	2.302016564573762
OPENEYE_Name	3-phenylpropyl formate
SMILES	c1ccc(cc1)CCCOC=O
Canonical_SMILES	O=COCCCc1ccccc1
InChI	1/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChI_3D	1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
AuxInfo	1/0/N:1,2,3,9,4,5,8,10,7,6,11,12/E:(2,3)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;d7;s7s10;s1;s2;s3;s4;s5;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,7.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	ChEBI180396
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180396.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180396.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180396.sdf