CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9053 (4079)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey XVULBTBTFGYVRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

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 1

XLogP3 0

XLogP 5.46

logP 4.6972

PSA 40.46

MR 95.4316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.05211

PM7_Total_Energy_ev -3534.26906

PM7_Electronic_Energy_ev -32278.37535

PM7_Dipole_Debye 4.13525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev 1.01

PM7_COSMO_Area_square_ang 336.37

PM7_COSMO_Volue_cubic_ang 436

PM7_Electron_Affinity_ev -1.01

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 10.998

PM7_Global_Hardness_ev 5.499

PM7_Global_Softness_ev 0.18185124568103292

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.37475

PM7_Electrophilicity_ev 1.8322532278596109

OPENEYE_Name (1~{R},2~{R},4~{a}~{S},8~{a}~{S})-1-[(3~{R})-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8~{a}-tetramethyl-decalin-2-ol

SMILES C=CC(C)(CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)O

Canonical_SMILES C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C

InChI 1/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3

InChI_3D 1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1

AuxInfo 1/0/N:1,14,15,17,13,16,2,3,18,4,6,5,19,7,8,9,11,20,10,12,22,21/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s3;s4;s4;;s5s8s9;s6s8;s7s9;s10;s11;s11;s12;;s9;s18;s2s17s19;s12;s20;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:.766,6.0057,0;.9434,5.0216,0;0,1.0057,0;2.6038,-.4989,0;.8679,1.5135,0;;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;-.4659,5.1394,0;1.4712,2.8487,0;.8255,3.6123,0;.1798,4.3759,0;5.1971,.7051,0;-.5838,3.7301,0;.2955,6.1749,0;1.1478,6.3285,0;1.4139,4.8523,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.3044,.2505,0;2.922,1.8959,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;1.6075,-2.1608,0;2.3744,-1.5191,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;-.8477,4.8166,0;-.0841,5.4623,0;-.7887,5.5212,0;1.0894,2.5258,0;1.853,3.1715,0;1.2073,3.9351,0;.4437,3.2894,0;5.5183,1.0883,0;-1.0543,3.8994,0;

Duplicates ChEBI9053

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9053.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	XVULBTBTFGYVRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
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	1
XLogP3	0
XLogP	5.46
logP	4.6972
PSA	40.46
MR	95.4316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.05211
PM7_Total_Energy_ev	-3534.26906
PM7_Electronic_Energy_ev	-32278.37535
PM7_Dipole_Debye	4.13525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	1.01
PM7_COSMO_Area_square_ang	336.37
PM7_COSMO_Volue_cubic_ang	436
PM7_Electron_Affinity_ev	-1.01
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	10.998
PM7_Global_Hardness_ev	5.499
PM7_Global_Softness_ev	0.18185124568103292
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.37475
PM7_Electrophilicity_ev	1.8322532278596109
OPENEYE_Name	(1~{R},2~{R},4~{a}~{S},8~{a}~{S})-1-[(3~{R})-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8~{a}-tetramethyl-decalin-2-ol
SMILES	C=CC(C)(CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)O
Canonical_SMILES	C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C
InChI	1/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3
InChI_3D	1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
AuxInfo	1/0/N:1,14,15,17,13,16,2,3,18,4,6,5,19,7,8,9,11,20,10,12,22,21/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s3;s4;s4;;s5s8s9;s6s8;s7s9;s10;s11;s11;s12;;s9;s18;s2s17s19;s12;s20;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:.766,6.0057,0;.9434,5.0216,0;0,1.0057,0;2.6038,-.4989,0;.8679,1.5135,0;;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;1.7358,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;-.4659,5.1394,0;1.4712,2.8487,0;.8255,3.6123,0;.1798,4.3759,0;5.1971,.7051,0;-.5838,3.7301,0;.2955,6.1749,0;1.1478,6.3285,0;1.4139,4.8523,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;1.3044,.2505,0;2.922,1.8959,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;1.6075,-2.1608,0;2.3744,-1.5191,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;-.8477,4.8166,0;-.0841,5.4623,0;-.7887,5.5212,0;1.0894,2.5258,0;1.853,3.1715,0;1.2073,3.9351,0;.4437,3.2894,0;5.5183,1.0883,0;-1.0543,3.8994,0;
Duplicates	ChEBI9053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9053.sdf