CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193187 (106567)

Formula C₂₀H₃₂O

MW 288.47

InChIKey BLKYNXQZVZSPOH-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 4

Unbranched_Chain 3

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 4.12

logP 5.4225

PSA 20.23

MR 93.5438

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.05157

PM7_Total_Energy_ev -3183.41987

PM7_Electronic_Energy_ev -26817.62177

PM7_Dipole_Debye 2.34115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev 1.219

PM7_COSMO_Area_square_ang 342.48

PM7_COSMO_Volue_cubic_ang 418.84

PM7_Electron_Affinity_ev -1.219

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 10.191

PM7_Global_Hardness_ev 5.0955

PM7_Global_Softness_ev 0.19625159454420568

PM7_Chemical_Potential_ev -3.8765

PM7_Electronigativity_ev 3.8765

PM7_Back_Donation_Energy_ev -1.273875

PM7_Electrophilicity_ev 1.4745611078402512

OPENEYE_Name (~{E})-5-[(1~{S},5~{E},9~{R},10~{R})-6,10-dimethyl-2-methylene-10-bicyclo[7.2.0]undec-5-enyl]-2-methyl-pent-3-en-2-ol

SMILES C1=C(CCC2C(C(=C)CC1)CC2(C)CC=CC(C)(C)O)C

Canonical_SMILES C/C/1=CCCC(=C)[C@@H]2[C@@H](CC1)[C@](C2)(C)C/C=C/C(O)(C)C

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

InChI_3D 1S/C20H32O/c1-15-8-6-9-16(2)17-14-20(5,18(17)11-10-15)13-7-12-19(3,4)21/h7-8,12,17-18,21H,2,6,9-11,13-14H2,1,3-5H3/b12-7+,15-8+/t17-,18-,20-/m1/s1

AuxInfo 1/0/N:15,4,17,18,16,7,5,1,9,8,10,6,19,11,2,3,12,13,20,14,21/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;;w5;s1;s2;s3s7;s8;;s3s11;s10s12;s11s13;s2;s14;;;s5s14;s6s17s18;s20;s1;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:;-.766,-.6428,0;1.9397,-1.6276,0;2.9245,-1.8012,0;-1.7421,-4.7159,0;-2.5082,-4.0731,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.7817,-3.4333,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.6321,-.1428,0;1.4406,-5.4198,0;-3.1059,-5.3548,0;-3.7899,-3.4754,0;-.8024,-4.3739,0;-3.4479,-4.4151,0;-4.3876,-4.7571,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;-1.829,-5.2083,0;-2.4214,-3.5807,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.2516,-3.2623,0;1.9527,-3.9032,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-2.636,-5.1838,0;-3.5757,-5.5258,0;-2.9348,-5.8247,0;-4.2597,-3.6464,0;-3.9609,-3.0056,0;-3.32,-3.3044,0;-.6314,-4.8437,0;-.9735,-3.904,0;-4.4744,-5.2495,0;

Duplicates ChEBI193187

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193187.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193187.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193187.sdf

Formula	C₂₀H₃₂O
MW	288.47
InChIKey	BLKYNXQZVZSPOH-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	4
Unbranched_Chain	3
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	4.12
logP	5.4225
PSA	20.23
MR	93.5438
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.05157
PM7_Total_Energy_ev	-3183.41987
PM7_Electronic_Energy_ev	-26817.62177
PM7_Dipole_Debye	2.34115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	1.219
PM7_COSMO_Area_square_ang	342.48
PM7_COSMO_Volue_cubic_ang	418.84
PM7_Electron_Affinity_ev	-1.219
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	10.191
PM7_Global_Hardness_ev	5.0955
PM7_Global_Softness_ev	0.19625159454420568
PM7_Chemical_Potential_ev	-3.8765
PM7_Electronigativity_ev	3.8765
PM7_Back_Donation_Energy_ev	-1.273875
PM7_Electrophilicity_ev	1.4745611078402512
OPENEYE_Name	(~{E})-5-[(1~{S},5~{E},9~{R},10~{R})-6,10-dimethyl-2-methylene-10-bicyclo[7.2.0]undec-5-enyl]-2-methyl-pent-3-en-2-ol
SMILES	C1=C(CCC2C(C(=C)CC1)CC2(C)CC=CC(C)(C)O)C
Canonical_SMILES	C/C/1=CCCC(=C)[C@@H]2[C@@H](CC1)[C@](C2)(C)C/C=C/C(O)(C)C
InChI	1/C20H32O/c1-15-8-6-9-16(2)17-14-20(5,18(17)11-10-15)13-7-12-19(3,4)21/h7-8,12,17-18,21H,2,6,9-11,13-14H2,1,3-5H3
InChI_3D	1S/C20H32O/c1-15-8-6-9-16(2)17-14-20(5,18(17)11-10-15)13-7-12-19(3,4)21/h7-8,12,17-18,21H,2,6,9-11,13-14H2,1,3-5H3/b12-7+,15-8+/t17-,18-,20-/m1/s1
AuxInfo	1/0/N:15,4,17,18,16,7,5,1,9,8,10,6,19,11,2,3,12,13,20,14,21/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;;w5;s1;s2;s3s7;s8;;s3s11;s10s12;s11s13;s2;s14;;;s5s14;s6s17s18;s20;s1;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:;-.766,-.6428,0;1.9397,-1.6276,0;2.9245,-1.8012,0;-1.7421,-4.7159,0;-2.5082,-4.0731,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.7817,-3.4333,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.6321,-.1428,0;1.4406,-5.4198,0;-3.1059,-5.3548,0;-3.7899,-3.4754,0;-.8024,-4.3739,0;-3.4479,-4.4151,0;-4.3876,-4.7571,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;-1.829,-5.2083,0;-2.4214,-3.5807,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.2516,-3.2623,0;1.9527,-3.9032,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-2.636,-5.1838,0;-3.5757,-5.5258,0;-2.9348,-5.8247,0;-4.2597,-3.6464,0;-3.9609,-3.0056,0;-3.32,-3.3044,0;-.6314,-4.8437,0;-.9735,-3.904,0;-4.4744,-5.2495,0;
Duplicates	ChEBI193187
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193187.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193187.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193187.sdf