CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197348_s0 (2540216)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey SQVLUKJCCBFXJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.9321

PSA 66.76

MR 68.6545

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.91645

PM7_Total_Energy_ev -3144.14472

PM7_Electronic_Energy_ev -20998.15434

PM7_Dipole_Debye 4.70623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 279.05

PM7_COSMO_Volue_cubic_ang 301.19

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.023300924179555

OPENEYE_Name (4~{S})-4-butoxy-5,8-dihydroxy-tetralin-1-one

SMILES c1cc(c2c(c1O)C(=O)CCC2OCCCC)O

Canonical_SMILES CCCCO[C@H]1CCC(=O)c2c1c(O)ccc2O

InChI 1/C14H18O4/c1-2-3-8-18-12-7-6-10(16)13-9(15)4-5-11(17)14(12)13/h4-5,12,15,17H,2-3,6-8H2,1H3

InChI_3D 1S/C14H18O4/c1-2-3-8-18-12-7-6-10(16)13-9(15)4-5-11(17)14(12)13/h4-5,12,15,17H,2-3,6-8H2,1H3/t12-/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,8,9,14,5,7,6,10,3,4,16,15,17,18/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s7;s8;s4s9;;s11;s12;s13;d7;s5;s6;s10s14;s1;s2;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;6.2905,5.9228,0;5.6489,5.1558,0;5.0073,4.3888,0;4.3656,3.6217,0;2.6037,-1.4989,0;.8676,-1.4978,0;.8679,2.5135,0;3.724,2.8547,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;6.674,5.602,0;5.907,6.2436,0;6.6113,6.3063,0;5.2654,5.4766,0;6.0324,4.835,0;4.6237,4.7096,0;5.3908,4.0679,0;3.9821,3.9425,0;4.7492,3.3009,0;1.3005,-1.7479,0;.4349,2.7635,0;

Duplicates CHEMBL5197348_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197348_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197348_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197348_s0.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	SQVLUKJCCBFXJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.9321
PSA	66.76
MR	68.6545
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.91645
PM7_Total_Energy_ev	-3144.14472
PM7_Electronic_Energy_ev	-20998.15434
PM7_Dipole_Debye	4.70623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	279.05
PM7_COSMO_Volue_cubic_ang	301.19
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.023300924179555
OPENEYE_Name	(4~{S})-4-butoxy-5,8-dihydroxy-tetralin-1-one
SMILES	c1cc(c2c(c1O)C(=O)CCC2OCCCC)O
Canonical_SMILES	CCCCO[C@H]1CCC(=O)c2c1c(O)ccc2O
InChI	1/C14H18O4/c1-2-3-8-18-12-7-6-10(16)13-9(15)4-5-11(17)14(12)13/h4-5,12,15,17H,2-3,6-8H2,1H3
InChI_3D	1S/C14H18O4/c1-2-3-8-18-12-7-6-10(16)13-9(15)4-5-11(17)14(12)13/h4-5,12,15,17H,2-3,6-8H2,1H3/t12-/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,8,9,14,5,7,6,10,3,4,16,15,17,18/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s7;s8;s4s9;;s11;s12;s13;d7;s5;s6;s10s14;s1;s2;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;6.2905,5.9228,0;5.6489,5.1558,0;5.0073,4.3888,0;4.3656,3.6217,0;2.6037,-1.4989,0;.8676,-1.4978,0;.8679,2.5135,0;3.724,2.8547,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;6.674,5.602,0;5.907,6.2436,0;6.6113,6.3063,0;5.2654,5.4766,0;6.0324,4.835,0;4.6237,4.7096,0;5.3908,4.0679,0;3.9821,3.9425,0;4.7492,3.3009,0;1.3005,-1.7479,0;.4349,2.7635,0;
Duplicates	CHEMBL5197348_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197348_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197348_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197348_s0.sdf