CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193300 (106662)

Formula C₂₃H₂₈O₄

MW 368.47

InChIKey PBMAXTSZSCARIG-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.1088

PSA 74.6

MR 107.918

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.59991

PM7_Total_Energy_ev -4383.66436

PM7_Electronic_Energy_ev -37270.50875

PM7_Dipole_Debye 4.4716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -0.307

PM7_COSMO_Area_square_ang 385.45

PM7_COSMO_Volue_cubic_ang 494.7

PM7_Electron_Affinity_ev 0.307

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 9.319

PM7_Global_Hardness_ev 4.6595

PM7_Global_Softness_ev 0.21461530207103766

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -1.164875

PM7_Electrophilicity_ev 2.6468636388024467

OPENEYE_Name (~{Z})-7-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxy-5-phenyl-pent-1-enyl]-5-oxo-cyclopent-3-en-1-yl]hept-5-enoic acid

SMILES c1ccc(cc1)CCC(C=CC2C=CC(=O)C2CC=CCCCC(=O)O)O

Canonical_SMILES OC(=O)CCC/C=CC[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)O)C=CC1=O

InChI 1/C23H28O4/c24-20(15-12-18-8-4-3-5-9-18)16-13-19-14-17-22(25)21(19)10-6-1-2-7-11-23(26)27/h1,3-6,8-9,13-14,16-17,19-21,24H,2,7,10-12,15H2,(H,26,27)/f/h26H

InChI_3D 1S/C23H28O4/c24-20(15-12-18-8-4-3-5-9-18)16-13-19-14-17-22(25)21(19)10-6-1-2-7-11-23(26)27/h1,3-6,8-9,13-14,16-17,19-21,24H,2,7,10-12,15H2,(H,26,27)/b6-1-,16-13+/t19-,20-,21+/m0/s1

AuxInfo 1/1/N:13,19,1,2,3,12,22,4,5,18,20,17,10,8,21,11,7,6,15,23,16,9,14,27,24,25,26/E:(4,5)(8,9)(26,27)/F:13,19,1,2,3,12,22,4,5,18,20,17,10,8,21,11,7,6,15,23,16,9,14,27,24,26,25/E:(4,5)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;w10;;w12;;s8s10;s9s15;s6;s12s16;s13;s14;s17;s19s20;s11s21;d9;d14;s14;s23;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5258,9.742,0;-.659,9.2404,0;-2.2678,9.0716,0;-.866,6.5104,0;0,6.0104,0;-4.4831,7.3145,0;-4.6941,6.3371,0;-8.5023,5.113,0;-.866,8.2604,0;-1.865,8.156,0;0,3.0104,0;-3.5311,7.6205,0;-5.6462,6.0311,0;-7.5502,5.4191,0;0,4.0104,0;-6.5982,5.7251,0;0,5.0104,0;-3.2457,9.2809,0;-8.7133,4.1356,0;-9.2433,5.7845,0;1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5782,10.2392,0;-.2023,9.4438,0;-1.299,6.2604,0;.433,6.2604,0;-4.8536,7.6503,0;-4.3236,6.0013,0;-.3687,8.2085,0;-1.762,7.6668,0;-.5,3.0104,0;.5,3.0104,0;-3.3781,7.1445,0;-3.6841,8.0966,0;-5.7992,6.5071,0;-5.4932,5.555,0;-7.3972,4.943,0;-7.7032,5.8951,0;-.5,4.0104,0;.5,4.0104,0;-6.7512,6.2011,0;-6.4452,5.249,0;-.5,5.0104,0;-9.7193,5.6315,0;1.25,5.4434,0;

Duplicates ChEBI193300

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193300.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193300.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193300.sdf

Formula	C₂₃H₂₈O₄
MW	368.47
InChIKey	PBMAXTSZSCARIG-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.1088
PSA	74.6
MR	107.918
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.59991
PM7_Total_Energy_ev	-4383.66436
PM7_Electronic_Energy_ev	-37270.50875
PM7_Dipole_Debye	4.4716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-0.307
PM7_COSMO_Area_square_ang	385.45
PM7_COSMO_Volue_cubic_ang	494.7
PM7_Electron_Affinity_ev	0.307
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	9.319
PM7_Global_Hardness_ev	4.6595
PM7_Global_Softness_ev	0.21461530207103766
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-1.164875
PM7_Electrophilicity_ev	2.6468636388024467
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxy-5-phenyl-pent-1-enyl]-5-oxo-cyclopent-3-en-1-yl]hept-5-enoic acid
SMILES	c1ccc(cc1)CCC(C=CC2C=CC(=O)C2CC=CCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCC/C=CC[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)O)C=CC1=O
InChI	1/C23H28O4/c24-20(15-12-18-8-4-3-5-9-18)16-13-19-14-17-22(25)21(19)10-6-1-2-7-11-23(26)27/h1,3-6,8-9,13-14,16-17,19-21,24H,2,7,10-12,15H2,(H,26,27)/f/h26H
InChI_3D	1S/C23H28O4/c24-20(15-12-18-8-4-3-5-9-18)16-13-19-14-17-22(25)21(19)10-6-1-2-7-11-23(26)27/h1,3-6,8-9,13-14,16-17,19-21,24H,2,7,10-12,15H2,(H,26,27)/b6-1-,16-13+/t19-,20-,21+/m0/s1
AuxInfo	1/1/N:13,19,1,2,3,12,22,4,5,18,20,17,10,8,21,11,7,6,15,23,16,9,14,27,24,25,26/E:(4,5)(8,9)(26,27)/F:13,19,1,2,3,12,22,4,5,18,20,17,10,8,21,11,7,6,15,23,16,9,14,27,24,26,25/E:(4,5)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;w10;;w12;;s8s10;s9s15;s6;s12s16;s13;s14;s17;s19s20;s11s21;d9;d14;s14;s23;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5258,9.742,0;-.659,9.2404,0;-2.2678,9.0716,0;-.866,6.5104,0;0,6.0104,0;-4.4831,7.3145,0;-4.6941,6.3371,0;-8.5023,5.113,0;-.866,8.2604,0;-1.865,8.156,0;0,3.0104,0;-3.5311,7.6205,0;-5.6462,6.0311,0;-7.5502,5.4191,0;0,4.0104,0;-6.5982,5.7251,0;0,5.0104,0;-3.2457,9.2809,0;-8.7133,4.1356,0;-9.2433,5.7845,0;1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5782,10.2392,0;-.2023,9.4438,0;-1.299,6.2604,0;.433,6.2604,0;-4.8536,7.6503,0;-4.3236,6.0013,0;-.3687,8.2085,0;-1.762,7.6668,0;-.5,3.0104,0;.5,3.0104,0;-3.3781,7.1445,0;-3.6841,8.0966,0;-5.7992,6.5071,0;-5.4932,5.555,0;-7.3972,4.943,0;-7.7032,5.8951,0;-.5,4.0104,0;.5,4.0104,0;-6.7512,6.2011,0;-6.4452,5.249,0;-.5,5.0104,0;-9.7193,5.6315,0;1.25,5.4434,0;
Duplicates	ChEBI193300
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193300.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193300.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193300.sdf