CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191565_s0 (105354)

Formula C₁₅H₂₂O

MW 218.34

InChIKey LCYZOSVRKHROOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.1291

PSA 13.14

MR 67.574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.68184

PM7_Total_Energy_ev -2435.07487

PM7_Electronic_Energy_ev -18045.04701

PM7_Dipole_Debye 1.25143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev 0.887

PM7_COSMO_Area_square_ang 252.61

PM7_COSMO_Volue_cubic_ang 293.07

PM7_Electron_Affinity_ev -0.887

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 9.498

PM7_Global_Hardness_ev 4.749

PM7_Global_Softness_ev 0.2105706464518846

PM7_Chemical_Potential_ev -3.862

PM7_Electronigativity_ev 3.862

PM7_Back_Donation_Energy_ev -1.18725

PM7_Electrophilicity_ev 1.5703352284691514

OPENEYE_Name (4~{a}~{S},5~{R},8~{a}~{R})-3,4~{a},5-trimethyl-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran

SMILES c1c(c2c(o1)CC3CCCC(C3(C2)C)C)C

Canonical_SMILES Cc1coc2c1C[C@@]1(C)[C@H](C)CCC[C@@H]1C2

InChI 1/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3

InChI_3D 1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3/t11-,12-,15+/m1/s1

AuxInfo 1/0/N:13,14,15,7,9,8,6,5,1,3,11,10,2,4,12,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;s4;;s7;s7;s6s8;s9;s5s10s11;s3;s11;s12;s1s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;2.6071,-.5099,0;2.6189,1.5014,0;.0051,1.0096,0;.8772,1.5129,0;;1.7499,1.0008,0;.8671,-.5065,0;1.744,-.0048,0;4.9784,-1.9856,0;-.2641,-1.8418,0;.8804,.4994,0;4.4402,1.2993,0;5.5282,.4885,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;-.1734,-.469,0;-.492,.0893,0;2.1821,.7493,0;1.1868,-.8909,0;5.4541,-1.8314,0;4.5028,-2.1397,0;5.1326,-2.4612,0;.1175,-2.165,0;-.6456,-1.5186,0;-.5872,-2.2233,0;.6283,.0677,0;1.1326,.9312,0;.4486,.7516,0;

Duplicates ChEBI191565_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191565_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191565_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191565_s0.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	LCYZOSVRKHROOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.1291
PSA	13.14
MR	67.574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.68184
PM7_Total_Energy_ev	-2435.07487
PM7_Electronic_Energy_ev	-18045.04701
PM7_Dipole_Debye	1.25143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	0.887
PM7_COSMO_Area_square_ang	252.61
PM7_COSMO_Volue_cubic_ang	293.07
PM7_Electron_Affinity_ev	-0.887
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	9.498
PM7_Global_Hardness_ev	4.749
PM7_Global_Softness_ev	0.2105706464518846
PM7_Chemical_Potential_ev	-3.862
PM7_Electronigativity_ev	3.862
PM7_Back_Donation_Energy_ev	-1.18725
PM7_Electrophilicity_ev	1.5703352284691514
OPENEYE_Name	(4~{a}~{S},5~{R},8~{a}~{R})-3,4~{a},5-trimethyl-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran
SMILES	c1c(c2c(o1)CC3CCCC(C3(C2)C)C)C
Canonical_SMILES	Cc1coc2c1C[C@@]1(C)[C@H](C)CCC[C@@H]1C2
InChI	1/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3
InChI_3D	1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3/t11-,12-,15+/m1/s1
AuxInfo	1/0/N:13,14,15,7,9,8,6,5,1,3,11,10,2,4,12,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;s4;;s7;s7;s6s8;s9;s5s10s11;s3;s11;s12;s1s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;2.6071,-.5099,0;2.6189,1.5014,0;.0051,1.0096,0;.8772,1.5129,0;;1.7499,1.0008,0;.8671,-.5065,0;1.744,-.0048,0;4.9784,-1.9856,0;-.2641,-1.8418,0;.8804,.4994,0;4.4402,1.2993,0;5.5282,.4885,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;-.1734,-.469,0;-.492,.0893,0;2.1821,.7493,0;1.1868,-.8909,0;5.4541,-1.8314,0;4.5028,-2.1397,0;5.1326,-2.4612,0;.1175,-2.165,0;-.6456,-1.5186,0;-.5872,-2.2233,0;.6283,.0677,0;1.1326,.9312,0;.4486,.7516,0;
Duplicates	ChEBI191565_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191565_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191565_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191565_s0.sdf