CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193306_s0 (106665)

Formula C₂₀H₃₂O

MW 288.47

InChIKey YUHUOUBGCGOZNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 5

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 4.28

logP 5.2784

PSA 20.23

MR 93.5058

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.99811

PM7_Total_Energy_ev -3184.21976

PM7_Electronic_Energy_ev -26849.40468

PM7_Dipole_Debye 1.87566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev 0.442

PM7_COSMO_Area_square_ang 346.79

PM7_COSMO_Volue_cubic_ang 412.07

PM7_Electron_Affinity_ev -0.442

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 9.137

PM7_Global_Hardness_ev 4.5685

PM7_Global_Softness_ev 0.2188902265513845

PM7_Chemical_Potential_ev -4.1265

PM7_Electronigativity_ev 4.1265

PM7_Back_Donation_Energy_ev -1.142125

PM7_Electrophilicity_ev 1.8636316351099924

OPENEYE_Name (1~{R},2~{S},4~{a}~{R},8~{a}~{R})-2-[(1~{S})-1,5-dimethylhex-4-enyl]-4~{a},8-dimethyl-2,3,4,8~{a}-tetrahydro-1~{H}-naphthalen-1-ol

SMILES C1=CC2(CCC(C(C2C(=C1)C)O)C(C)CCC=C(C)C)C

Canonical_SMILES CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@H]([C@@H]1O)C(=CC=C2)C)C)C)C

InChI 1/C20H32O/c1-14(2)8-6-9-15(3)17-11-13-20(5)12-7-10-16(4)18(20)19(17)21/h7-8,10,12,15,17-19,21H,6,9,11,13H2,1-5H3

InChI_3D 1S/C20H32O/c1-14(2)8-6-9-15(3)17-11-13-20(5)12-7-10-16(4)18(20)19(17)21/h7-8,10,12,15,17-19,21H,6,9,11,13H2,1-5H3/t15-,17-,18-,19+,20-/m0/s1

AuxInfo 1/0/N:14,15,17,13,16,18,1,5,19,2,7,3,8,6,20,4,10,9,11,12,21/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;s4;s7;s9s10;s3s8s9;s4;s6;s6;s12;;s5;s18;s10s17s19;s11;s1;s2;s3;s5;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.8912,1.6261,0;7.6572,2.2688,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7371,0,0;.8679,3.2635,0;8.5969,1.9267,0;7.4837,3.2536,0;.8716,.5009,0;4.4142,3.592,0;5.9515,1.9681,0;5.0118,2.3102,0;4.0722,2.6523,0;1.9555,2.276,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;6.9779,1.1336,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.966,.9214,0;2.922,1.8959,0;.3679,3.2635,0;1.3679,3.2635,0;.8679,3.7635,0;8.4259,1.4569,0;8.768,2.3965,0;9.0668,1.7557,0;7.9761,3.3404,0;6.9913,3.1668,0;7.3969,3.746,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;5.7804,1.4983,0;6.1225,2.438,0;4.8408,1.8404,0;5.1829,2.7801,0;3.6023,2.8234,0;2.1247,2.7465,0;

Duplicates ChEBI193306_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193306_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193306_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193306_s0.sdf

Formula	C₂₀H₃₂O
MW	288.47
InChIKey	YUHUOUBGCGOZNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	5
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	4.28
logP	5.2784
PSA	20.23
MR	93.5058
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.99811
PM7_Total_Energy_ev	-3184.21976
PM7_Electronic_Energy_ev	-26849.40468
PM7_Dipole_Debye	1.87566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	0.442
PM7_COSMO_Area_square_ang	346.79
PM7_COSMO_Volue_cubic_ang	412.07
PM7_Electron_Affinity_ev	-0.442
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	9.137
PM7_Global_Hardness_ev	4.5685
PM7_Global_Softness_ev	0.2188902265513845
PM7_Chemical_Potential_ev	-4.1265
PM7_Electronigativity_ev	4.1265
PM7_Back_Donation_Energy_ev	-1.142125
PM7_Electrophilicity_ev	1.8636316351099924
OPENEYE_Name	(1~{R},2~{S},4~{a}~{R},8~{a}~{R})-2-[(1~{S})-1,5-dimethylhex-4-enyl]-4~{a},8-dimethyl-2,3,4,8~{a}-tetrahydro-1~{H}-naphthalen-1-ol
SMILES	C1=CC2(CCC(C(C2C(=C1)C)O)C(C)CCC=C(C)C)C
Canonical_SMILES	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@H]([C@@H]1O)C(=CC=C2)C)C)C)C
InChI	1/C20H32O/c1-14(2)8-6-9-15(3)17-11-13-20(5)12-7-10-16(4)18(20)19(17)21/h7-8,10,12,15,17-19,21H,6,9,11,13H2,1-5H3
InChI_3D	1S/C20H32O/c1-14(2)8-6-9-15(3)17-11-13-20(5)12-7-10-16(4)18(20)19(17)21/h7-8,10,12,15,17-19,21H,6,9,11,13H2,1-5H3/t15-,17-,18-,19+,20-/m0/s1
AuxInfo	1/0/N:14,15,17,13,16,18,1,5,19,2,7,3,8,6,20,4,10,9,11,12,21/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;s4;s7;s9s10;s3s8s9;s4;s6;s6;s12;;s5;s18;s10s17s19;s11;s1;s2;s3;s5;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.8912,1.6261,0;7.6572,2.2688,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7371,0,0;.8679,3.2635,0;8.5969,1.9267,0;7.4837,3.2536,0;.8716,.5009,0;4.4142,3.592,0;5.9515,1.9681,0;5.0118,2.3102,0;4.0722,2.6523,0;1.9555,2.276,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;6.9779,1.1336,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.966,.9214,0;2.922,1.8959,0;.3679,3.2635,0;1.3679,3.2635,0;.8679,3.7635,0;8.4259,1.4569,0;8.768,2.3965,0;9.0668,1.7557,0;7.9761,3.3404,0;6.9913,3.1668,0;7.3969,3.746,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;5.7804,1.4983,0;6.1225,2.438,0;4.8408,1.8404,0;5.1829,2.7801,0;3.6023,2.8234,0;2.1247,2.7465,0;
Duplicates	ChEBI193306_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193306_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193306_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193306_s0.sdf