CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28708 (8359)

Formula C₉H₁₂O₂

MW 152.19

InChIKey XLZHGKDRKSKCAU-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 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.2212

PSA 40.46

MR 45.068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.3569

PM7_Total_Energy_ev -1858.06154

PM7_Electronic_Energy_ev -9833.42769

PM7_Dipole_Debye 2.34793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 189.56

PM7_COSMO_Volue_cubic_ang 195.47

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 2.242320470177021

OPENEYE_Name 3-isopropylbenzene-1,2-diol

SMILES c1cc(c(c(c1)O)O)C(C)C

Canonical_SMILES CC(c1cccc(c1O)O)C

InChI 1/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3

InChI_3D 1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,9,4,5,6,10,11/E:(1,2)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4s7s8;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;1.7365,2.5001,0;.433,3.2604,0;

Duplicates ChEBI28708

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28708.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	XLZHGKDRKSKCAU-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	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.2212
PSA	40.46
MR	45.068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.3569
PM7_Total_Energy_ev	-1858.06154
PM7_Electronic_Energy_ev	-9833.42769
PM7_Dipole_Debye	2.34793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	189.56
PM7_COSMO_Volue_cubic_ang	195.47
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	2.242320470177021
OPENEYE_Name	3-isopropylbenzene-1,2-diol
SMILES	c1cc(c(c(c1)O)O)C(C)C
Canonical_SMILES	CC(c1cccc(c1O)O)C
InChI	1/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3
InChI_3D	1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,9,4,5,6,10,11/E:(1,2)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4s7s8;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;1.7365,2.5001,0;.433,3.2604,0;
Duplicates	ChEBI28708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28708.sdf