CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5719 (2453)

Formula C₁₅H₂₆O

MW 222.37

InChIKey BBAMLNIPVMLTSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.92

PSA 20.23

MR 70.4568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.82553

PM7_Total_Energy_ev -2489.3777

PM7_Electronic_Energy_ev -19673.27741

PM7_Dipole_Debye 2.04317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev 1.422

PM7_COSMO_Area_square_ang 257.13

PM7_COSMO_Volue_cubic_ang 313.01

PM7_Electron_Affinity_ev -1.422

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 10.533

PM7_Global_Hardness_ev 5.2665

PM7_Global_Softness_ev 0.1898794265641318

PM7_Chemical_Potential_ev -3.8445

PM7_Electronigativity_ev 3.8445

PM7_Back_Donation_Energy_ev -1.316625

PM7_Electrophilicity_ev 1.403226075192253

OPENEYE_Name (4~{a}~{R},5~{R},9~{a}~{S})-2,5,9,9-tetramethyl-4,4~{a},6,7,8,9~{a}-hexahydro-3~{H}-benzo[7]annulen-5-ol

SMILES C1=C(CCC2C1C(CCCC2(C)O)(C)C)C

Canonical_SMILES CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CCCC2(C)C

InChI 1/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3

InChI_3D 1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1

AuxInfo 1/0/N:12,13,14,15,5,3,4,6,7,1,2,9,8,10,11,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;s5;s1;s4s8;s6s8;s7s9;s2;s10;s10;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.9596,.4979,0;3.0895,1.006,0;;.436,-.9143,0;.4384,.9159,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;1.429,1.1418,0;4.8206,-1.0112,0;2.7933,-2.226,0;.6683,-2.7146,0;.6725,2.7199,0;2.8009,2.2283,0;3.0816,-1.5052,0;4.1326,.967,0;4.4517,.4093,0;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;1.7691,-.2849,0;2.6549,.2527,0;5.0724,-.5793,0;4.5688,-1.4432,0;5.2526,-1.2631,0;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;2.7281,2.7229,0;

Duplicates ChEBI5719

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5719.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5719.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5719.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	BBAMLNIPVMLTSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.92
PSA	20.23
MR	70.4568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.82553
PM7_Total_Energy_ev	-2489.3777
PM7_Electronic_Energy_ev	-19673.27741
PM7_Dipole_Debye	2.04317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	1.422
PM7_COSMO_Area_square_ang	257.13
PM7_COSMO_Volue_cubic_ang	313.01
PM7_Electron_Affinity_ev	-1.422
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	10.533
PM7_Global_Hardness_ev	5.2665
PM7_Global_Softness_ev	0.1898794265641318
PM7_Chemical_Potential_ev	-3.8445
PM7_Electronigativity_ev	3.8445
PM7_Back_Donation_Energy_ev	-1.316625
PM7_Electrophilicity_ev	1.403226075192253
OPENEYE_Name	(4~{a}~{R},5~{R},9~{a}~{S})-2,5,9,9-tetramethyl-4,4~{a},6,7,8,9~{a}-hexahydro-3~{H}-benzo[7]annulen-5-ol
SMILES	C1=C(CCC2C1C(CCCC2(C)O)(C)C)C
Canonical_SMILES	CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CCCC2(C)C
InChI	1/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3
InChI_3D	1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1
AuxInfo	1/0/N:12,13,14,15,5,3,4,6,7,1,2,9,8,10,11,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;s5;s1;s4s8;s6s8;s7s9;s2;s10;s10;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.9596,.4979,0;3.0895,1.006,0;;.436,-.9143,0;.4384,.9159,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;1.429,1.1418,0;4.8206,-1.0112,0;2.7933,-2.226,0;.6683,-2.7146,0;.6725,2.7199,0;2.8009,2.2283,0;3.0816,-1.5052,0;4.1326,.967,0;4.4517,.4093,0;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;1.7691,-.2849,0;2.6549,.2527,0;5.0724,-.5793,0;4.5688,-1.4432,0;5.2526,-1.2631,0;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;2.7281,2.7229,0;
Duplicates	ChEBI5719
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5719.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5719.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5719.sdf