CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191450_s0 (105254)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey ANKFPIBCTISOBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.62

PSA 33.37

MR 68.7358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.34527

PM7_Total_Energy_ev -2730.12839

PM7_Electronic_Energy_ev -20647.08618

PM7_Dipole_Debye 1.25525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev 0.66

PM7_COSMO_Area_square_ang 255.07

PM7_COSMO_Volue_cubic_ang 302.31

PM7_Electron_Affinity_ev -0.66

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 9.545

PM7_Global_Hardness_ev 4.7725

PM7_Global_Softness_ev 0.20953378732320588

PM7_Chemical_Potential_ev -4.1125

PM7_Electronigativity_ev 4.1125

PM7_Back_Donation_Energy_ev -1.193125

PM7_Electrophilicity_ev 1.7718864588789942

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

SMILES c1c(c2c(o1)CC3CCCC(C3(C2O)C)C)C

Canonical_SMILES Cc1coc2c1[C@@H](O)[C@@]1([C@H](C2)CCC[C@@H]1C)C

InChI 1/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3

InChI_3D 1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3/t10-,11-,14+,15-/m0/s1

AuxInfo 1/0/N:13,14,15,6,8,7,5,1,3,11,10,4,2,9,12,17,16/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;;s6;s6;s2;s5s7;s8;s9s10s11;s3;s11;s12;s1s4;s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;2.6189,1.5014,0;.0051,1.0096,0;.8772,1.5129,0;;2.6071,-.5099,0;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;3.2446,-1.2804,0;5.5282,.4885,0;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;2.2833,-.8909,0;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;3.0703,-1.749,0;

Duplicates ChEBI191450_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191450_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191450_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191450_s0.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	ANKFPIBCTISOBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.62
PSA	33.37
MR	68.7358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.34527
PM7_Total_Energy_ev	-2730.12839
PM7_Electronic_Energy_ev	-20647.08618
PM7_Dipole_Debye	1.25525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	0.66
PM7_COSMO_Area_square_ang	255.07
PM7_COSMO_Volue_cubic_ang	302.31
PM7_Electron_Affinity_ev	-0.66
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	9.545
PM7_Global_Hardness_ev	4.7725
PM7_Global_Softness_ev	0.20953378732320588
PM7_Chemical_Potential_ev	-4.1125
PM7_Electronigativity_ev	4.1125
PM7_Back_Donation_Energy_ev	-1.193125
PM7_Electrophilicity_ev	1.7718864588789942
OPENEYE_Name	(4~{S},4~{a}~{S},5~{S},8~{a}~{S})-3,4~{a},5-trimethyl-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran-4-ol
SMILES	c1c(c2c(o1)CC3CCCC(C3(C2O)C)C)C
Canonical_SMILES	Cc1coc2c1[C@@H](O)[C@@]1([C@H](C2)CCC[C@@H]1C)C
InChI	1/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3
InChI_3D	1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3/t10-,11-,14+,15-/m0/s1
AuxInfo	1/0/N:13,14,15,6,8,7,5,1,3,11,10,4,2,9,12,17,16/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;;s6;s6;s2;s5s7;s8;s9s10s11;s3;s11;s12;s1s4;s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;2.6189,1.5014,0;.0051,1.0096,0;.8772,1.5129,0;;2.6071,-.5099,0;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;3.2446,-1.2804,0;5.5282,.4885,0;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;2.2833,-.8909,0;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;3.0703,-1.749,0;
Duplicates	ChEBI191450_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191450_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191450_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191450_s0.sdf