CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194089_s0 (107421)

Formula C₁₅H₂₄O

MW 220.35

InChIKey HWFDBJBIXBKOLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.7703

PSA 9.23

MR 66.664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.0778

PM7_Total_Energy_ev -2463.02718

PM7_Electronic_Energy_ev -19782.06243

PM7_Dipole_Debye 1.5195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev 2.724

PM7_COSMO_Area_square_ang 241.85

PM7_COSMO_Volue_cubic_ang 294.45

PM7_Electron_Affinity_ev -2.724

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 12.136

PM7_Global_Hardness_ev 6.068

PM7_Global_Softness_ev 0.16479894528675015

PM7_Chemical_Potential_ev -3.344

PM7_Electronigativity_ev 3.344

PM7_Back_Donation_Energy_ev -1.517

PM7_Electrophilicity_ev 0.9214185893210284

OPENEYE_Name (1~{S},2~{R},5~{R},6~{R},8~{R},9~{R})-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1^{6,9}.0^{1,5}]tridecane

SMILES C1CC(C23C1C4(CC(C2)C(O4)(CC3)C)C)C

Canonical_SMILES C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]1([C@H](C3)C[C@@]2(C)O1)C

InChI 1/C15H24O/c1-10-4-5-12-14(3)8-11-9-15(10,12)7-6-13(11,2)16-14/h10-12H,4-9H2,1-3H3

InChI_3D 1S/C15H24O/c1-10-4-5-12-14(3)8-11-9-15(10,12)7-6-13(11,2)16-14/h10-12H,4-9H2,1-3H3/t10-,11+,12+,13-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,15,2,1,4,3,6,5,9,8,7,11,12,10,16/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s1;s5s6;s2;s3s5s7s9;s4s8;s6s7;s9;s11;s12;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.309,-.9511,0;.7581,-1.7856,0;-.2379,-1.8753,0;-2.4385,-2.1817,0;-2.3867,-.4504,0;-3.912,-1.2712,0;-1.9128,-1.331,0;.5,-1.5388,0;1.309,-.9511,0;-.9289,-1.1525,0;-3.3863,-.4205,0;1.671,-2.8393,0;-1.4697,-2.8168,0;-5.1267,-.2376,0;-3.7236,.5209,0;-.4891,.104,0;.0523,.4973,0;-.559,-1.3841,0;-.7658,-.7477,0;1.2262,-1.9613,0;.691,-2.2811,0;-.0833,-2.3508,0;-.6671,-2.1317,0;-1.974,-2.3667,0;-2.54,-2.6713,0;-2.4588,.0443,0;-1.912,-.2936,0;-3.675,-1.7115,0;-2.4126,-1.3161,0;.1654,-1.9104,0;1.2994,-3.1739,0;2.0055,-3.2109,0;2.0426,-2.5048,0;-.9942,-2.9713,0;-1.9452,-2.6623,0;-1.6242,-3.2924,0;-5.0744,.2597,0;-5.1789,-.7349,0;-5.6239,-.1853,0;

Duplicates ChEBI194089_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194089_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194089_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194089_s0.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	HWFDBJBIXBKOLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.7703
PSA	9.23
MR	66.664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.0778
PM7_Total_Energy_ev	-2463.02718
PM7_Electronic_Energy_ev	-19782.06243
PM7_Dipole_Debye	1.5195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	2.724
PM7_COSMO_Area_square_ang	241.85
PM7_COSMO_Volue_cubic_ang	294.45
PM7_Electron_Affinity_ev	-2.724
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	12.136
PM7_Global_Hardness_ev	6.068
PM7_Global_Softness_ev	0.16479894528675015
PM7_Chemical_Potential_ev	-3.344
PM7_Electronigativity_ev	3.344
PM7_Back_Donation_Energy_ev	-1.517
PM7_Electrophilicity_ev	0.9214185893210284
OPENEYE_Name	(1~{S},2~{R},5~{R},6~{R},8~{R},9~{R})-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1^{6,9}.0^{1,5}]tridecane
SMILES	C1CC(C23C1C4(CC(C2)C(O4)(CC3)C)C)C
Canonical_SMILES	C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]1([C@H](C3)C[C@@]2(C)O1)C
InChI	1/C15H24O/c1-10-4-5-12-14(3)8-11-9-15(10,12)7-6-13(11,2)16-14/h10-12H,4-9H2,1-3H3
InChI_3D	1S/C15H24O/c1-10-4-5-12-14(3)8-11-9-15(10,12)7-6-13(11,2)16-14/h10-12H,4-9H2,1-3H3/t10-,11+,12+,13-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,15,2,1,4,3,6,5,9,8,7,11,12,10,16/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s1;s5s6;s2;s3s5s7s9;s4s8;s6s7;s9;s11;s12;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.309,-.9511,0;.7581,-1.7856,0;-.2379,-1.8753,0;-2.4385,-2.1817,0;-2.3867,-.4504,0;-3.912,-1.2712,0;-1.9128,-1.331,0;.5,-1.5388,0;1.309,-.9511,0;-.9289,-1.1525,0;-3.3863,-.4205,0;1.671,-2.8393,0;-1.4697,-2.8168,0;-5.1267,-.2376,0;-3.7236,.5209,0;-.4891,.104,0;.0523,.4973,0;-.559,-1.3841,0;-.7658,-.7477,0;1.2262,-1.9613,0;.691,-2.2811,0;-.0833,-2.3508,0;-.6671,-2.1317,0;-1.974,-2.3667,0;-2.54,-2.6713,0;-2.4588,.0443,0;-1.912,-.2936,0;-3.675,-1.7115,0;-2.4126,-1.3161,0;.1654,-1.9104,0;1.2994,-3.1739,0;2.0055,-3.2109,0;2.0426,-2.5048,0;-.9942,-2.9713,0;-1.9452,-2.6623,0;-1.6242,-3.2924,0;-5.0744,.2597,0;-5.1789,-.7349,0;-5.6239,-.1853,0;
Duplicates	ChEBI194089_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194089_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194089_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194089_s0.sdf