CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27696 (7766)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey CIMMACURCPXICP-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 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.4751

PSA 94.83

MR 99.9614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.24645

PM7_Total_Energy_ev -4393.76114

PM7_Electronic_Energy_ev -34788.9457

PM7_Dipole_Debye 5.8783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.931

PM7_LUMO_Energy_ev 0.403

PM7_COSMO_Area_square_ang 431.8

PM7_COSMO_Volue_cubic_ang 483.59

PM7_Electron_Affinity_ev -0.403

PM7_Ionization_Energy_ev 9.931

PM7_Energy_Gap_ev 10.334

PM7_Global_Hardness_ev 5.167

PM7_Global_Softness_ev 0.19353590090961872

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.29175

PM7_Electrophilicity_ev 2.196215986065415

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

SMILES C1(=O)CC(C(C1C=CC(CCCCC)O)CCCCCCC(=O)O)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1CCCCCCC(=O)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/h12-13,15-18,21-22H,2-11,14H2,1H3,(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/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1

AuxInfo 1/1/N:9,12,15,17,16,18,14,13,19,11,10,3,2,5,20,7,6,8,1,4,25,24,21,22,23/E:(24,25)/F:9,12,15,17,16,18,14,13,19,11,10,3,2,5,20,7,6,8,1,4,25,24,21,23,22/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1s2;s6;s5s7;;s4;s7;s9;s10;s11;s12;s13;s14s16;s15;s18;s3s19;d1;d4;s4;s8;s20;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-5.6989,7.2908,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-5.0282,6.5491,0;-1.6745,2.8406,0;4.3169,6.144,0;-4.3574,5.8074,0;-2.3452,3.5823,0;3.8161,5.2785,0;-3.6867,5.0657,0;-3.016,4.324,0;3.3152,4.413,0;2.8143,3.5475,0;2.3134,2.6819,0;.5869,-.8097,0;-5.3919,8.2425,0;-6.6766,7.0807,0;-2.9071,.2411,0;3.179,2.1811,0;.563,2.2507,0;2.0621,1.3831,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;5.2506,6.7591,0;4.385,7.26,0;5.0682,7.4423,0;-4.6573,6.8844,0;-5.399,6.2137,0;-2.0453,2.5052,0;-1.3036,3.1759,0;3.8842,6.3945,0;4.7497,5.8936,0;-3.9866,6.1427,0;-4.7283,5.472,0;-2.7161,3.2469,0;-1.9744,3.9176,0;3.3833,5.5289,0;4.2488,5.0281,0;-3.3158,5.401,0;-4.0575,4.7303,0;-3.3868,3.9886,0;-2.6451,4.6593,0;2.8824,4.6634,0;3.7479,4.1625,0;2.3816,3.7979,0;3.2471,3.297,0;1.8807,2.9324,0;-7.012,7.4516,0;-3.3114,.5353,0;3.1785,1.6811,0;

Duplicates ChEBI27696

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27696.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	CIMMACURCPXICP-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	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.4751
PSA	94.83
MR	99.9614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.24645
PM7_Total_Energy_ev	-4393.76114
PM7_Electronic_Energy_ev	-34788.9457
PM7_Dipole_Debye	5.8783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.931
PM7_LUMO_Energy_ev	0.403
PM7_COSMO_Area_square_ang	431.8
PM7_COSMO_Volue_cubic_ang	483.59
PM7_Electron_Affinity_ev	-0.403
PM7_Ionization_Energy_ev	9.931
PM7_Energy_Gap_ev	10.334
PM7_Global_Hardness_ev	5.167
PM7_Global_Softness_ev	0.19353590090961872
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.29175
PM7_Electrophilicity_ev	2.196215986065415
OPENEYE_Name	7-[(1~{R},2~{R},5~{S})-5-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-3-oxo-cyclopentyl]heptanoic acid
SMILES	C1(=O)CC(C(C1C=CC(CCCCC)O)CCCCCCC(=O)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1CCCCCCC(=O)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/h12-13,15-18,21-22H,2-11,14H2,1H3,(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/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1
AuxInfo	1/1/N:9,12,15,17,16,18,14,13,19,11,10,3,2,5,20,7,6,8,1,4,25,24,21,22,23/E:(24,25)/F:9,12,15,17,16,18,14,13,19,11,10,3,2,5,20,7,6,8,1,4,25,24,21,23,22/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1s2;s6;s5s7;;s4;s7;s9;s10;s11;s12;s13;s14s16;s15;s18;s3s19;d1;d4;s4;s8;s20;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-5.6989,7.2908,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-5.0282,6.5491,0;-1.6745,2.8406,0;4.3169,6.144,0;-4.3574,5.8074,0;-2.3452,3.5823,0;3.8161,5.2785,0;-3.6867,5.0657,0;-3.016,4.324,0;3.3152,4.413,0;2.8143,3.5475,0;2.3134,2.6819,0;.5869,-.8097,0;-5.3919,8.2425,0;-6.6766,7.0807,0;-2.9071,.2411,0;3.179,2.1811,0;.563,2.2507,0;2.0621,1.3831,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;5.2506,6.7591,0;4.385,7.26,0;5.0682,7.4423,0;-4.6573,6.8844,0;-5.399,6.2137,0;-2.0453,2.5052,0;-1.3036,3.1759,0;3.8842,6.3945,0;4.7497,5.8936,0;-3.9866,6.1427,0;-4.7283,5.472,0;-2.7161,3.2469,0;-1.9744,3.9176,0;3.3833,5.5289,0;4.2488,5.0281,0;-3.3158,5.401,0;-4.0575,4.7303,0;-3.3868,3.9886,0;-2.6451,4.6593,0;2.8824,4.6634,0;3.7479,4.1625,0;2.3816,3.7979,0;3.2471,3.297,0;1.8807,2.9324,0;-7.012,7.4516,0;-3.3114,.5353,0;3.1785,1.6811,0;
Duplicates	ChEBI27696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27696.sdf