CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183148 (98003)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey RWRCROWOIGNRGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 2.97

logP 3.1408

PSA 40.46

MR 70.7168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.10798

PM7_Total_Energy_ev -2730.32486

PM7_Electronic_Energy_ev -20288.35802

PM7_Dipole_Debye 1.53031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev 0.281

PM7_COSMO_Area_square_ang 260.78

PM7_COSMO_Volue_cubic_ang 309.31

PM7_Electron_Affinity_ev -0.281

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 1.9690576965978805

OPENEYE_Name 2-[(1~{R})-1-(hydroxymethyl)-2,2-dimethyl-cyclopentyl]-4-methyl-phenol

SMILES c1cc(c(cc1C)C2(CCCC2(C)C)CO)O

Canonical_SMILES OC[C@@]1(CCCC1(C)C)c1cc(C)ccc1O

InChI 1/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H,4,7-8,10H2,1-3H3

InChI_3D 1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:12,13,14,7,1,2,9,8,3,15,5,4,6,11,10,17,16/E:(2,3)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;s4s8;s9s10;s5;s11;s11;s10;s6;s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3924,3.995,0;1.7986,3.1883,0;3.3435,3.6819,0;2.3856,2.3732,0;3.337,2.6819,0;0,-1,0;5.0783,2.8571,0;3.5426,1.7033,0;3.0947,.7733,0;0,3.0104,0;3.4999,-.1409,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.9607,4.2474,0;2.5978,4.4509,0;1.4255,2.8556,0;1.4289,3.5249,0;3.4498,4.1705,0;3.8405,3.6269,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.0282,3.3545,0;5.1283,2.3596,0;5.5757,2.9071,0;4.0319,1.806,0;3.6453,1.2139,0;3.0532,1.6005,0;2.6376,.5707,0;3.5518,.9759,0;-.433,3.2604,0;3.2053,-.5449,0;

Duplicates ChEBI183148

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183148.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	RWRCROWOIGNRGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	2.97
logP	3.1408
PSA	40.46
MR	70.7168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.10798
PM7_Total_Energy_ev	-2730.32486
PM7_Electronic_Energy_ev	-20288.35802
PM7_Dipole_Debye	1.53031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	0.281
PM7_COSMO_Area_square_ang	260.78
PM7_COSMO_Volue_cubic_ang	309.31
PM7_Electron_Affinity_ev	-0.281
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	1.9690576965978805
OPENEYE_Name	2-[(1~{R})-1-(hydroxymethyl)-2,2-dimethyl-cyclopentyl]-4-methyl-phenol
SMILES	c1cc(c(cc1C)C2(CCCC2(C)C)CO)O
Canonical_SMILES	OC[C@@]1(CCCC1(C)C)c1cc(C)ccc1O
InChI	1/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H,4,7-8,10H2,1-3H3
InChI_3D	1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:12,13,14,7,1,2,9,8,3,15,5,4,6,11,10,17,16/E:(2,3)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;s4s8;s9s10;s5;s11;s11;s10;s6;s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3924,3.995,0;1.7986,3.1883,0;3.3435,3.6819,0;2.3856,2.3732,0;3.337,2.6819,0;0,-1,0;5.0783,2.8571,0;3.5426,1.7033,0;3.0947,.7733,0;0,3.0104,0;3.4999,-.1409,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.9607,4.2474,0;2.5978,4.4509,0;1.4255,2.8556,0;1.4289,3.5249,0;3.4498,4.1705,0;3.8405,3.6269,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.0282,3.3545,0;5.1283,2.3596,0;5.5757,2.9071,0;4.0319,1.806,0;3.6453,1.2139,0;3.0532,1.6005,0;2.6376,.5707,0;3.5518,.9759,0;-.433,3.2604,0;3.2053,-.5449,0;
Duplicates	ChEBI183148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183148.sdf