CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191324 (2533634)

Formula C₁₅H₂₆O₃

MW 254.37

InChIKey TXNDARQBCPTMQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.2461

PSA 52.99

MR 71.4376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.67143

PM7_Total_Energy_ev -3079.69163

PM7_Electronic_Energy_ev -24211.08118

PM7_Dipole_Debye 4.81592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev 2.31

PM7_COSMO_Area_square_ang 274.4

PM7_COSMO_Volue_cubic_ang 335.33

PM7_Electron_Affinity_ev -2.31

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 12.003

PM7_Global_Hardness_ev 6.0015

PM7_Global_Softness_ev 0.16662501041406316

PM7_Chemical_Potential_ev -3.6915

PM7_Electronigativity_ev 3.6915

PM7_Back_Donation_Energy_ev -1.500375

PM7_Electrophilicity_ev 1.1353138590352412

OPENEYE_Name (1~{R},2~{R},5~{R},7~{R},8~{S})-5-(1-hydroxy-1-methyl-ethyl)-2,8-dimethyl-11-oxatricyclo[5.3.1.0^{1,7}]undecan-2-ol

SMILES C1CC23C(C1C)(O2)CC(CCC3(C)O)C(C)(C)O

Canonical_SMILES C[C@H]1CC[C@@]23[C@]1(C[C@@H](CC[C@@]3(C)O)C(O)(C)C)O2

InChI 1/C15H26O3/c1-10-5-8-15-13(4,17)7-6-11(12(2,3)16)9-14(10,15)18-15/h10-11,16-17H,5-9H2,1-4H3

InChI_3D 1S/C15H26O3/c1-10-5-8-15-13(4,17)7-6-11(12(2,3)16)9-14(10,15)18-15/h10-11,16-17H,5-9H2,1-4H3/t10-,11+,13+,14+,15+/m0/s1

AuxInfo 1/0/N:11,13,14,12,1,2,4,3,5,7,6,15,10,9,8,18,17,16/E:(2,3)/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s2s5;s1;s3;s5s7s8;s4s8;s7;s10;;;s6s13s14;s8s9;s10;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;2.1921,-3.0172,0;-.309,-.9511,0;1.2082,-3.1958,0;2.273,-1.2171,0;2.666,-2.1366,0;1,0,0;.5,-1.5388,0;1.309,-.9511,0;.4551,-2.5378,0;.8171,1.7404,0;-.3741,-4.0789,0;4.8908,-.5202,0;4.6696,-1.917,0;4.0818,-1.108,0;.3955,-.5443,0;-.5088,-2.2718,0;3.494,-.299,0;-.4891,.104,0;.0523,.4973,0;2.6741,-3.1502,0;2.1697,-3.5167,0;-.559,-1.3841,0;-.7658,-.7477,0;1.4047,-3.6555,0;.8037,-3.4897,0;2.2954,-.7176,0;2.7649,-1.1278,0;3.0425,-2.4656,0;1.4891,.104,0;1.3143,1.7927,0;.3198,1.6881,0;.7648,2.2377,0;.0662,-4.3158,0;-.8144,-3.8419,0;-.6111,-4.5192,0;4.5969,-.1157,0;5.1847,-.9247,0;5.2953,-.2263,0;4.2651,-2.2109,0;5.0741,-1.6231,0;4.9635,-2.3215,0;-.865,-2.6227,0;3.6974,.1578,0;

Duplicates CHEMBL5191324

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191324.sdf

Formula	C₁₅H₂₆O₃
MW	254.37
InChIKey	TXNDARQBCPTMQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.2461
PSA	52.99
MR	71.4376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.67143
PM7_Total_Energy_ev	-3079.69163
PM7_Electronic_Energy_ev	-24211.08118
PM7_Dipole_Debye	4.81592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	2.31
PM7_COSMO_Area_square_ang	274.4
PM7_COSMO_Volue_cubic_ang	335.33
PM7_Electron_Affinity_ev	-2.31
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	12.003
PM7_Global_Hardness_ev	6.0015
PM7_Global_Softness_ev	0.16662501041406316
PM7_Chemical_Potential_ev	-3.6915
PM7_Electronigativity_ev	3.6915
PM7_Back_Donation_Energy_ev	-1.500375
PM7_Electrophilicity_ev	1.1353138590352412
OPENEYE_Name	(1~{R},2~{R},5~{R},7~{R},8~{S})-5-(1-hydroxy-1-methyl-ethyl)-2,8-dimethyl-11-oxatricyclo[5.3.1.0^{1,7}]undecan-2-ol
SMILES	C1CC23C(C1C)(O2)CC(CCC3(C)O)C(C)(C)O
Canonical_SMILES	C[C@H]1CC[C@@]23[C@]1(C[C@@H](CC[C@@]3(C)O)C(O)(C)C)O2
InChI	1/C15H26O3/c1-10-5-8-15-13(4,17)7-6-11(12(2,3)16)9-14(10,15)18-15/h10-11,16-17H,5-9H2,1-4H3
InChI_3D	1S/C15H26O3/c1-10-5-8-15-13(4,17)7-6-11(12(2,3)16)9-14(10,15)18-15/h10-11,16-17H,5-9H2,1-4H3/t10-,11+,13+,14+,15+/m0/s1
AuxInfo	1/0/N:11,13,14,12,1,2,4,3,5,7,6,15,10,9,8,18,17,16/E:(2,3)/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s2s5;s1;s3;s5s7s8;s4s8;s7;s10;;;s6s13s14;s8s9;s10;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;2.1921,-3.0172,0;-.309,-.9511,0;1.2082,-3.1958,0;2.273,-1.2171,0;2.666,-2.1366,0;1,0,0;.5,-1.5388,0;1.309,-.9511,0;.4551,-2.5378,0;.8171,1.7404,0;-.3741,-4.0789,0;4.8908,-.5202,0;4.6696,-1.917,0;4.0818,-1.108,0;.3955,-.5443,0;-.5088,-2.2718,0;3.494,-.299,0;-.4891,.104,0;.0523,.4973,0;2.6741,-3.1502,0;2.1697,-3.5167,0;-.559,-1.3841,0;-.7658,-.7477,0;1.4047,-3.6555,0;.8037,-3.4897,0;2.2954,-.7176,0;2.7649,-1.1278,0;3.0425,-2.4656,0;1.4891,.104,0;1.3143,1.7927,0;.3198,1.6881,0;.7648,2.2377,0;.0662,-4.3158,0;-.8144,-3.8419,0;-.6111,-4.5192,0;4.5969,-.1157,0;5.1847,-.9247,0;5.2953,-.2263,0;4.2651,-2.2109,0;5.0741,-1.6231,0;4.9635,-2.3215,0;-.865,-2.6227,0;3.6974,.1578,0;
Duplicates	CHEMBL5191324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191324.sdf