CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194366 (2536978)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey CDSMHPSXRIKFJJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.5962

PSA 57.53

MR 69.8166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.30816

PM7_Total_Energy_ev -3025.46898

PM7_Electronic_Energy_ev -22237.88153

PM7_Dipole_Debye 1.71572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev 0.763

PM7_COSMO_Area_square_ang 271.48

PM7_COSMO_Volue_cubic_ang 325.29

PM7_Electron_Affinity_ev -0.763

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 9.84

PM7_Global_Hardness_ev 4.92

PM7_Global_Softness_ev 0.2032520325203252

PM7_Chemical_Potential_ev -4.157

PM7_Electronigativity_ev 4.157

PM7_Back_Donation_Energy_ev -1.23

PM7_Electrophilicity_ev 1.7561635162601625

OPENEYE_Name (2~{S},3~{a}~{R},5~{R})-5-(hydroxymethyl)-2,7-dimethyl-spiro[3,3~{a},4,5-tetrahydro-1~{H}-indene-6,1'-cyclopropane]-2-carboxylic acid

SMILES C12=C(C3(CC3)C(CC1CC(C2)(C(=O)O)C)CO)C

Canonical_SMILES OC[C@@H]1C[C@@H]2C[C@](CC2=C(C21CC2)C)(C)C(=O)O

InChI 1/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/t10-,11+,14+/m1/s1

AuxInfo 1/1/N:13,14,5,6,7,8,4,15,2,9,10,1,3,12,11,18,16,17/E:(3,4)(17,18)/F:13,14,5,6,7,8,4,15,2,9,10,1,3,12,11,18,17,16/E:(3,4)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s1s7s8;s7;s2s5s6s10;s3s4s8;s2;s12;s10;d3;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:;-.5,-.866,0;-.671,2.8393,0;-.309,.9511,0;-.866,-2.2321,0;0,-2.7321,0;1.5,-.866,0;1.309,.9511,0;1,0,0;1,-1.7321,0;0,-1.7321,0;.5,1.5388,0;-2.25,-.866,0;1.1691,2.282,0;2.6445,-2.3306,0;-.362,3.7904,0;-1.6491,2.6314,0;3.5842,-2.6726,0;-.7658,.7477,0;-.559,1.3841,0;-1.1874,-2.6151,0;-1.1874,-1.849,0;.4924,-2.8189,0;-.171,-3.2019,0;1.883,-.5446,0;1.883,-1.1874,0;1.559,1.3841,0;1.7658,.7477,0;.75,-.433,0;.9132,-2.2245,0;-2.25,-1.366,0;-2.25,-.366,0;-2.75,-.866,0;.7976,2.6166,0;1.5407,1.9474,0;1.5037,2.6536,0;2.8155,-1.8607,0;2.4735,-2.8004,0;-1.9837,3.003,0;3.9672,-2.3512,0;

Duplicates CHEMBL5194366

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194366.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	CDSMHPSXRIKFJJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.5962
PSA	57.53
MR	69.8166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.30816
PM7_Total_Energy_ev	-3025.46898
PM7_Electronic_Energy_ev	-22237.88153
PM7_Dipole_Debye	1.71572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	0.763
PM7_COSMO_Area_square_ang	271.48
PM7_COSMO_Volue_cubic_ang	325.29
PM7_Electron_Affinity_ev	-0.763
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	9.84
PM7_Global_Hardness_ev	4.92
PM7_Global_Softness_ev	0.2032520325203252
PM7_Chemical_Potential_ev	-4.157
PM7_Electronigativity_ev	4.157
PM7_Back_Donation_Energy_ev	-1.23
PM7_Electrophilicity_ev	1.7561635162601625
OPENEYE_Name	(2~{S},3~{a}~{R},5~{R})-5-(hydroxymethyl)-2,7-dimethyl-spiro[3,3~{a},4,5-tetrahydro-1~{H}-indene-6,1'-cyclopropane]-2-carboxylic acid
SMILES	C12=C(C3(CC3)C(CC1CC(C2)(C(=O)O)C)CO)C
Canonical_SMILES	OC[C@@H]1C[C@@H]2C[C@](CC2=C(C21CC2)C)(C)C(=O)O
InChI	1/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/t10-,11+,14+/m1/s1
AuxInfo	1/1/N:13,14,5,6,7,8,4,15,2,9,10,1,3,12,11,18,16,17/E:(3,4)(17,18)/F:13,14,5,6,7,8,4,15,2,9,10,1,3,12,11,18,17,16/E:(3,4)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s1s7s8;s7;s2s5s6s10;s3s4s8;s2;s12;s10;d3;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:;-.5,-.866,0;-.671,2.8393,0;-.309,.9511,0;-.866,-2.2321,0;0,-2.7321,0;1.5,-.866,0;1.309,.9511,0;1,0,0;1,-1.7321,0;0,-1.7321,0;.5,1.5388,0;-2.25,-.866,0;1.1691,2.282,0;2.6445,-2.3306,0;-.362,3.7904,0;-1.6491,2.6314,0;3.5842,-2.6726,0;-.7658,.7477,0;-.559,1.3841,0;-1.1874,-2.6151,0;-1.1874,-1.849,0;.4924,-2.8189,0;-.171,-3.2019,0;1.883,-.5446,0;1.883,-1.1874,0;1.559,1.3841,0;1.7658,.7477,0;.75,-.433,0;.9132,-2.2245,0;-2.25,-1.366,0;-2.25,-.366,0;-2.75,-.866,0;.7976,2.6166,0;1.5407,1.9474,0;1.5037,2.6536,0;2.8155,-1.8607,0;2.4735,-2.8004,0;-1.9837,3.003,0;3.9672,-2.3512,0;
Duplicates	CHEMBL5194366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194366.sdf