CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179258 (95272)

Formula C₉H₁₂O₂

MW 152.19

InChIKey NJCVPQRHRKYSAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.3171

PSA 40.46

MR 44.2068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.92759

PM7_Total_Energy_ev -1858.11012

PM7_Electronic_Energy_ev -9308.8177

PM7_Dipole_Debye 2.56145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 197.8

PM7_COSMO_Volue_cubic_ang 196.7

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.2782517588215896

OPENEYE_Name 4-(3-hydroxypropyl)phenol

SMILES c1cc(ccc1CCCO)O

Canonical_SMILES OCCCc1ccc(cc1)O

InChI 1/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2

InChI_3D 1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2

AuxInfo 1/0/N:8,7,1,2,3,4,9,5,6,11,10/E:(3,4)(5,6)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s6;s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;-.433,3.2604,0;.433,-4.25,0;

Duplicates ChEBI179258

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179258.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	NJCVPQRHRKYSAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.3171
PSA	40.46
MR	44.2068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.92759
PM7_Total_Energy_ev	-1858.11012
PM7_Electronic_Energy_ev	-9308.8177
PM7_Dipole_Debye	2.56145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	197.8
PM7_COSMO_Volue_cubic_ang	196.7
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.2782517588215896
OPENEYE_Name	4-(3-hydroxypropyl)phenol
SMILES	c1cc(ccc1CCCO)O
Canonical_SMILES	OCCCc1ccc(cc1)O
InChI	1/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2
InChI_3D	1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2
AuxInfo	1/0/N:8,7,1,2,3,4,9,5,6,11,10/E:(3,4)(5,6)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s6;s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;-.433,3.2604,0;.433,-4.25,0;
Duplicates	ChEBI179258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179258.sdf