CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183885_s0 (98633)

Formula C₂₃H₄₀O₆

MW 412.57

InChIKey CQMVTHTYLSWGRI-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.7361

PSA 104.06

MR 115.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.83373

PM7_Total_Energy_ev -5138.30254

PM7_Electronic_Energy_ev -46369.73768

PM7_Dipole_Debye 5.48298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.987

PM7_LUMO_Energy_ev 0.578

PM7_COSMO_Area_square_ang 447.64

PM7_COSMO_Volue_cubic_ang 570.95

PM7_Electron_Affinity_ev -0.578

PM7_Ionization_Energy_ev 9.987

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 2.0948717699952675

OPENEYE_Name (3~{R})-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]-3-methoxy-heptanoic acid

SMILES C1(=O)CC(C(C1CCCCC(CC(=O)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]1CCCC[C@H](CC(=O)O)OC)O)C

InChI 1/C23H40O6/c1-4-5-8-16(2)13-17(24)11-12-20-19(21(25)15-22(20)26)10-7-6-9-18(29-3)14-23(27)28/h11-12,16-20,22,24,26H,4-10,13-15H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H40O6/c1-4-5-8-16(2)13-17(24)11-12-20-19(21(25)15-22(20)26)10-7-6-9-18(29-3)14-23(27)28/h11-12,16-20,22,24,26H,4-10,13-15H2,1-3H3,(H,27,28)/b12-11+/t16-,17+,18+,19+,20+,22+/m0/s1

AuxInfo 1/1/N:9,10,11,14,16,17,15,18,19,13,3,2,20,12,5,22,21,23,6,7,1,8,4,28,24,27,25,26,29/E:(27,28)/F:9,10,11,14,16,17,15,18,19,13,3,2,20,12,5,22,21,23,6,7,1,8,4,28,24,27,26,25,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;;;s4;s6;s9;s13;s14;s15;s16;s17;;s3s20;s10s18s20;s12s19;d1;d4;s4;s8;s21;s11s23;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;/rC:;-1.1714,2.2843,0;-.8645,3.236,0;6.7018,-1.9058,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.7015,5.603,0;-2.135,6.1318,0;5.6926,.7364,0;5.7889,-1.4975,0;1.2246,.5437,0;-4.9598,6.2738,0;2.1374,.1354,0;-4.2181,6.9445,0;3.0503,-.2728,0;-3.5474,6.2028,0;3.9632,-.6811,0;-2.2059,4.7194,0;-1.5352,3.9777,0;-2.8767,5.4611,0;4.8761,-1.0893,0;.5869,-.8097,0;7.5118,-1.3193,0;6.8047,-2.9005,0;-2.9071,.2411,0;-.7935,4.6485,0;5.2843,-.1764,0;-1.6603,2.1793,0;-.3756,3.341,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.0369,5.9739,0;-5.3662,5.2322,0;-6.0724,5.2677,0;-1.7996,5.761,0;-2.4703,6.5027,0;-1.7641,6.4672,0;5.2361,.9406,0;6.149,.5323,0;5.8967,1.1929,0;5.9931,-1.0411,0;5.5848,-1.954,0;1.4287,1.0001,0;1.0205,.0872,0;-4.6245,5.9029,0;-5.2952,6.6446,0;1.9333,-.321,0;2.3416,.5919,0;-4.5535,7.3154,0;-3.8473,7.2799,0;2.8462,-.7293,0;3.2544,.1836,0;-3.1766,6.5382,0;-3.9183,5.8674,0;3.7591,-1.1375,0;4.1673,-.2246,0;-1.8351,5.0548,0;-2.5768,4.384,0;-1.9061,3.6423,0;-3.2475,5.1257,0;4.6719,-1.5457,0;7.2611,-3.1046,0;-3.3114,.5353,0;-.3177,4.495,0;

Duplicates ChEBI183885_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183885_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183885_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183885_s0.sdf

