CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191114 (104978)

Formula C₂₁H₃₄O₂

MW 318.5

InChIKey ZWWRREXSUJTKNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 5.6587

PSA 40.46

MR 99.8188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.67026

PM7_Total_Energy_ev -3630.68005

PM7_Electronic_Energy_ev -30284.28471

PM7_Dipole_Debye 2.21351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 387.18

PM7_COSMO_Volue_cubic_ang 442

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.0973728906421214

OPENEYE_Name 5-(1,1-dimethylheptyl)-2-[(1~{R},3~{S})-3-hydroxycyclohexyl]phenol

SMILES c1cc(cc(c1C2CCCC(C2)O)O)C(C)(C)CCCCCC

Canonical_SMILES CCCCCCC(c1ccc(c(c1)O)[C@@H]1CCC[C@@H](C1)O)(C)C

InChI 1/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3

InChI_3D 1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1

AuxInfo 1/0/N:13,14,15,16,17,18,19,7,8,9,2,1,20,10,3,11,5,12,4,6,21,23,22/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;;s4s8s10;s9s10;;;;s13;s16;s17;s18;s19;s5s14s15s20;s6;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.0172,2.9634,0;-3.0322,3.1361,0;-4.3591,2.0181,0;-2.7275,1.428,0;-2.3856,2.3732,0;-3.716,1.2456,0;6.9246,-3.0113,0;2.2341,.8615,0;1.2315,-.8691,0;6.0593,-2.51,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-5.2315,.3706,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.0172,3.4634,0;-4.5097,3.0497,0;-2.5999,3.3874,0;-3.2036,3.6058,0;-4.7921,2.2681,0;-4.6812,1.6357,0;-2.7246,.928,0;-2.2348,1.3431,0;-2.0657,2.7575,0;-3.5431,.7765,0;6.674,-3.4439,0;7.1752,-2.5786,0;7.3572,-3.2619,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;6.3099,-2.0774,0;5.8087,-2.9427,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;2.3475,-.9377,0;2.8487,-.0724,0;-.433,3.2604,0;-5.2315,-.1294,0;

Duplicates ChEBI191114

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191114.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191114.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191114.sdf

Formula	C₂₁H₃₄O₂
MW	318.5
InChIKey	ZWWRREXSUJTKNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	5.6587
PSA	40.46
MR	99.8188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.67026
PM7_Total_Energy_ev	-3630.68005
PM7_Electronic_Energy_ev	-30284.28471
PM7_Dipole_Debye	2.21351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	387.18
PM7_COSMO_Volue_cubic_ang	442
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.0973728906421214
OPENEYE_Name	5-(1,1-dimethylheptyl)-2-[(1~{R},3~{S})-3-hydroxycyclohexyl]phenol
SMILES	c1cc(cc(c1C2CCCC(C2)O)O)C(C)(C)CCCCCC
Canonical_SMILES	CCCCCCC(c1ccc(c(c1)O)[C@@H]1CCC[C@@H](C1)O)(C)C
InChI	1/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3
InChI_3D	1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1
AuxInfo	1/0/N:13,14,15,16,17,18,19,7,8,9,2,1,20,10,3,11,5,12,4,6,21,23,22/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;;s4s8s10;s9s10;;;;s13;s16;s17;s18;s19;s5s14s15s20;s6;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.0172,2.9634,0;-3.0322,3.1361,0;-4.3591,2.0181,0;-2.7275,1.428,0;-2.3856,2.3732,0;-3.716,1.2456,0;6.9246,-3.0113,0;2.2341,.8615,0;1.2315,-.8691,0;6.0593,-2.51,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-5.2315,.3706,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.0172,3.4634,0;-4.5097,3.0497,0;-2.5999,3.3874,0;-3.2036,3.6058,0;-4.7921,2.2681,0;-4.6812,1.6357,0;-2.7246,.928,0;-2.2348,1.3431,0;-2.0657,2.7575,0;-3.5431,.7765,0;6.674,-3.4439,0;7.1752,-2.5786,0;7.3572,-3.2619,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;6.3099,-2.0774,0;5.8087,-2.9427,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;2.3475,-.9377,0;2.8487,-.0724,0;-.433,3.2604,0;-5.2315,-.1294,0;
Duplicates	ChEBI191114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191114.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191114.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191114.sdf