CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3531 (1348)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey NUXLUAXOQWMFEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.8908

PSA 40.46

MR 71.6186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.70825

PM7_Total_Energy_ev -2784.65214

PM7_Electronic_Energy_ev -22369.46952

PM7_Dipole_Debye 2.73931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev 1.342

PM7_COSMO_Area_square_ang 258.65

PM7_COSMO_Volue_cubic_ang 319.51

PM7_Electron_Affinity_ev -1.342

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -3.9125

PM7_Electronigativity_ev 3.9125

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 1.4566234893900467

OPENEYE_Name (1~{R},4~{a}~{R},5~{S},9~{a}~{S})-2,5,9,9-tetramethyl-4,4~{a},6,7,8,9~{a}-hexahydro-1~{H}-benzo[7]annulene-1,5-diol

SMILES C1=C(C(C2C(C1)C(CCCC2(C)C)(C)O)O)C

Canonical_SMILES CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O

InChI 1/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3

InChI_3D 1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15+/m1/s1

AuxInfo 1/0/N:12,13,14,15,4,1,3,5,6,2,8,9,7,10,11,16,17/E:(2,3)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2;s3;s7s8;s5s9;s6s8;s2;s10;s10;s11;s7;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;;.436,-.9143,0;.4384,.9159,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;1.4241,-1.1362,0;1.429,1.1418,0;5.4685,-1.389,0;2.7933,-2.226,0;.6683,-2.7146,0;.6725,2.7199,0;4.2023,-2.351,0;2.8009,2.2283,0;4.3936,.7462,0;2.7682,1.3891,0;3.4119,1.3882,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;2.7608,-1.387,0;2.6549,.2527,0;1.7691,-.2849,0;5.7204,-.957,0;5.2167,-1.8209,0;5.9005,-1.6408,0;2.4819,-2.6172,0;3.1845,-2.5374,0;3.1047,-1.8348,0;1.1192,-2.9305,0;.2173,-2.4986,0;.4523,-3.1655,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;4.0291,-2.8201,0;2.7281,2.7229,0;

Duplicates ChEBI3531

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3531.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3531.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3531.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	NUXLUAXOQWMFEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.8908
PSA	40.46
MR	71.6186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.70825
PM7_Total_Energy_ev	-2784.65214
PM7_Electronic_Energy_ev	-22369.46952
PM7_Dipole_Debye	2.73931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	1.342
PM7_COSMO_Area_square_ang	258.65
PM7_COSMO_Volue_cubic_ang	319.51
PM7_Electron_Affinity_ev	-1.342
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-3.9125
PM7_Electronigativity_ev	3.9125
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	1.4566234893900467
OPENEYE_Name	(1~{R},4~{a}~{R},5~{S},9~{a}~{S})-2,5,9,9-tetramethyl-4,4~{a},6,7,8,9~{a}-hexahydro-1~{H}-benzo[7]annulene-1,5-diol
SMILES	C1=C(C(C2C(C1)C(CCCC2(C)C)(C)O)O)C
Canonical_SMILES	CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O
InChI	1/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3
InChI_3D	1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15+/m1/s1
AuxInfo	1/0/N:12,13,14,15,4,1,3,5,6,2,8,9,7,10,11,16,17/E:(2,3)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2;s3;s7s8;s5s9;s6s8;s2;s10;s10;s11;s7;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;;.436,-.9143,0;.4384,.9159,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;1.4241,-1.1362,0;1.429,1.1418,0;5.4685,-1.389,0;2.7933,-2.226,0;.6683,-2.7146,0;.6725,2.7199,0;4.2023,-2.351,0;2.8009,2.2283,0;4.3936,.7462,0;2.7682,1.3891,0;3.4119,1.3882,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;2.7608,-1.387,0;2.6549,.2527,0;1.7691,-.2849,0;5.7204,-.957,0;5.2167,-1.8209,0;5.9005,-1.6408,0;2.4819,-2.6172,0;3.1845,-2.5374,0;3.1047,-1.8348,0;1.1192,-2.9305,0;.2173,-2.4986,0;.4523,-3.1655,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;4.0291,-2.8201,0;2.7281,2.7229,0;
Duplicates	ChEBI3531
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3531.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3531.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3531.sdf