CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192193 (105842)

Formula C₂₀H₃₆O₄

MW 340.5

InChIKey SGFHBGFMOSYSBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.3828

PSA 77.76

MR 99.3514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.72931

PM7_Total_Energy_ev -4124.95375

PM7_Electronic_Energy_ev -32710.05391

PM7_Dipole_Debye 0.99376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev 0.619

PM7_COSMO_Area_square_ang 422.72

PM7_COSMO_Volue_cubic_ang 476.7

PM7_Electron_Affinity_ev -0.619

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 10.374

PM7_Global_Hardness_ev 5.187

PM7_Global_Softness_ev 0.192789666473877

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.29675

PM7_Electrophilicity_ev 2.0114347406978985

OPENEYE_Name (2~{R},3~{R},4~{S})-4-hydroxy-3-(7-hydroxyheptyl)-2-[(~{E},3~{R})-3-hydroxyoct-1-enyl]cyclopentanone

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

Canonical_SMILES CCCCC[C@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1CCCCCCCO)O)O

InChI 1/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-19,21-23H,2-11,14-15H2,1H3

InChI_3D 1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-19,21-23H,2-11,14-15H2,1H3/b13-12+/t16-,17-,18-,19+/m1/s1

AuxInfo 1/0/N:8,10,12,14,13,15,16,11,17,18,9,3,2,19,4,20,6,5,7,1,23,24,22,21/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s1s2;s5;s4s6;;s6;s8;s9;s10;s11;s13;s14;s12;s15;s16;s17;s3s18;d1;s7;s19;s20;s2;s3;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;s22;s23;s24;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-1.6745,2.8406,0;4.3169,6.144,0;-2.3452,3.5823,0;3.8161,5.2785,0;-3.016,4.324,0;-3.6867,5.0657,0;-4.3574,5.8074,0;3.3152,4.413,0;-5.0282,6.5491,0;2.8143,3.5475,0;-5.6989,7.2908,0;2.3134,2.6819,0;.5869,-.8097,0;-2.9071,.2411,0;-6.3696,8.0325,0;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;-2.0453,2.5052,0;-1.3036,3.1759,0;3.8842,6.3945,0;4.7497,5.8936,0;-2.7161,3.2469,0;-1.9744,3.9176,0;3.3833,5.5289,0;4.2488,5.0281,0;-3.3868,3.9886,0;-2.6451,4.6593,0;-4.0575,4.7303,0;-3.3158,5.401,0;-4.7283,5.472,0;-3.9866,6.1427,0;2.8824,4.6634,0;3.7479,4.1625,0;-5.399,6.2137,0;-4.6573,6.8844,0;2.3816,3.7979,0;3.2471,3.297,0;-6.0697,6.9554,0;-5.328,7.6261,0;1.8807,2.9324,0;-3.3114,.5353,0;-6.8585,7.9274,0;3.1785,1.6811,0;

Duplicates ChEBI192193

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192193.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192193.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192193.sdf

Formula	C₂₀H₃₆O₄
MW	340.5
InChIKey	SGFHBGFMOSYSBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.3828
PSA	77.76
MR	99.3514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.72931
PM7_Total_Energy_ev	-4124.95375
PM7_Electronic_Energy_ev	-32710.05391
PM7_Dipole_Debye	0.99376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	0.619
PM7_COSMO_Area_square_ang	422.72
PM7_COSMO_Volue_cubic_ang	476.7
PM7_Electron_Affinity_ev	-0.619
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	10.374
PM7_Global_Hardness_ev	5.187
PM7_Global_Softness_ev	0.192789666473877
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.29675
PM7_Electrophilicity_ev	2.0114347406978985
OPENEYE_Name	(2~{R},3~{R},4~{S})-4-hydroxy-3-(7-hydroxyheptyl)-2-[(~{E},3~{R})-3-hydroxyoct-1-enyl]cyclopentanone
SMILES	C1(=O)CC(C(C1C=CC(CCCCC)O)CCCCCCCO)O
Canonical_SMILES	CCCCC[C@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1CCCCCCCO)O)O
InChI	1/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-19,21-23H,2-11,14-15H2,1H3
InChI_3D	1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-19,21-23H,2-11,14-15H2,1H3/b13-12+/t16-,17-,18-,19+/m1/s1
AuxInfo	1/0/N:8,10,12,14,13,15,16,11,17,18,9,3,2,19,4,20,6,5,7,1,23,24,22,21/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s1s2;s5;s4s6;;s6;s8;s9;s10;s11;s13;s14;s12;s15;s16;s17;s3s18;d1;s7;s19;s20;s2;s3;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;s22;s23;s24;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-1.6745,2.8406,0;4.3169,6.144,0;-2.3452,3.5823,0;3.8161,5.2785,0;-3.016,4.324,0;-3.6867,5.0657,0;-4.3574,5.8074,0;3.3152,4.413,0;-5.0282,6.5491,0;2.8143,3.5475,0;-5.6989,7.2908,0;2.3134,2.6819,0;.5869,-.8097,0;-2.9071,.2411,0;-6.3696,8.0325,0;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;-2.0453,2.5052,0;-1.3036,3.1759,0;3.8842,6.3945,0;4.7497,5.8936,0;-2.7161,3.2469,0;-1.9744,3.9176,0;3.3833,5.5289,0;4.2488,5.0281,0;-3.3868,3.9886,0;-2.6451,4.6593,0;-4.0575,4.7303,0;-3.3158,5.401,0;-4.7283,5.472,0;-3.9866,6.1427,0;2.8824,4.6634,0;3.7479,4.1625,0;-5.399,6.2137,0;-4.6573,6.8844,0;2.3816,3.7979,0;3.2471,3.297,0;-6.0697,6.9554,0;-5.328,7.6261,0;1.8807,2.9324,0;-3.3114,.5353,0;-6.8585,7.9274,0;3.1785,1.6811,0;
Duplicates	ChEBI192193
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192193.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192193.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192193.sdf