CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190953_s0 (104825)

Formula C₂₂H₃₀O₄

MW 358.48

InChIKey LDICATDQJSBQOX-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 5

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 1.98

logP 3.7495

PSA 74.6

MR 103.988

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.71859

PM7_Total_Energy_ev -4288.15395

PM7_Electronic_Energy_ev -34570.1785

PM7_Dipole_Debye 2.90513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 409.52

PM7_COSMO_Volue_cubic_ang 482.19

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.598

PM7_Global_Hardness_ev 4.799

PM7_Global_Softness_ev 0.20837674515524068

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.19975

PM7_Electrophilicity_ev 2.4215504271723276

OPENEYE_Name (5~{E})-5-[(3~{a}~{S},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},4~{R})-4-methyl-3-oxo-oct-1-en-6-ynyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-pentalen-2-ylidene]pentanoic acid

SMILES C(#CCC(C(=O)C=CC1C2CC(=CCCCC(=O)O)CC2CC1O)C)C

Canonical_SMILES CC#CC[C@H](C(=O)/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)C

InChI 1/C22H30O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-19,21,24H,5-7,9,12-14H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H30O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-19,21,24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,21-/m1/s1

AuxInfo 1/1/N:16,17,1,2,19,21,18,4,20,6,5,9,10,11,22,3,13,12,14,7,15,8,23,26,24,25/E:(25,26)/F:16,17,1,2,19,21,18,4,20,6,5,9,10,11,22,3,13,12,14,7,15,8,23,26,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;s5;;s3;s3;;s6;s9s11;s10s12s13;s11s12;s1;;s2;s4;s8;s19s20;s7s17s18;d7;d8;s8;s15;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:5.2868,2.4765,0;4.4781,3.0646,0;;-.9999,.0101,0;2.6788,2.5185,0;2.0906,1.7097,0;2.2724,3.4322,0;-3.0347,-3.4337,0;.5797,-.8148,0;.5961,.8031,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;3.084,-.0206,0;6.0956,1.8883,0;2.0519,4.8291,0;3.6694,3.6528,0;-1.5086,-.8509,0;-2.526,-2.5728,0;-2.0173,-1.7118,0;2.8606,4.241,0;1.278,3.5372,0;-4.0347,-3.4236,0;-2.5435,-4.3047,0;4.3904,1.1438,0;-1.2456,.4456,0;3.176,2.466,0;1.5934,1.7622,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.1324,-.2175,0;1.9473,.1889,0;3.4539,-.357,0;6.3897,2.2927,0;5.8015,1.4839,0;6.4999,1.5942,0;1.7578,4.4247,0;2.346,5.2335,0;1.6475,5.1232,0;3.3753,3.2484,0;3.9634,4.0572,0;-1.0782,-1.1052,0;-1.9391,-.5965,0;-2.9565,-2.3184,0;-2.0956,-2.8271,0;-1.5869,-1.9662,0;-2.4478,-1.4575,0;3.1547,4.6453,0;-2.7978,-4.7352,0;4.8651,.9869,0;

Duplicates ChEBI190953_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190953_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190953_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190953_s0.sdf

Formula	C₂₂H₃₀O₄
MW	358.48
InChIKey	LDICATDQJSBQOX-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	5
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	1.98
logP	3.7495
PSA	74.6
MR	103.988
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.71859
PM7_Total_Energy_ev	-4288.15395
PM7_Electronic_Energy_ev	-34570.1785
PM7_Dipole_Debye	2.90513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	409.52
PM7_COSMO_Volue_cubic_ang	482.19
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.598
PM7_Global_Hardness_ev	4.799
PM7_Global_Softness_ev	0.20837674515524068
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.19975
PM7_Electrophilicity_ev	2.4215504271723276
OPENEYE_Name	(5~{E})-5-[(3~{a}~{S},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},4~{R})-4-methyl-3-oxo-oct-1-en-6-ynyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-pentalen-2-ylidene]pentanoic acid
SMILES	C(#CCC(C(=O)C=CC1C2CC(=CCCCC(=O)O)CC2CC1O)C)C
Canonical_SMILES	CC#CC[C@H](C(=O)/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)C
InChI	1/C22H30O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-19,21,24H,5-7,9,12-14H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H30O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-19,21,24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,21-/m1/s1
AuxInfo	1/1/N:16,17,1,2,19,21,18,4,20,6,5,9,10,11,22,3,13,12,14,7,15,8,23,26,24,25/E:(25,26)/F:16,17,1,2,19,21,18,4,20,6,5,9,10,11,22,3,13,12,14,7,15,8,23,26,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;s5;;s3;s3;;s6;s9s11;s10s12s13;s11s12;s1;;s2;s4;s8;s19s20;s7s17s18;d7;d8;s8;s15;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:5.2868,2.4765,0;4.4781,3.0646,0;;-.9999,.0101,0;2.6788,2.5185,0;2.0906,1.7097,0;2.2724,3.4322,0;-3.0347,-3.4337,0;.5797,-.8148,0;.5961,.8031,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;3.084,-.0206,0;6.0956,1.8883,0;2.0519,4.8291,0;3.6694,3.6528,0;-1.5086,-.8509,0;-2.526,-2.5728,0;-2.0173,-1.7118,0;2.8606,4.241,0;1.278,3.5372,0;-4.0347,-3.4236,0;-2.5435,-4.3047,0;4.3904,1.1438,0;-1.2456,.4456,0;3.176,2.466,0;1.5934,1.7622,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.1324,-.2175,0;1.9473,.1889,0;3.4539,-.357,0;6.3897,2.2927,0;5.8015,1.4839,0;6.4999,1.5942,0;1.7578,4.4247,0;2.346,5.2335,0;1.6475,5.1232,0;3.3753,3.2484,0;3.9634,4.0572,0;-1.0782,-1.1052,0;-1.9391,-.5965,0;-2.9565,-2.3184,0;-2.0956,-2.8271,0;-1.5869,-1.9662,0;-2.4478,-1.4575,0;3.1547,4.6453,0;-2.7978,-4.7352,0;4.8651,.9869,0;
Duplicates	ChEBI190953_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190953_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190953_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190953_s0.sdf