CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183780 (98566)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey OVDBRQAUSFGKDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.6311

PSA 60.69

MR 100.981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.18918

PM7_Total_Energy_ev -3925.81102

PM7_Electronic_Energy_ev -32174.76051

PM7_Dipole_Debye 2.053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 398.93

PM7_COSMO_Volue_cubic_ang 453.83

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.1842815754851443

OPENEYE_Name 2-[(1~{S},3~{R})-3-hydroxycyclohexyl]-5-(7-hydroxy-1,1-dimethyl-heptyl)phenol

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

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

InChI 1/C21H34O3/c1-21(2,12-5-3-4-6-13-22)17-10-11-19(20(24)15-17)16-8-7-9-18(23)14-16/h10-11,15-16,18,22-24H,3-9,12-14H2,1-2H3

InChI_3D 1S/C21H34O3/c1-21(2,12-5-3-4-6-13-22)17-10-11-19(20(24)15-17)16-8-7-9-18(23)14-16/h10-11,15-16,18,22-24H,3-9,12-14H2,1-2H3/t16-,18+/m0/s1

AuxInfo 1/0/N:13,14,15,16,17,18,7,8,9,2,1,19,20,10,3,11,5,12,4,6,21,24,23,22/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;;s4s8s10;s9s10;;;;s15;s15;s16;s17;s18;s5s13s14s19;s6;s12;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/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;2.2341,.8615,0;1.2315,-.8691,0;4.3287,-1.5075,0;5.194,-2.0088,0;3.4634,-1.0063,0;6.0593,-2.51,0;2.5981,-.505,0;6.9246,-3.0113,0;1.7328,-.0038,0;0,3.0104,0;-5.2315,.3706,0;7.7899,-3.5125,0;-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;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;4.0781,-1.9402,0;4.5793,-1.0749,0;5.4446,-1.5761,0;4.9434,-2.4414,0;3.2128,-1.4389,0;3.714,-.5736,0;6.3099,-2.0774,0;5.8087,-2.9427,0;2.3475,-.9377,0;2.8487,-.0724,0;7.1752,-2.5786,0;6.674,-3.4439,0;-.433,3.2604,0;-5.2315,-.1294,0;8.2233,-3.2632,0;

Duplicates ChEBI183780;ChEBI183898

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183780.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	OVDBRQAUSFGKDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.6311
PSA	60.69
MR	100.981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.18918
PM7_Total_Energy_ev	-3925.81102
PM7_Electronic_Energy_ev	-32174.76051
PM7_Dipole_Debye	2.053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	398.93
PM7_COSMO_Volue_cubic_ang	453.83
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.1842815754851443
OPENEYE_Name	2-[(1~{S},3~{R})-3-hydroxycyclohexyl]-5-(7-hydroxy-1,1-dimethyl-heptyl)phenol
SMILES	c1cc(cc(c1C2CCCC(C2)O)O)C(C)(C)CCCCCCO
Canonical_SMILES	OCCCCCCC(c1ccc(c(c1)O)[C@H]1CCC[C@H](C1)O)(C)C
InChI	1/C21H34O3/c1-21(2,12-5-3-4-6-13-22)17-10-11-19(20(24)15-17)16-8-7-9-18(23)14-16/h10-11,15-16,18,22-24H,3-9,12-14H2,1-2H3
InChI_3D	1S/C21H34O3/c1-21(2,12-5-3-4-6-13-22)17-10-11-19(20(24)15-17)16-8-7-9-18(23)14-16/h10-11,15-16,18,22-24H,3-9,12-14H2,1-2H3/t16-,18+/m0/s1
AuxInfo	1/0/N:13,14,15,16,17,18,7,8,9,2,1,19,20,10,3,11,5,12,4,6,21,24,23,22/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;;s4s8s10;s9s10;;;;s15;s15;s16;s17;s18;s5s13s14s19;s6;s12;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/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;2.2341,.8615,0;1.2315,-.8691,0;4.3287,-1.5075,0;5.194,-2.0088,0;3.4634,-1.0063,0;6.0593,-2.51,0;2.5981,-.505,0;6.9246,-3.0113,0;1.7328,-.0038,0;0,3.0104,0;-5.2315,.3706,0;7.7899,-3.5125,0;-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;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;4.0781,-1.9402,0;4.5793,-1.0749,0;5.4446,-1.5761,0;4.9434,-2.4414,0;3.2128,-1.4389,0;3.714,-.5736,0;6.3099,-2.0774,0;5.8087,-2.9427,0;2.3475,-.9377,0;2.8487,-.0724,0;7.1752,-2.5786,0;6.674,-3.4439,0;-.433,3.2604,0;-5.2315,-.1294,0;8.2233,-3.2632,0;
Duplicates	ChEBI183780;ChEBI183898
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183780.sdf