CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103248 (3348)

Formula C₂₄H₃₄O₄

MW 386.53

InChIKey FZZNPZXMYDDRIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.9719

PSA 52.6

MR 115.308

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.18146

PM7_Total_Energy_ev -4587.89139

PM7_Electronic_Energy_ev -35908.42867

PM7_Dipole_Debye 5.83522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 466.15

PM7_COSMO_Volue_cubic_ang 515.99

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.003516896731345

OPENEYE_Name propanoyloxymethyl (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)OCOC(=O)CC)C)C

Canonical_SMILES CCC(=O)OCOC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C

InChI 1/C24H34O4/c1-7-22(25)27-17-28-23(26)16-19(3)11-8-10-18(2)13-14-21-20(4)12-9-15-24(21,5)6/h8,10-11,13-14,16H,7,9,12,15,17H2,1-6H3

InChI_3D 1S/C24H34O4/c1-7-22(25)27-17-28-23(26)16-19(3)11-8-10-18(2)13-14-21-20(4)12-9-15-24(21,5)6/h8,10-11,13-14,16H,7,9,12,15,17H2,1-6H3/b11-8+,14-13+,18-10+,19-16+

AuxInfo 1/0/N:22,18,19,17,20,21,23,5,14,7,6,13,4,3,15,8,24,9,10,2,1,12,11,16,26,25,28,27/E:(5,6)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;;s2;s13;s14;s1s15;s2;s9;s10;s16;s16;;s12s22;;d11;d12;s11s24;s12s24;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-7.795,-1.5088,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-7.7964,-.5088,0;-7.8008,2.4912,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-6.9268,-3.0075,0;-2.7195,.8296,0;-2.34,2.6473,0;-7.8037,4.4912,0;-7.8022,3.4912,0;-8.6646,.9899,0;-6.9311,-.0075,0;-6.934,1.9925,0;-8.6632,-.0101,0;-8.6661,1.9899,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-8.2276,-1.7594,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.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;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-6.4268,-3.0068,0;-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;-7.3037,4.4919,0;-8.3037,4.4905,0;-7.8044,4.9912,0;-7.3022,3.4919,0;-8.3022,3.4905,0;-8.1646,.9907,0;-9.1646,.9892,0;

Duplicates CHEMBL103248

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103248.sdf

Formula	C₂₄H₃₄O₄
MW	386.53
InChIKey	FZZNPZXMYDDRIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.9719
PSA	52.6
MR	115.308
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.18146
PM7_Total_Energy_ev	-4587.89139
PM7_Electronic_Energy_ev	-35908.42867
PM7_Dipole_Debye	5.83522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	466.15
PM7_COSMO_Volue_cubic_ang	515.99
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.003516896731345
OPENEYE_Name	propanoyloxymethyl (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)OCOC(=O)CC)C)C
Canonical_SMILES	CCC(=O)OCOC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C
InChI	1/C24H34O4/c1-7-22(25)27-17-28-23(26)16-19(3)11-8-10-18(2)13-14-21-20(4)12-9-15-24(21,5)6/h8,10-11,13-14,16H,7,9,12,15,17H2,1-6H3
InChI_3D	1S/C24H34O4/c1-7-22(25)27-17-28-23(26)16-19(3)11-8-10-18(2)13-14-21-20(4)12-9-15-24(21,5)6/h8,10-11,13-14,16H,7,9,12,15,17H2,1-6H3/b11-8+,14-13+,18-10+,19-16+
AuxInfo	1/0/N:22,18,19,17,20,21,23,5,14,7,6,13,4,3,15,8,24,9,10,2,1,12,11,16,26,25,28,27/E:(5,6)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;;s2;s13;s14;s1s15;s2;s9;s10;s16;s16;;s12s22;;d11;d12;s11s24;s12s24;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-7.795,-1.5088,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-7.7964,-.5088,0;-7.8008,2.4912,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-6.9268,-3.0075,0;-2.7195,.8296,0;-2.34,2.6473,0;-7.8037,4.4912,0;-7.8022,3.4912,0;-8.6646,.9899,0;-6.9311,-.0075,0;-6.934,1.9925,0;-8.6632,-.0101,0;-8.6661,1.9899,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-8.2276,-1.7594,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.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;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-6.4268,-3.0068,0;-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;-7.3037,4.4919,0;-8.3037,4.4905,0;-7.8044,4.9912,0;-7.3022,3.4919,0;-8.3022,3.4905,0;-8.1646,.9907,0;-9.1646,.9892,0;
Duplicates	CHEMBL103248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103248.sdf