CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182247 (97453)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey SFNQVDIXXKZSCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.9899

PSA 57.53

MR 71.3446

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.21143

PM7_Total_Energy_ev -3025.42309

PM7_Electronic_Energy_ev -22508.14298

PM7_Dipole_Debye 5.25268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.899

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 266.04

PM7_COSMO_Volue_cubic_ang 323.36

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 9.899

PM7_Energy_Gap_ev 9.521

PM7_Global_Hardness_ev 4.7605

PM7_Global_Softness_ev 0.2100619682806428

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.190125

PM7_Electrophilicity_ev 2.773257247137906

OPENEYE_Name (3~{S},4~{a}~{R},5~{R},6~{R})-3,6-dihydroxy-3-isopropenyl-4~{a},5-dimethyl-5,6,7,8-tetrahydro-4~{H}-naphthalen-2-one

SMILES C1=C2CCC(C(C2(CC(C1=O)(C(=C)C)O)C)C)O

Canonical_SMILES C[C@@]12C[C@](O)(C(=C)C)C(=O)C=C2CC[C@H]([C@@H]1C)O

InChI 1/C15H22O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h7,10,12,16,18H,1,5-6,8H2,2-4H3

InChI_3D 1S/C15H22O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h7,10,12,16,18H,1,5-6,8H2,2-4H3/t10-,12+,14+,15-/m0/s1

AuxInfo 1/0/N:4,13,14,15,6,7,1,8,5,9,2,10,3,11,12,17,16,18/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;;;s7s9;s2s8s9;s3s5s8;s5;s9;s11;d3;s10;s12;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-5.5378,-.2441,0;-5.1976,.6963,0;-.871,-.5011,0;;-2.6069,1.5113,0;-.8736,1.5102,0;-.0013,1.0057,0;-1.739,1.0035,0;-3.4748,1.0035,0;-5.8419,1.4611,0;-2.0036,2.8465,0;-2.6061,.5054,0;-4.3401,-.5034,0;.5974,2.6501,0;-4.0797,2.6456,0;-2.6071,-1,0;-6.0301,-.3318,0;-5.2157,-.6265,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;-2.929,1.8937,0;-2.2848,1.8937,0;-.5528,1.8937,0;.4912,.9192,0;-5.4595,1.7832,0;-6.2243,1.139,0;-6.164,1.8435,0;-2.3854,2.5236,0;-1.6218,3.1693,0;-2.3264,3.2283,0;-2.8552,.939,0;-3.0397,.2564,0;-2.3571,.0719,0;1.0898,2.7369,0;-3.7598,3.0299,0;

Duplicates ChEBI182247

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182247.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182247.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182247.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	SFNQVDIXXKZSCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.9899
PSA	57.53
MR	71.3446
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.21143
PM7_Total_Energy_ev	-3025.42309
PM7_Electronic_Energy_ev	-22508.14298
PM7_Dipole_Debye	5.25268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.899
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	266.04
PM7_COSMO_Volue_cubic_ang	323.36
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	9.899
PM7_Energy_Gap_ev	9.521
PM7_Global_Hardness_ev	4.7605
PM7_Global_Softness_ev	0.2100619682806428
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.190125
PM7_Electrophilicity_ev	2.773257247137906
OPENEYE_Name	(3~{S},4~{a}~{R},5~{R},6~{R})-3,6-dihydroxy-3-isopropenyl-4~{a},5-dimethyl-5,6,7,8-tetrahydro-4~{H}-naphthalen-2-one
SMILES	C1=C2CCC(C(C2(CC(C1=O)(C(=C)C)O)C)C)O
Canonical_SMILES	C[C@@]12C[C@](O)(C(=C)C)C(=O)C=C2CC[C@H]([C@@H]1C)O
InChI	1/C15H22O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h7,10,12,16,18H,1,5-6,8H2,2-4H3
InChI_3D	1S/C15H22O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h7,10,12,16,18H,1,5-6,8H2,2-4H3/t10-,12+,14+,15-/m0/s1
AuxInfo	1/0/N:4,13,14,15,6,7,1,8,5,9,2,10,3,11,12,17,16,18/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;;;s7s9;s2s8s9;s3s5s8;s5;s9;s11;d3;s10;s12;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-5.5378,-.2441,0;-5.1976,.6963,0;-.871,-.5011,0;;-2.6069,1.5113,0;-.8736,1.5102,0;-.0013,1.0057,0;-1.739,1.0035,0;-3.4748,1.0035,0;-5.8419,1.4611,0;-2.0036,2.8465,0;-2.6061,.5054,0;-4.3401,-.5034,0;.5974,2.6501,0;-4.0797,2.6456,0;-2.6071,-1,0;-6.0301,-.3318,0;-5.2157,-.6265,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;-2.929,1.8937,0;-2.2848,1.8937,0;-.5528,1.8937,0;.4912,.9192,0;-5.4595,1.7832,0;-6.2243,1.139,0;-6.164,1.8435,0;-2.3854,2.5236,0;-1.6218,3.1693,0;-2.3264,3.2283,0;-2.8552,.939,0;-3.0397,.2564,0;-2.3571,.0719,0;1.0898,2.7369,0;-3.7598,3.0299,0;
Duplicates	ChEBI182247
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182247.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182247.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182247.sdf