CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38506 (12362)

Formula C₉H₁₂O

MW 136.19

InChIKey CRBJBYGJVIBWIY-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.5156

PSA 20.23

MR 43.045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.36265

PM7_Total_Energy_ev -1562.95933

PM7_Electronic_Energy_ev -8216.93976

PM7_Dipole_Debye 0.71802

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 180.82

PM7_COSMO_Volue_cubic_ang 183.81

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -4.4705

PM7_Electronigativity_ev 4.4705

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 2.174450032640627

OPENEYE_Name 2-isopropylphenol

SMILES c1ccc(c(c1)C(C)C)O

Canonical_SMILES CC(c1ccccc1O)C

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10/E:(1,2)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;-.433,4.0104,0;

Duplicates ChEBI38506

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38506.sdf

Formula	C₉H₁₂O
MW	136.19
InChIKey	CRBJBYGJVIBWIY-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.5156
PSA	20.23
MR	43.045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.36265
PM7_Total_Energy_ev	-1562.95933
PM7_Electronic_Energy_ev	-8216.93976
PM7_Dipole_Debye	0.71802
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	180.82
PM7_COSMO_Volue_cubic_ang	183.81
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-4.4705
PM7_Electronigativity_ev	4.4705
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	2.174450032640627
OPENEYE_Name	2-isopropylphenol
SMILES	c1ccc(c(c1)C(C)C)O
Canonical_SMILES	CC(c1ccccc1O)C
InChI	1/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
InChI_3D	1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10/E:(1,2)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;-.433,4.0104,0;
Duplicates	ChEBI38506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38506.sdf