CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193640_s0 (106953)

Formula C₉H₁₂O

MW 136.19

InChIKey RNDNSYIPLPAXAZ-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 1.64

logP 1.7824

PSA 20.23

MR 42.1838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.11265

PM7_Total_Energy_ev -1562.65239

PM7_Electronic_Energy_ev -8068.85867

PM7_Dipole_Debye 1.57457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev 0.174

PM7_COSMO_Area_square_ang 181.7

PM7_COSMO_Volue_cubic_ang 183.42

PM7_Electron_Affinity_ev -0.174

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.794

PM7_Global_Hardness_ev 4.897

PM7_Global_Softness_ev 0.20420665713702266

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.22425

PM7_Electrophilicity_ev 2.27759128037574

OPENEYE_Name (2~{R})-2-phenylpropan-1-ol

SMILES c1ccc(cc1)C(C)CO

Canonical_SMILES OC[C@@H](c1ccccc1)C

InChI 1/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

InChI_3D 1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,9,6,10/E:(3,4)(5,6)/rA:22cCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s8;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;-1,3.7604,0;1,3.7604,0;0,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;2.25,4.1934,0;

Duplicates ChEBI193640_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193640_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193640_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193640_s0.sdf

Formula	C₉H₁₂O
MW	136.19
InChIKey	RNDNSYIPLPAXAZ-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	1.64
logP	1.7824
PSA	20.23
MR	42.1838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.11265
PM7_Total_Energy_ev	-1562.65239
PM7_Electronic_Energy_ev	-8068.85867
PM7_Dipole_Debye	1.57457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	0.174
PM7_COSMO_Area_square_ang	181.7
PM7_COSMO_Volue_cubic_ang	183.42
PM7_Electron_Affinity_ev	-0.174
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.794
PM7_Global_Hardness_ev	4.897
PM7_Global_Softness_ev	0.20420665713702266
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.22425
PM7_Electrophilicity_ev	2.27759128037574
OPENEYE_Name	(2~{R})-2-phenylpropan-1-ol
SMILES	c1ccc(cc1)C(C)CO
Canonical_SMILES	OC[C@@H](c1ccccc1)C
InChI	1/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChI_3D	1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,9,6,10/E:(3,4)(5,6)/rA:22cCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s8;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;-1,3.7604,0;1,3.7604,0;0,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;2.25,4.1934,0;
Duplicates	ChEBI193640_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193640_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193640_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193640_s0.sdf