CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190519 (2532752)

Formula C₁₅H₂₆O₃

MW 254.37

InChIKey VAKGCQGAOMIBKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.7207

PSA 60.69

MR 72.7424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.135

PM7_Total_Energy_ev -3079.83317

PM7_Electronic_Energy_ev -24199.56817

PM7_Dipole_Debye 3.69305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev 0.98

PM7_COSMO_Area_square_ang 271.17

PM7_COSMO_Volue_cubic_ang 336.61

PM7_Electron_Affinity_ev -0.98

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 10.174

PM7_Global_Hardness_ev 5.087

PM7_Global_Softness_ev 0.19657951641438962

PM7_Chemical_Potential_ev -4.107

PM7_Electronigativity_ev 4.107

PM7_Back_Donation_Energy_ev -1.27175

PM7_Electrophilicity_ev 1.6578974837821898

OPENEYE_Name (1~{S},3~{a}~{S},4~{S},7~{S})-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3~{a},4,5,6,7-hexahydro-1~{H}-azulen-1-ol

SMILES C12=C(C(CCC(C1CC(C2O)(C)C)C)CO)CO

Canonical_SMILES OC[C@H]1CC[C@@H]([C@H]2C(=C1CO)[C@@H](O)C(C2)(C)C)C

InChI 1/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3

InChI_3D 1S/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10+,11-,14+/m0/s1

AuxInfo 1/0/N:11,12,13,4,3,5,15,14,9,8,6,2,1,7,10,18,17,16/E:(2,3)/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1s5;s1;s2s3;s4s6;s5s7;s9;s10;s10;s2;s8;s7;s14;s15;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:2.1989,-.4923,0;1.4131,-1.1217,0;;.4318,.9084,0;3.1582,.8139,0;2.2003,.5077,0;3.15,-.8066,0;.434,-.9043,0;1.4123,1.1345,0;3.7428,.0008,0;2.1931,1.7592,0;5.0491,1.1653,0;5.0374,-1.1767,0;1.6395,-2.0957,0;-1.2717,-1.2955,0;4.0135,-1.3109,0;1.866,-3.0698,0;-2.2464,-1.5191,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;2.957,1.2716,0;3.5924,1.0618,0;1.7498,.2908,0;2.9443,-1.2624,0;.4357,-1.4043,0;1.1945,1.5846,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;4.7164,1.5385,0;5.3818,.7921,0;5.4224,1.498,0;5.3739,-.8068,0;4.701,-1.5466,0;5.4073,-1.5131,0;2.1265,-1.9825,0;1.1525,-2.2089,0;-1.3835,-.8082,0;-1.1599,-1.7829,0;4.011,-1.8109,0;2.3443,-3.2152,0;-2.5869,-1.153,0;

Duplicates CHEMBL5190519

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190519.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190519.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190519.sdf

Formula	C₁₅H₂₆O₃
MW	254.37
InChIKey	VAKGCQGAOMIBKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.7207
PSA	60.69
MR	72.7424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.135
PM7_Total_Energy_ev	-3079.83317
PM7_Electronic_Energy_ev	-24199.56817
PM7_Dipole_Debye	3.69305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	0.98
PM7_COSMO_Area_square_ang	271.17
PM7_COSMO_Volue_cubic_ang	336.61
PM7_Electron_Affinity_ev	-0.98
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	10.174
PM7_Global_Hardness_ev	5.087
PM7_Global_Softness_ev	0.19657951641438962
PM7_Chemical_Potential_ev	-4.107
PM7_Electronigativity_ev	4.107
PM7_Back_Donation_Energy_ev	-1.27175
PM7_Electrophilicity_ev	1.6578974837821898
OPENEYE_Name	(1~{S},3~{a}~{S},4~{S},7~{S})-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3~{a},4,5,6,7-hexahydro-1~{H}-azulen-1-ol
SMILES	C12=C(C(CCC(C1CC(C2O)(C)C)C)CO)CO
Canonical_SMILES	OC[C@H]1CC[C@@H]([C@H]2C(=C1CO)[C@@H](O)C(C2)(C)C)C
InChI	1/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3
InChI_3D	1S/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10+,11-,14+/m0/s1
AuxInfo	1/0/N:11,12,13,4,3,5,15,14,9,8,6,2,1,7,10,18,17,16/E:(2,3)/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1s5;s1;s2s3;s4s6;s5s7;s9;s10;s10;s2;s8;s7;s14;s15;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:2.1989,-.4923,0;1.4131,-1.1217,0;;.4318,.9084,0;3.1582,.8139,0;2.2003,.5077,0;3.15,-.8066,0;.434,-.9043,0;1.4123,1.1345,0;3.7428,.0008,0;2.1931,1.7592,0;5.0491,1.1653,0;5.0374,-1.1767,0;1.6395,-2.0957,0;-1.2717,-1.2955,0;4.0135,-1.3109,0;1.866,-3.0698,0;-2.2464,-1.5191,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;2.957,1.2716,0;3.5924,1.0618,0;1.7498,.2908,0;2.9443,-1.2624,0;.4357,-1.4043,0;1.1945,1.5846,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;4.7164,1.5385,0;5.3818,.7921,0;5.4224,1.498,0;5.3739,-.8068,0;4.701,-1.5466,0;5.4073,-1.5131,0;2.1265,-1.9825,0;1.1525,-2.2089,0;-1.3835,-.8082,0;-1.1599,-1.7829,0;4.011,-1.8109,0;2.3443,-3.2152,0;-2.5869,-1.153,0;
Duplicates	CHEMBL5190519
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190519.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190519.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190519.sdf