CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9781 (4506)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey SNVNUOWZKGGIRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 5.0319

PSA 60.69

MR 102.492

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.58171

PM7_Total_Energy_ev -3869.98552

PM7_Electronic_Energy_ev -31467.94729

PM7_Dipole_Debye 2.17314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 372.88

PM7_COSMO_Volue_cubic_ang 462.7

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.273380275122406

OPENEYE_Name 2-[(2~{E},6~{Z})-7-(hydroxymethyl)-3,11-dimethyl-dodeca-2,6,10-trienyl]benzene-1,4-diol

SMILES c1cc(c(cc1O)CC=C(C)CCC=C(CCC=C(C)C)CO)O

Canonical_SMILES OC/C(=CCC/C(=C/Cc1cc(O)ccc1O)/C)/CCC=C(C)C

InChI 1/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3

InChI_3D 1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9-

AuxInfo 1/0/N:14,15,13,17,18,8,19,20,9,7,16,1,2,3,21,11,10,12,4,5,6,24,22,23/E:(1,2)/rA:54nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;w7;d8;w9;s10;s11;s11;s4s7;s8;s9;s10s18;s12s17;s12;s5;s6;s21;s1;s2;s3;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;8.675,5.9797,0;6.0695,3.4874,0;3.467,1.995,0;8.6779,6.9797,0;6.0725,4.4874,0;3.4641,.995,0;7.8134,7.4822,0;9.5454,7.4771,0;1.735,2.0001,0;7.8075,5.4822,0;5.202,2.9899,0;4.3345,2.4925,0;6.94,4.9848,0;5.2079,4.9899,0;0,-1,0;0,3.0104,0;4.3434,5.4925,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;9.1072,5.7284,0;6.5018,3.2361,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;7.5621,7.05,0;8.0647,7.9145,0;7.3811,7.7335,0;9.2967,7.9109,0;9.7941,7.0434,0;9.9792,7.7258,0;1.4863,2.4339,0;1.9837,1.5664,0;7.5588,5.916,0;8.0562,5.0485,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;7.1887,4.5511,0;6.6913,5.4185,0;5.4592,5.4222,0;4.9567,4.5576,0;-.433,-1.25,0;-.433,3.2604,0;4.3449,5.9925,0;

Duplicates ChEBI9781

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9781.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	SNVNUOWZKGGIRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	5.0319
PSA	60.69
MR	102.492
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.58171
PM7_Total_Energy_ev	-3869.98552
PM7_Electronic_Energy_ev	-31467.94729
PM7_Dipole_Debye	2.17314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	372.88
PM7_COSMO_Volue_cubic_ang	462.7
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.273380275122406
OPENEYE_Name	2-[(2~{E},6~{Z})-7-(hydroxymethyl)-3,11-dimethyl-dodeca-2,6,10-trienyl]benzene-1,4-diol
SMILES	c1cc(c(cc1O)CC=C(C)CCC=C(CCC=C(C)C)CO)O
Canonical_SMILES	OC/C(=CCC/C(=C/Cc1cc(O)ccc1O)/C)/CCC=C(C)C
InChI	1/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3
InChI_3D	1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9-
AuxInfo	1/0/N:14,15,13,17,18,8,19,20,9,7,16,1,2,3,21,11,10,12,4,5,6,24,22,23/E:(1,2)/rA:54nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;w7;d8;w9;s10;s11;s11;s4s7;s8;s9;s10s18;s12s17;s12;s5;s6;s21;s1;s2;s3;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;8.675,5.9797,0;6.0695,3.4874,0;3.467,1.995,0;8.6779,6.9797,0;6.0725,4.4874,0;3.4641,.995,0;7.8134,7.4822,0;9.5454,7.4771,0;1.735,2.0001,0;7.8075,5.4822,0;5.202,2.9899,0;4.3345,2.4925,0;6.94,4.9848,0;5.2079,4.9899,0;0,-1,0;0,3.0104,0;4.3434,5.4925,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;9.1072,5.7284,0;6.5018,3.2361,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;7.5621,7.05,0;8.0647,7.9145,0;7.3811,7.7335,0;9.2967,7.9109,0;9.7941,7.0434,0;9.9792,7.7258,0;1.4863,2.4339,0;1.9837,1.5664,0;7.5588,5.916,0;8.0562,5.0485,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;7.1887,4.5511,0;6.6913,5.4185,0;5.4592,5.4222,0;4.9567,4.5576,0;-.433,-1.25,0;-.433,3.2604,0;4.3449,5.9925,0;
Duplicates	ChEBI9781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9781.sdf