CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181275_s0 (96885)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey XLGNZQXMDVSKOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 1.7554

PSA 66.76

MR 70.5296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.70681

PM7_Total_Energy_ev -3320.64056

PM7_Electronic_Energy_ev -25544.62451

PM7_Dipole_Debye 5.10525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.298

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 263.43

PM7_COSMO_Volue_cubic_ang 326.94

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 10.298

PM7_Energy_Gap_ev 10.023

PM7_Global_Hardness_ev 5.0115

PM7_Global_Softness_ev 0.199541055572184

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.252875

PM7_Electrophilicity_ev 2.788295146163823

OPENEYE_Name (1~{R},5~{a}~{R},9~{a}~{S},9~{b}~{S})-1,9~{b}-dihydroxy-6,6,9~{a}-trimethyl-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-3-one

SMILES C1=C2C(=O)OC(C2(C3(CCCC(C3C1)(C)C)C)O)O

Canonical_SMILES O=C1O[C@H]([C@]2(C1=CC[C@H]1[C@]2(C)CCCC1(C)C)O)O

InChI 1/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3

InChI_3D 1S/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3/t10-,12-,14+,15+/m1/s1

AuxInfo 1/0/N:14,15,13,5,1,4,7,6,2,8,3,9,12,11,10,16,18,19,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;s5;s4;;s2s9;s6s8s10;s7s8;s11;s12;s12;d3;s3s9;s9;s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;2.6038,-.4989,0;0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;2.814,2.4976,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.5096,-1.2647,0;-.256,-1.8392,0;5.2015,1.4663,0;3.817,2.5999,0;2.8171,3.4976,0;3.5161,1.9161,0;3.9079,-.2477,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.1698,.2506,0;2.3169,2.5515,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;1.1262,-1.5856,0;1.8305,-1.6482,0;1.8931,-.9439,0;.1273,-2.1603,0;-.5771,-2.2225,0;-.6393,-1.5181,0;3.2509,3.7462,0;3.9196,1.6209,0;

Duplicates ChEBI181275_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181275_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181275_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181275_s0.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	XLGNZQXMDVSKOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	1.7554
PSA	66.76
MR	70.5296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.70681
PM7_Total_Energy_ev	-3320.64056
PM7_Electronic_Energy_ev	-25544.62451
PM7_Dipole_Debye	5.10525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.298
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	263.43
PM7_COSMO_Volue_cubic_ang	326.94
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	10.298
PM7_Energy_Gap_ev	10.023
PM7_Global_Hardness_ev	5.0115
PM7_Global_Softness_ev	0.199541055572184
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.252875
PM7_Electrophilicity_ev	2.788295146163823
OPENEYE_Name	(1~{R},5~{a}~{R},9~{a}~{S},9~{b}~{S})-1,9~{b}-dihydroxy-6,6,9~{a}-trimethyl-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-3-one
SMILES	C1=C2C(=O)OC(C2(C3(CCCC(C3C1)(C)C)C)O)O
Canonical_SMILES	O=C1O[C@H]([C@]2(C1=CC[C@H]1[C@]2(C)CCCC1(C)C)O)O
InChI	1/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3
InChI_3D	1S/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3/t10-,12-,14+,15+/m1/s1
AuxInfo	1/0/N:14,15,13,5,1,4,7,6,2,8,3,9,12,11,10,16,18,19,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;s5;s4;;s2s9;s6s8s10;s7s8;s11;s12;s12;d3;s3s9;s9;s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;2.6038,-.4989,0;0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;2.814,2.4976,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;.8687,.5075,0;1.5096,-1.2647,0;-.256,-1.8392,0;5.2015,1.4663,0;3.817,2.5999,0;2.8171,3.4976,0;3.5161,1.9161,0;3.9079,-.2477,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;2.1698,.2506,0;2.3169,2.5515,0;1.1177,.074,0;.6196,.9411,0;.4351,.2585,0;1.1262,-1.5856,0;1.8305,-1.6482,0;1.8931,-.9439,0;.1273,-2.1603,0;-.5771,-2.2225,0;-.6393,-1.5181,0;3.2509,3.7462,0;3.9196,1.6209,0;
Duplicates	ChEBI181275_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181275_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181275_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181275_s0.sdf