CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104048_s0 (4173)

Formula C₂₃H₃₂O₃

MW 356.5

InChIKey LOGGQJKQHHSDEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.5061

PSA 43.37

MR 109.416

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.52087

PM7_Total_Energy_ev -4142.61974

PM7_Electronic_Energy_ev -32911.9786

PM7_Dipole_Debye 3.97377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 428.6

PM7_COSMO_Volue_cubic_ang 483.38

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.1796846392552367

OPENEYE_Name methyl (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-tetraenoate

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

Canonical_SMILES COC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)CC)C)C

InChI 1/C23H32O3/c1-8-19-15-23(5,6)20(18(4)22(19)25)13-12-16(2)10-9-11-17(3)14-21(24)26-7/h9-14,19H,8,15H2,1-7H3

InChI_3D 1S/C23H32O3/c1-8-19-15-23(5,6)20(18(4)22(19)25)13-12-16(2)10-9-11-17(3)14-21(24)26-7/h9-14,19H,8,15H2,1-7H3/b11-9+,13-12+,16-10+,17-14+/t19-/m0/s1

AuxInfo 1/0/N:21,17,18,16,19,20,22,23,6,8,7,5,4,9,13,10,11,1,14,2,12,3,15,25,24,26/E:(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s3s13;s2s13;s1;s10;s11;s15;s15;;;s14s21;d3;d12;s12s22;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;s22;s23;s23;/rC:-.8675,-.4975,0;-1.735,0,0;;-3.2493,-.8772,0;-3.2478,-1.8772,0;-5.8452,-2.381,0;-5.8437,-3.381,0;-4.9799,-1.8797,0;-6.7076,-4.8822,0;-4.1131,-2.3785,0;-6.709,-3.8822,0;-5.8408,-5.381,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1117,-3.3785,0;-7.5758,-3.3835,0;-2.7195,.8296,0;-2.34,2.6473,0;.9507,3.5856,0;-6.7047,-6.8822,0;.605,2.6473,0;.8653,-.5013,0;-4.9755,-4.8797,0;-5.8394,-6.381,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-6.2785,-2.1316,0;-5.4103,-3.6303,0;-4.9806,-1.3797,0;-7.1402,-5.1328,0;-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;-3.6117,-3.3777,0;-4.6117,-3.3792,0;-4.1109,-3.8785,0;-7.8251,-3.8169,0;-7.3264,-2.9501,0;-8.0091,-3.1341,0;-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;-6.9553,-6.4496,0;-6.454,-7.3149,0;-7.1373,-7.1328,0;1.0742,2.4744,0;.1358,2.8202,0;

Duplicates CHEMBL104048_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104048_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104048_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104048_s0.sdf

Formula	C₂₃H₃₂O₃
MW	356.5
InChIKey	LOGGQJKQHHSDEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.5061
PSA	43.37
MR	109.416
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.52087
PM7_Total_Energy_ev	-4142.61974
PM7_Electronic_Energy_ev	-32911.9786
PM7_Dipole_Debye	3.97377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	428.6
PM7_COSMO_Volue_cubic_ang	483.38
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.1796846392552367
OPENEYE_Name	methyl (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-tetraenoate
SMILES	C1(=C(C(CC(C1=O)CC)(C)C)C=CC(=CC=CC(=CC(=O)OC)C)C)C
Canonical_SMILES	COC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)CC)C)C
InChI	1/C23H32O3/c1-8-19-15-23(5,6)20(18(4)22(19)25)13-12-16(2)10-9-11-17(3)14-21(24)26-7/h9-14,19H,8,15H2,1-7H3
InChI_3D	1S/C23H32O3/c1-8-19-15-23(5,6)20(18(4)22(19)25)13-12-16(2)10-9-11-17(3)14-21(24)26-7/h9-14,19H,8,15H2,1-7H3/b11-9+,13-12+,16-10+,17-14+/t19-/m0/s1
AuxInfo	1/0/N:21,17,18,16,19,20,22,23,6,8,7,5,4,9,13,10,11,1,14,2,12,3,15,25,24,26/E:(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s3s13;s2s13;s1;s10;s11;s15;s15;;;s14s21;d3;d12;s12s22;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;s22;s23;s23;/rC:-.8675,-.4975,0;-1.735,0,0;;-3.2493,-.8772,0;-3.2478,-1.8772,0;-5.8452,-2.381,0;-5.8437,-3.381,0;-4.9799,-1.8797,0;-6.7076,-4.8822,0;-4.1131,-2.3785,0;-6.709,-3.8822,0;-5.8408,-5.381,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1117,-3.3785,0;-7.5758,-3.3835,0;-2.7195,.8296,0;-2.34,2.6473,0;.9507,3.5856,0;-6.7047,-6.8822,0;.605,2.6473,0;.8653,-.5013,0;-4.9755,-4.8797,0;-5.8394,-6.381,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-6.2785,-2.1316,0;-5.4103,-3.6303,0;-4.9806,-1.3797,0;-7.1402,-5.1328,0;-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;-3.6117,-3.3777,0;-4.6117,-3.3792,0;-4.1109,-3.8785,0;-7.8251,-3.8169,0;-7.3264,-2.9501,0;-8.0091,-3.1341,0;-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;-6.9553,-6.4496,0;-6.454,-7.3149,0;-7.1373,-7.1328,0;1.0742,2.4744,0;.1358,2.8202,0;
Duplicates	CHEMBL104048_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104048_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104048_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104048_s0.sdf