CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31995_s0 (9962)

Formula C₉H₁₂O

MW 136.19

InChIKey DYUQAZSOFZSPHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.13

PSA 20.23

MR 42.1838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.76649

PM7_Total_Energy_ev -1562.76231

PM7_Electronic_Energy_ev -8161.36532

PM7_Dipole_Debye 2.11757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev 0.214

PM7_COSMO_Area_square_ang 181.05

PM7_COSMO_Volue_cubic_ang 186.55

PM7_Electron_Affinity_ev -0.214

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.2324388502098906

OPENEYE_Name (1~{R})-1-phenylpropan-1-ol

SMILES c1ccc(cc1)C(CC)O

Canonical_SMILES CC[C@H](c1ccccc1)O

InChI 1/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

InChI_3D 1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/E:(4,5)(6,7)/rA:22cCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;.5,3.7604,0;.433,5.0104,0;

Duplicates ChEBI31995_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31995_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31995_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31995_s0.sdf

Formula	C₉H₁₂O
MW	136.19
InChIKey	DYUQAZSOFZSPHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.13
PSA	20.23
MR	42.1838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.76649
PM7_Total_Energy_ev	-1562.76231
PM7_Electronic_Energy_ev	-8161.36532
PM7_Dipole_Debye	2.11757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	0.214
PM7_COSMO_Area_square_ang	181.05
PM7_COSMO_Volue_cubic_ang	186.55
PM7_Electron_Affinity_ev	-0.214
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.2324388502098906
OPENEYE_Name	(1~{R})-1-phenylpropan-1-ol
SMILES	c1ccc(cc1)C(CC)O
Canonical_SMILES	CC[C@H](c1ccccc1)O
InChI	1/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChI_3D	1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/E:(4,5)(6,7)/rA:22cCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;.5,3.7604,0;.433,5.0104,0;
Duplicates	ChEBI31995_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31995_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31995_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31995_s0.sdf