CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104194_s0 (4340)

Formula C₂₁H₂₈O₃

MW 328.45

InChIKey GVHQIEQNFKJODP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 6

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 4.08

logP 5.0276

PSA 54.37

MR 100.289

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.4428

PM7_Total_Energy_ev -3843.14801

PM7_Electronic_Energy_ev -29066.56902

PM7_Dipole_Debye 5.08123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 390.89

PM7_COSMO_Volue_cubic_ang 440.63

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.3165284974093265

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

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

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

InChI 1/C21H28O3/c1-14(8-7-9-15(2)12-19(22)23)10-11-18-17(4)20(24)16(3)13-21(18,5)6/h7-12,16H,13H2,1-6H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H28O3/c1-14(8-7-9-15(2)12-19(22)23)10-11-18-17(4)20(24)16(3)13-21(18,5)6/h7-12,16H,13H2,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+/t16-/m0/s1

AuxInfo 1/1/N:17,18,19,16,20,21,6,8,7,5,4,9,13,10,11,14,1,2,12,3,15,23,24,22/E:(5,6)(22,23)/F:17,18,19,16,20,21,6,8,7,5,4,9,13,10,11,14,1,2,12,3,15,24,23,22/E:(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s3s13;s2s13;s1;s10;s11;s14;s15;s15;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;s24;/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;.3457,1.9435,0;-2.7195,.8296,0;-2.34,2.6473,0;.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;-.1235,2.1164,0;.8149,1.7707,0;.5186,2.4127,0;-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;-9.0958,-.2607,0;

Duplicates CHEMBL104194_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104194_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104194_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104194_s0.sdf

Formula	C₂₁H₂₈O₃
MW	328.45
InChIKey	GVHQIEQNFKJODP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	6
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	4.08
logP	5.0276
PSA	54.37
MR	100.289
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.4428
PM7_Total_Energy_ev	-3843.14801
PM7_Electronic_Energy_ev	-29066.56902
PM7_Dipole_Debye	5.08123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	390.89
PM7_COSMO_Volue_cubic_ang	440.63
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.3165284974093265
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-[(4~{S})-2,4,6,6-tetramethyl-3-oxo-cyclohexen-1-yl]nona-2,4,6,8-tetraenoic acid
SMILES	C1(=C(C(CC(C1=O)C)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C
Canonical_SMILES	C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)C
InChI	1/C21H28O3/c1-14(8-7-9-15(2)12-19(22)23)10-11-18-17(4)20(24)16(3)13-21(18,5)6/h7-12,16H,13H2,1-6H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H28O3/c1-14(8-7-9-15(2)12-19(22)23)10-11-18-17(4)20(24)16(3)13-21(18,5)6/h7-12,16H,13H2,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+/t16-/m0/s1
AuxInfo	1/1/N:17,18,19,16,20,21,6,8,7,5,4,9,13,10,11,14,1,2,12,3,15,23,24,22/E:(5,6)(22,23)/F:17,18,19,16,20,21,6,8,7,5,4,9,13,10,11,14,1,2,12,3,15,24,23,22/E:(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s9;;s3s13;s2s13;s1;s10;s11;s14;s15;s15;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;s24;/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;.3457,1.9435,0;-2.7195,.8296,0;-2.34,2.6473,0;.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;-.1235,2.1164,0;.8149,1.7707,0;.5186,2.4127,0;-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;-9.0958,-.2607,0;
Duplicates	CHEMBL104194_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104194_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104194_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104194_s0.sdf