CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31937 (9920)

Formula C₂₃H₃₈O₆

MW 410.55

InChIKey BBRBUTFBTUFFBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.3786

PSA 100.9

MR 114.096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.38358

PM7_Total_Energy_ev -5111.25209

PM7_Electronic_Energy_ev -45874.6447

PM7_Dipole_Debye 3.15027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.064

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 440

PM7_COSMO_Volue_cubic_ang 562

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 10.064

PM7_Energy_Gap_ev 10.492

PM7_Global_Hardness_ev 5.246

PM7_Global_Softness_ev 0.19062142584826536

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.3115

PM7_Electrophilicity_ev 2.2124593976362945

OPENEYE_Name methyl 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S},5~{S})-3-hydroxy-5-methyl-non-1-enyl]-5-oxo-cyclopentyl]-6-oxo-heptanoate

SMILES C1(=O)CC(C(C1CC(=O)CCCCC(=O)OC)C=CC(CC(C)CCCC)O)O

Canonical_SMILES CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)O)C

InChI 1/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3

InChI_3D 1S/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3/b12-11+/t16-,18+,19+,20+,21+/m0/s1

AuxInfo 1/0/N:10,11,12,16,19,17,18,20,14,15,3,2,21,13,6,23,4,22,8,7,9,1,5,25,28,27,24,26,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s1;s1;s2s7;s6s8;;;;s4s7;s4;s5;s10;s14;s15s17;s16;s19;;s3s21;s11s20s21;d1;d4;d5;s9;s22;s5s12;s2;s3;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s28;/rC:;-1.1714,2.2843,0;-2.1491,2.0743,0;1.6891,3.3321,0;-.8065,7.6647,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.8443,7.2662,0;-4.903,3.6286,0;-2.3057,8.5323,0;1.1882,2.4666,0;1.19,4.1986,0;-.3074,6.7982,0;-6.1735,6.5245,0;.6908,5.0651,0;.1917,5.9317,0;-5.5028,5.7828,0;-4.8321,5.0411,0;-3.4906,3.5577,0;-2.8199,2.816,0;-4.1613,4.2994,0;.5869,-.8097,0;2.6891,3.3311,0;-.3057,8.5302,0;-2.9071,.2411,0;-2.0782,3.4867,0;-1.8065,7.6657,0;-1.018,2.7602,0;-2.3026,1.5984,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.4734,7.6015,0;-7.1796,7.637,0;-7.2151,6.9308,0;-5.2384,3.9995,0;-4.5677,3.2578,0;-5.2739,3.2933,0;-2.7389,8.2827,0;-1.8724,8.7818,0;-2.5552,8.9655,0;1.621,2.2161,0;.7555,2.717,0;.7567,3.949,0;1.6232,4.4482,0;.1259,7.0478,0;-.7407,6.5486,0;-5.8027,6.8598,0;-6.5444,6.1891,0;.2576,4.8156,0;1.1241,5.3147,0;.625,6.1812,0;-.2415,5.6821,0;-5.132,6.1181,0;-5.8737,5.4474,0;-4.4612,5.3764,0;-5.2029,4.7057,0;-3.1198,3.893,0;-3.8614,3.2223,0;-3.1907,2.4806,0;-3.7905,4.6347,0;-2.9596,-.2561,0;-2.1832,3.9756,0;

Duplicates ChEBI31937

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31937.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31937.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31937.sdf

Formula	C₂₃H₃₈O₆
MW	410.55
InChIKey	BBRBUTFBTUFFBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.3786
PSA	100.9
MR	114.096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.38358
PM7_Total_Energy_ev	-5111.25209
PM7_Electronic_Energy_ev	-45874.6447
PM7_Dipole_Debye	3.15027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.064
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	440
PM7_COSMO_Volue_cubic_ang	562
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	10.064
PM7_Energy_Gap_ev	10.492
PM7_Global_Hardness_ev	5.246
PM7_Global_Softness_ev	0.19062142584826536
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.3115
PM7_Electrophilicity_ev	2.2124593976362945
OPENEYE_Name	methyl 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S},5~{S})-3-hydroxy-5-methyl-non-1-enyl]-5-oxo-cyclopentyl]-6-oxo-heptanoate
SMILES	C1(=O)CC(C(C1CC(=O)CCCCC(=O)OC)C=CC(CC(C)CCCC)O)O
Canonical_SMILES	CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)O)C
InChI	1/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3
InChI_3D	1S/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3/b12-11+/t16-,18+,19+,20+,21+/m0/s1
AuxInfo	1/0/N:10,11,12,16,19,17,18,20,14,15,3,2,21,13,6,23,4,22,8,7,9,1,5,25,28,27,24,26,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s1;s1;s2s7;s6s8;;;;s4s7;s4;s5;s10;s14;s15s17;s16;s19;;s3s21;s11s20s21;d1;d4;d5;s9;s22;s5s12;s2;s3;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s28;/rC:;-1.1714,2.2843,0;-2.1491,2.0743,0;1.6891,3.3321,0;-.8065,7.6647,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-6.8443,7.2662,0;-4.903,3.6286,0;-2.3057,8.5323,0;1.1882,2.4666,0;1.19,4.1986,0;-.3074,6.7982,0;-6.1735,6.5245,0;.6908,5.0651,0;.1917,5.9317,0;-5.5028,5.7828,0;-4.8321,5.0411,0;-3.4906,3.5577,0;-2.8199,2.816,0;-4.1613,4.2994,0;.5869,-.8097,0;2.6891,3.3311,0;-.3057,8.5302,0;-2.9071,.2411,0;-2.0782,3.4867,0;-1.8065,7.6657,0;-1.018,2.7602,0;-2.3026,1.5984,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.4734,7.6015,0;-7.1796,7.637,0;-7.2151,6.9308,0;-5.2384,3.9995,0;-4.5677,3.2578,0;-5.2739,3.2933,0;-2.7389,8.2827,0;-1.8724,8.7818,0;-2.5552,8.9655,0;1.621,2.2161,0;.7555,2.717,0;.7567,3.949,0;1.6232,4.4482,0;.1259,7.0478,0;-.7407,6.5486,0;-5.8027,6.8598,0;-6.5444,6.1891,0;.2576,4.8156,0;1.1241,5.3147,0;.625,6.1812,0;-.2415,5.6821,0;-5.132,6.1181,0;-5.8737,5.4474,0;-4.4612,5.3764,0;-5.2029,4.7057,0;-3.1198,3.893,0;-3.8614,3.2223,0;-3.1907,2.4806,0;-3.7905,4.6347,0;-2.9596,-.2561,0;-2.1832,3.9756,0;
Duplicates	ChEBI31937
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31937.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31937.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31937.sdf