Formula	C₂₃H₄₀O₆
MW	412.57
InChIKey	CQMVTHTYLSWGRI-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.7361
PSA	104.06
MR	115.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.83373
PM7_Total_Energy_ev	-5138.30254
PM7_Electronic_Energy_ev	-46369.73768
PM7_Dipole_Debye	5.48298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.987
PM7_LUMO_Energy_ev	0.578
PM7_COSMO_Area_square_ang	447.64
PM7_COSMO_Volue_cubic_ang	570.95
PM7_Electron_Affinity_ev	-0.578
PM7_Ionization_Energy_ev	9.987
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	2.0948717699952675
OPENEYE_Name	(3~{R})-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]-3-methoxy-heptanoic acid
SMILES	C1(=O)CC(C(C1CCCCC(CC(=O)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]1CCCC[C@H](CC(=O)O)OC)O)C
InChI	1/C23H40O6/c1-4-5-8-16(2)13-17(24)11-12-20-19(21(25)15-22(20)26)10-7-6-9-18(29-3)14-23(27)28/h11-12,16-20,22,24,26H,4-10,13-15H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H40O6/c1-4-5-8-16(2)13-17(24)11-12-20-19(21(25)15-22(20)26)10-7-6-9-18(29-3)14-23(27)28/h11-12,16-20,22,24,26H,4-10,13-15H2,1-3H3,(H,27,28)/b12-11+/t16-,17+,18+,19+,20+,22+/m0/s1
AuxInfo	1/1/N:9,10,11,14,16,17,15,18,19,13,3,2,20,12,5,22,21,23,6,7,1,8,4,28,24,27,25,26,29/E:(27,28)/F:9,10,11,14,16,17,15,18,19,13,3,2,20,12,5,22,21,23,6,7,1,8,4,28,24,27,26,25,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;;;s4;s6;s9;s13;s14;s15;s16;s17;;s3s20;s10s18s20;s12s19;d1;d4;s4;s8;s21;s11s23;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;/rC:;-1.1714,2.2843,0;-.8645,3.236,0;6.7018,-1.9058,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.7015,5.603,0;-2.135,6.1318,0;5.6926,.7364,0;5.7889,-1.4975,0;1.2246,.5437,0;-4.9598,6.2738,0;2.1374,.1354,0;-4.2181,6.9445,0;3.0503,-.2728,0;-3.5474,6.2028,0;3.9632,-.6811,0;-2.2059,4.7194,0;-1.5352,3.9777,0;-2.8767,5.4611,0;4.8761,-1.0893,0;.5869,-.8097,0;7.5118,-1.3193,0;6.8047,-2.9005,0;-2.9071,.2411,0;-.7935,4.6485,0;5.2843,-.1764,0;-1.6603,2.1793,0;-.3756,3.341,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.0369,5.9739,0;-5.3662,5.2322,0;-6.0724,5.2677,0;-1.7996,5.761,0;-2.4703,6.5027,0;-1.7641,6.4672,0;5.2361,.9406,0;6.149,.5323,0;5.8967,1.1929,0;5.9931,-1.0411,0;5.5848,-1.954,0;1.4287,1.0001,0;1.0205,.0872,0;-4.6245,5.9029,0;-5.2952,6.6446,0;1.9333,-.321,0;2.3416,.5919,0;-4.5535,7.3154,0;-3.8473,7.2799,0;2.8462,-.7293,0;3.2544,.1836,0;-3.1766,6.5382,0;-3.9183,5.8674,0;3.7591,-1.1375,0;4.1673,-.2246,0;-1.8351,5.0548,0;-2.5768,4.384,0;-1.9061,3.6423,0;-3.2475,5.1257,0;4.6719,-1.5457,0;7.2611,-3.1046,0;-3.3114,.5353,0;-.3177,4.495,0;
Duplicates	ChEBI183885_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183885_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183885_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183885_s0.sdf