CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50387 (14390)

Formula C₂₀H₃₄O

MW 290.49

InChIKey VHFDWNJLUATPID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 5

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 4.7

logP 5.504

PSA 20.23

MR 93.7198

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.3648

PM7_Total_Energy_ev -3211.61336

PM7_Electronic_Energy_ev -28117.24349

PM7_Dipole_Debye 1.99021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev 1.031

PM7_COSMO_Area_square_ang 338.18

PM7_COSMO_Volue_cubic_ang 415.97

PM7_Electron_Affinity_ev -1.031

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 10.045

PM7_Global_Hardness_ev 5.0225

PM7_Global_Softness_ev 0.1991040318566451

PM7_Chemical_Potential_ev -3.9915

PM7_Electronigativity_ev 3.9915

PM7_Back_Donation_Energy_ev -1.255625

PM7_Electrophilicity_ev 1.5860699104031857

OPENEYE_Name (~{E})-5-[(1~{R},2~{S},8~{a}~{S})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-methyl-pent-2-en-1-ol

SMILES C1=C2C(CCCC2(C)C)C(C(C1)C)(C)CCC(=CCO)C

Canonical_SMILES OC/C=C(/CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C)C

InChI 1/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3

InChI_3D 1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1

AuxInfo 1/0/N:13,14,15,16,17,6,7,5,1,19,3,8,20,18,4,10,2,9,11,12,21/E:(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;s6;s6;s2s7;s5;s2s8;s9s10;s4;s10;s11;s11;s12;s3;s4;s12s19;s18;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-.5311,5.3197,0;-.1909,4.3793,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;-1.739,1.0035,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,1.5113,0;.7936,4.2038,0;-5.1976,.6963,0;.2531,-1.8423,0;-1.5135,-1.2674,0;-3.7344,2.8497,0;-1.5156,5.4952,0;-.8352,3.6145,0;-1.4794,2.8497,0;-2.5001,5.6708,0;-2.6071,-1,0;-.209,5.7021,0;-3.6449,-.4724,0;-3.9673,.0842,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;-2.1726,.7545,0;-3.6476,1.4727,0;.8813,4.696,0;.7058,3.7115,0;1.2858,4.116,0;-5.2854,1.1885,0;-5.1099,.2041,0;-5.6899,.6085,0;-.1301,-2.1635,0;.5743,-2.2256,0;.6363,-1.5212,0;-1.8967,-.9461,0;-1.1304,-1.5886,0;-1.8348,-1.6505,0;-4.1168,2.5276,0;-3.352,3.1718,0;-4.0565,3.2321,0;-1.6034,5.003,0;-1.4278,5.9874,0;-.4528,3.2924,0;-1.2176,3.9366,0;-1.8618,3.1718,0;-1.097,2.5276,0;-2.8222,5.2884,0;

Duplicates ChEBI50387

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50387.sdf

Formula	C₂₀H₃₄O
MW	290.49
InChIKey	VHFDWNJLUATPID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	5
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	4.7
logP	5.504
PSA	20.23
MR	93.7198
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.3648
PM7_Total_Energy_ev	-3211.61336
PM7_Electronic_Energy_ev	-28117.24349
PM7_Dipole_Debye	1.99021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	1.031
PM7_COSMO_Area_square_ang	338.18
PM7_COSMO_Volue_cubic_ang	415.97
PM7_Electron_Affinity_ev	-1.031
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	10.045
PM7_Global_Hardness_ev	5.0225
PM7_Global_Softness_ev	0.1991040318566451
PM7_Chemical_Potential_ev	-3.9915
PM7_Electronigativity_ev	3.9915
PM7_Back_Donation_Energy_ev	-1.255625
PM7_Electrophilicity_ev	1.5860699104031857
OPENEYE_Name	(~{E})-5-[(1~{R},2~{S},8~{a}~{S})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-methyl-pent-2-en-1-ol
SMILES	C1=C2C(CCCC2(C)C)C(C(C1)C)(C)CCC(=CCO)C
Canonical_SMILES	OC/C=C(/CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C)C
InChI	1/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3
InChI_3D	1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1
AuxInfo	1/0/N:13,14,15,16,17,6,7,5,1,19,3,8,20,18,4,10,2,9,11,12,21/E:(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;s6;s6;s2s7;s5;s2s8;s9s10;s4;s10;s11;s11;s12;s3;s4;s12s19;s18;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-.5311,5.3197,0;-.1909,4.3793,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;-1.739,1.0035,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,1.5113,0;.7936,4.2038,0;-5.1976,.6963,0;.2531,-1.8423,0;-1.5135,-1.2674,0;-3.7344,2.8497,0;-1.5156,5.4952,0;-.8352,3.6145,0;-1.4794,2.8497,0;-2.5001,5.6708,0;-2.6071,-1,0;-.209,5.7021,0;-3.6449,-.4724,0;-3.9673,.0842,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;-2.1726,.7545,0;-3.6476,1.4727,0;.8813,4.696,0;.7058,3.7115,0;1.2858,4.116,0;-5.2854,1.1885,0;-5.1099,.2041,0;-5.6899,.6085,0;-.1301,-2.1635,0;.5743,-2.2256,0;.6363,-1.5212,0;-1.8967,-.9461,0;-1.1304,-1.5886,0;-1.8348,-1.6505,0;-4.1168,2.5276,0;-3.352,3.1718,0;-4.0565,3.2321,0;-1.6034,5.003,0;-1.4278,5.9874,0;-.4528,3.2924,0;-1.2176,3.9366,0;-1.8618,3.1718,0;-1.097,2.5276,0;-2.8222,5.2884,0;
Duplicates	ChEBI50387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50387.sdf