CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192824 (106342)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey LEOHDQKUMQKLMP-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 3

Chiral_Centers 4

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 0

XLogP3 0

XLogP 4.6

logP 4.6988

PSA 40.46

MR 95.3936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.70648

PM7_Total_Energy_ev -3534.32697

PM7_Electronic_Energy_ev -31613.11072

PM7_Dipole_Debye 2.88565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev 1.19

PM7_COSMO_Area_square_ang 348.52

PM7_COSMO_Volue_cubic_ang 433.74

PM7_Electron_Affinity_ev -1.19

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 10.487

PM7_Global_Hardness_ev 5.2435

PM7_Global_Softness_ev 0.19071231047964146

PM7_Chemical_Potential_ev -4.0535

PM7_Electronigativity_ev 4.0535

PM7_Back_Donation_Energy_ev -1.310875

PM7_Electrophilicity_ev 1.5667838514351102

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

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

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

InChI 1/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3

InChI_3D 1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1

AuxInfo 1/0/N:13,15,16,14,17,3,19,20,4,1,6,5,7,18,2,8,9,11,10,12,22,21/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s3;s4;s4;;s5s8s9;s6s8;s7s9;s2;s10;s11;s11;s12;s1;s2;s9s19;s12;s18;s1;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;s20;s20;s21;s22;/rC:-.8043,4.1984,0;.1798,4.3759,0;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;.5182,5.3168,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;-1.45,4.962,0;.8255,3.6123,0;1.4712,2.8487,0;5.1971,.7051,0;-2.0957,5.7256,0;-.9735,3.728,0;-.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;.0477,5.4861,0;.9887,5.1476,0;.6875,5.7873,0;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;-1.0682,5.2849,0;-1.8318,4.6392,0;1.2073,3.9351,0;.4437,3.2894,0;1.0894,2.5258,0;1.853,3.1715,0;5.5183,1.0883,0;-1.9265,6.1961,0;

Duplicates ChEBI192824

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192824.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	LEOHDQKUMQKLMP-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	3
Chiral_Centers	4
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	0
XLogP3	0
XLogP	4.6
logP	4.6988
PSA	40.46
MR	95.3936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.70648
PM7_Total_Energy_ev	-3534.32697
PM7_Electronic_Energy_ev	-31613.11072
PM7_Dipole_Debye	2.88565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	1.19
PM7_COSMO_Area_square_ang	348.52
PM7_COSMO_Volue_cubic_ang	433.74
PM7_Electron_Affinity_ev	-1.19
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	10.487
PM7_Global_Hardness_ev	5.2435
PM7_Global_Softness_ev	0.19071231047964146
PM7_Chemical_Potential_ev	-4.0535
PM7_Electronigativity_ev	4.0535
PM7_Back_Donation_Energy_ev	-1.310875
PM7_Electrophilicity_ev	1.5667838514351102
OPENEYE_Name	(1~{R},2~{R},4~{a}~{S},8~{a}~{S})-1-[(~{E})-5-hydroxy-3-methyl-pent-3-enyl]-2,5,5,8~{a}-tetramethyl-decalin-2-ol
SMILES	C(=C(C)CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CO
Canonical_SMILES	OC/C=C(/CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C
InChI	1/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3
InChI_3D	1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1
AuxInfo	1/0/N:13,15,16,14,17,3,19,20,4,1,6,5,7,18,2,8,9,11,10,12,22,21/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s3;s4;s4;;s5s8s9;s6s8;s7s9;s2;s10;s11;s11;s12;s1;s2;s9s19;s12;s18;s1;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;s20;s20;s21;s22;/rC:-.8043,4.1984,0;.1798,4.3759,0;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;.5182,5.3168,0;2.6037,.5089,0;1.9909,-1.8399,0;-.256,-1.8392,0;4.0722,2.6523,0;-1.45,4.962,0;.8255,3.6123,0;1.4712,2.8487,0;5.1971,.7051,0;-2.0957,5.7256,0;-.9735,3.728,0;-.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;.0477,5.4861,0;.9887,5.1476,0;.6875,5.7873,0;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;-1.0682,5.2849,0;-1.8318,4.6392,0;1.2073,3.9351,0;.4437,3.2894,0;1.0894,2.5258,0;1.853,3.1715,0;5.5183,1.0883,0;-1.9265,6.1961,0;
Duplicates	ChEBI192824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192824.sdf