CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193200 (106576)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey WTCAXDJXNVRHRC-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.9073

PSA 91.67

MR 99.4736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.76658

PM7_Total_Energy_ev -4394.4278

PM7_Electronic_Energy_ev -33166.70788

PM7_Dipole_Debye 3.36442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.992

PM7_LUMO_Energy_ev 0.655

PM7_COSMO_Area_square_ang 435.66

PM7_COSMO_Volue_cubic_ang 472.27

PM7_Electron_Affinity_ev -0.655

PM7_Ionization_Energy_ev 9.992

PM7_Energy_Gap_ev 10.647

PM7_Global_Hardness_ev 5.3235

PM7_Global_Softness_ev 0.18784634169249553

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.330875

PM7_Electrophilicity_ev 2.0470453883723114

OPENEYE_Name 7-[(1~{R},2~{R},5~{S})-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid

SMILES C1(=O)CC(C(C1CCC(=O)CCCCC)CCCCCCC(=O)O)O

Canonical_SMILES CCCCCC(=O)CC[C@H]1C(=O)C[C@@H]([C@@H]1CCCCCCC(=O)O)O

InChI 1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25)/t16-,17-,18+/m1/s1

AuxInfo 1/1/N:8,14,18,20,19,15,17,16,10,13,11,9,12,4,2,6,5,7,1,3,22,25,21,23,24/E:(24,25)/F:8,14,18,20,19,15,17,16,10,13,11,9,12,4,2,6,5,7,1,3,22,25,21,24,23/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4s6;;s2;s2;s3;s5s9;s6;s8;s10;s11;s13;s14s15;s16;s17s19;d1;d2;d3;s3;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;2.19,4.1976,0;-5.6989,7.2908,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-.3057,8.5302,0;1.6891,3.3321,0;1.6908,5.0641,0;-5.0282,6.5491,0;1.1882,2.4666,0;-1.6745,2.8406,0;.1935,7.6637,0;1.1917,5.9307,0;-4.3574,5.8074,0;-2.3452,3.5823,0;.6926,6.7972,0;-3.6867,5.0657,0;-3.016,4.324,0;.5869,-.8097,0;3.19,4.1966,0;-5.3919,8.2425,0;-6.6766,7.0807,0;-2.9071,.2411,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-.7389,8.2807,0;.1276,8.7798,0;-.5552,8.9635,0;2.1219,3.0816,0;1.2563,3.5825,0;1.2576,4.8146,0;2.1241,5.3137,0;-4.6573,6.8844,0;-5.399,6.2137,0;.7555,2.717,0;1.621,2.2161,0;-2.0453,2.5052,0;-1.3036,3.1759,0;.6267,7.9133,0;-.2398,7.4142,0;.7585,5.6811,0;1.625,6.1802,0;-3.9866,6.1427,0;-4.7283,5.472,0;-2.7161,3.2469,0;-1.9744,3.9176,0;1.1259,7.0468,0;.2593,6.5476,0;-3.3158,5.401,0;-4.0575,4.7303,0;-3.3868,3.9886,0;-2.6451,4.6593,0;-7.012,7.4516,0;-3.3114,.5353,0;

Duplicates ChEBI193200

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193200.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	WTCAXDJXNVRHRC-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.9073
PSA	91.67
MR	99.4736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.76658
PM7_Total_Energy_ev	-4394.4278
PM7_Electronic_Energy_ev	-33166.70788
PM7_Dipole_Debye	3.36442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.992
PM7_LUMO_Energy_ev	0.655
PM7_COSMO_Area_square_ang	435.66
PM7_COSMO_Volue_cubic_ang	472.27
PM7_Electron_Affinity_ev	-0.655
PM7_Ionization_Energy_ev	9.992
PM7_Energy_Gap_ev	10.647
PM7_Global_Hardness_ev	5.3235
PM7_Global_Softness_ev	0.18784634169249553
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.330875
PM7_Electrophilicity_ev	2.0470453883723114
OPENEYE_Name	7-[(1~{R},2~{R},5~{S})-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
SMILES	C1(=O)CC(C(C1CCC(=O)CCCCC)CCCCCCC(=O)O)O
Canonical_SMILES	CCCCCC(=O)CC[C@H]1C(=O)C[C@@H]([C@@H]1CCCCCCC(=O)O)O
InChI	1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25)/t16-,17-,18+/m1/s1
AuxInfo	1/1/N:8,14,18,20,19,15,17,16,10,13,11,9,12,4,2,6,5,7,1,3,22,25,21,23,24/E:(24,25)/F:8,14,18,20,19,15,17,16,10,13,11,9,12,4,2,6,5,7,1,3,22,25,21,24,23/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4s6;;s2;s2;s3;s5s9;s6;s8;s10;s11;s13;s14s15;s16;s17s19;d1;d2;d3;s3;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;2.19,4.1976,0;-5.6989,7.2908,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-.3057,8.5302,0;1.6891,3.3321,0;1.6908,5.0641,0;-5.0282,6.5491,0;1.1882,2.4666,0;-1.6745,2.8406,0;.1935,7.6637,0;1.1917,5.9307,0;-4.3574,5.8074,0;-2.3452,3.5823,0;.6926,6.7972,0;-3.6867,5.0657,0;-3.016,4.324,0;.5869,-.8097,0;3.19,4.1966,0;-5.3919,8.2425,0;-6.6766,7.0807,0;-2.9071,.2411,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-.7389,8.2807,0;.1276,8.7798,0;-.5552,8.9635,0;2.1219,3.0816,0;1.2563,3.5825,0;1.2576,4.8146,0;2.1241,5.3137,0;-4.6573,6.8844,0;-5.399,6.2137,0;.7555,2.717,0;1.621,2.2161,0;-2.0453,2.5052,0;-1.3036,3.1759,0;.6267,7.9133,0;-.2398,7.4142,0;.7585,5.6811,0;1.625,6.1802,0;-3.9866,6.1427,0;-4.7283,5.472,0;-2.7161,3.2469,0;-1.9744,3.9176,0;1.1259,7.0468,0;.2593,6.5476,0;-3.3158,5.401,0;-4.0575,4.7303,0;-3.3868,3.9886,0;-2.6451,4.6593,0;-7.012,7.4516,0;-3.3114,.5353,0;
Duplicates	ChEBI193200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193200.sdf