CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103061_s0 (3167)

Formula C₂₂H₃₀O₃

MW 342.48

InChIKey JURNOODNKUMAQG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 5.4177

PSA 54.37

MR 105.096

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.16093

PM7_Total_Energy_ev -3993.0787

PM7_Electronic_Energy_ev -31081.00769

PM7_Dipole_Debye 5.14458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 407.86

PM7_COSMO_Volue_cubic_ang 462.26

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.3125970207253888

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-9-[(4~{S})-4-ethyl-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid

SMILES C1(=C(C(CC(C1=O)CC)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C

Canonical_SMILES CC[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C

InChI 1/C22H30O3/c1-7-18-14-22(5,6)19(17(4)21(18)25)12-11-15(2)9-8-10-16(3)13-20(23)24/h8-13,18H,7,14H2,1-6H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H30O3/c1-7-18-14-22(5,6)19(17(4)21(18)25)12-11-15(2)9-8-10-16(3)13-20(23)24/h8-13,18H,7,14H2,1-6H3,(H,23,24)/b10-8+,12-11+,15-9+,16-13+/t18-/m0/s1

AuxInfo 1/1/N:21,17,18,16,19,20,22,6,8,7,5,4,9,13,10,11,1,14,2,12,3,15,24,25,23/E:(5,6)(23,24)/F:21,17,18,16,19,20,22,6,8,7,5,4,9,13,10,11,1,14,2,12,3,15,25,24,23/E:(5,6)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s3s13;s2s13;s1;s10;s11;s15;s15;;s14s21;d3;d12;s12;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9311,-.0075,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;-7.7964,-.5088,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;.9507,3.5856,0;.605,2.6473,0;.8653,-.5013,0;-7.795,-1.5088,0;-8.6632,-.0101,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.4956,-1.7569,0;-4.3316,-1.0038,0;-6.9319,.4925,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-5.4497,.4276,0;-4.9485,-.4377,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;1.4199,3.4128,0;.4815,3.7585,0;1.1236,4.0548,0;1.0742,2.4744,0;.1358,2.8202,0;-9.0958,-.2607,0;

Duplicates CHEMBL103061_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103061_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103061_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103061_s0.sdf

Formula	C₂₂H₃₀O₃
MW	342.48
InChIKey	JURNOODNKUMAQG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	5.4177
PSA	54.37
MR	105.096
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.16093
PM7_Total_Energy_ev	-3993.0787
PM7_Electronic_Energy_ev	-31081.00769
PM7_Dipole_Debye	5.14458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	407.86
PM7_COSMO_Volue_cubic_ang	462.26
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.3125970207253888
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-9-[(4~{S})-4-ethyl-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
SMILES	C1(=C(C(CC(C1=O)CC)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C
Canonical_SMILES	CC[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI	1/C22H30O3/c1-7-18-14-22(5,6)19(17(4)21(18)25)12-11-15(2)9-8-10-16(3)13-20(23)24/h8-13,18H,7,14H2,1-6H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H30O3/c1-7-18-14-22(5,6)19(17(4)21(18)25)12-11-15(2)9-8-10-16(3)13-20(23)24/h8-13,18H,7,14H2,1-6H3,(H,23,24)/b10-8+,12-11+,15-9+,16-13+/t18-/m0/s1
AuxInfo	1/1/N:21,17,18,16,19,20,22,6,8,7,5,4,9,13,10,11,1,14,2,12,3,15,24,25,23/E:(5,6)(23,24)/F:21,17,18,16,19,20,22,6,8,7,5,4,9,13,10,11,1,14,2,12,3,15,25,24,23/E:(5,6)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s3s13;s2s13;s1;s10;s11;s15;s15;;s14s21;d3;d12;s12;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9311,-.0075,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;-7.7964,-.5088,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;.9507,3.5856,0;.605,2.6473,0;.8653,-.5013,0;-7.795,-1.5088,0;-8.6632,-.0101,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.4956,-1.7569,0;-4.3316,-1.0038,0;-6.9319,.4925,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-5.4497,.4276,0;-4.9485,-.4377,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;1.4199,3.4128,0;.4815,3.7585,0;1.1236,4.0548,0;1.0742,2.4744,0;.1358,2.8202,0;-9.0958,-.2607,0;
Duplicates	CHEMBL103061_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103061_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103061_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103061_s0.sdf