CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189400 (103637)

Formula C₂₆H₄₅NO₇

MW 483.64

InChIKey XZDDLHQSVWZOPD-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 79

Rotat_Bonds 19

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 4.5222

PSA 110.21

MR 136.335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.24586

PM7_Total_Energy_ev -6056.99501

PM7_Electronic_Energy_ev -61523.56264

PM7_Dipole_Debye 3.95629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev 0.761

PM7_COSMO_Area_square_ang 506.68

PM7_COSMO_Volue_cubic_ang 659.78

PM7_Electron_Affinity_ev -0.761

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 9.895

PM7_Global_Hardness_ev 4.9475

PM7_Global_Softness_ev 0.20212228398180898

PM7_Chemical_Potential_ev -4.1865

PM7_Electronigativity_ev 4.1865

PM7_Back_Donation_Energy_ev -1.236875

PM7_Electrophilicity_ev 1.7712766296109146

OPENEYE_Name (2~{S})-3-methyl-2-[(2~{R})-3-methyl-2-[(2~{S})-1-[(2~{S})-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxy-butanoyl]oxy-butanoic acid

SMILES C(=O)(C1CCCN1C(=O)C(C)CCCCCCCC)OC(C(=O)OC(C(=O)O)C(C)C)C(C)C

Canonical_SMILES CCCCCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)O)C(C)C)C(C)C)C

InChI 1/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30)/f/h29H

InChI_3D 1S/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30)/t19-,20-,21-,22+/m0/s1

AuxInfo 1/1/N:9,11,12,13,14,10,15,16,17,18,19,20,5,21,6,7,25,26,22,8,23,24,2,3,1,4,27,29,30,32,28,31,34,33/E:(2,3)(4,5)(29,30)/F:9,11,12,13,14,10,15,16,17,18,19,20,5,21,6,7,25,26,22,8,23,24,2,3,1,4,27,29,32,30,28,31,34,33/E:(2,3)(4,5)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;;;;;;;s9;s15;s16;s17;s18;s19;s20;s2s10s21;s3;s4;s11s12s23;s13s14s24;s2s7s8;d1;d2;d3;d4;s3;s1s24;s4s23;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s32;/rC:2.1899,2.4664,0;.4993,2.5426,0;3.1859,-1.2667,0;2.8224,1.0997,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.3018,7.0307,0;.1312,3.9081,0;5.0533,-.0366,0;5.4178,-1.4031,0;5.0546,1.2313,0;5.4221,2.5969,0;-6.435,6.532,0;-5.5683,6.0333,0;-4.7015,5.5347,0;-3.8347,5.036,0;-2.9679,4.5373,0;-2.1011,4.0386,0;-1.2343,3.54,0;-.3675,3.0413,0;3.6869,-.4012,0;3.689,1.5988,0;4.5524,-.9021,0;4.5555,2.0979,0;.5008,1.5426,0;1.6908,3.333,0;1.3645,3.0439,0;3.685,-2.1333,0;1.9569,1.6006,0;2.1859,-1.2656,0;3.1899,2.4653,0;2.8214,.0997,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-7.0525,7.4641,0;-7.5512,6.5973,0;-7.7352,7.28,0;-.3022,4.1574,0;.5646,3.6587,0;.3805,4.3415,0;4.6205,.2138,0;5.486,-.2871,0;5.3037,.3961,0;5.6683,-.9703,0;5.1674,-1.8358,0;5.8506,-1.6535,0;4.6213,.9818,0;5.4879,1.4809,0;5.3042,.798,0;5.6716,2.1637,0;5.1726,3.0302,0;5.8554,2.8465,0;-6.6844,6.0986,0;-6.1857,6.9654,0;-5.8176,5.5999,0;-5.3189,6.4667,0;-4.9508,5.1013,0;-4.4521,5.968,0;-4.084,4.6026,0;-3.5853,5.4694,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.985,3.9733,0;-1.4836,3.1066,0;-.6169,2.6079,0;3.9373,.0315,0;3.9385,1.1655,0;4.3019,-1.3349,0;4.306,2.5311,0;1.9364,-.8324,0;

Duplicates ChEBI189400

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189400.sdf

Formula	C₂₆H₄₅NO₇
MW	483.64
InChIKey	XZDDLHQSVWZOPD-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	79
Rotat_Bonds	19
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	4.5222
PSA	110.21
MR	136.335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.24586
PM7_Total_Energy_ev	-6056.99501
PM7_Electronic_Energy_ev	-61523.56264
PM7_Dipole_Debye	3.95629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	0.761
PM7_COSMO_Area_square_ang	506.68
PM7_COSMO_Volue_cubic_ang	659.78
PM7_Electron_Affinity_ev	-0.761
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	9.895
PM7_Global_Hardness_ev	4.9475
PM7_Global_Softness_ev	0.20212228398180898
PM7_Chemical_Potential_ev	-4.1865
PM7_Electronigativity_ev	4.1865
PM7_Back_Donation_Energy_ev	-1.236875
PM7_Electrophilicity_ev	1.7712766296109146
OPENEYE_Name	(2~{S})-3-methyl-2-[(2~{R})-3-methyl-2-[(2~{S})-1-[(2~{S})-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxy-butanoyl]oxy-butanoic acid
SMILES	C(=O)(C1CCCN1C(=O)C(C)CCCCCCCC)OC(C(=O)OC(C(=O)O)C(C)C)C(C)C
Canonical_SMILES	CCCCCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)O)C(C)C)C(C)C)C
InChI	1/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30)/f/h29H
InChI_3D	1S/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30)/t19-,20-,21-,22+/m0/s1
AuxInfo	1/1/N:9,11,12,13,14,10,15,16,17,18,19,20,5,21,6,7,25,26,22,8,23,24,2,3,1,4,27,29,30,32,28,31,34,33/E:(2,3)(4,5)(29,30)/F:9,11,12,13,14,10,15,16,17,18,19,20,5,21,6,7,25,26,22,8,23,24,2,3,1,4,27,29,32,30,28,31,34,33/E:(2,3)(4,5)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;;;;;;;s9;s15;s16;s17;s18;s19;s20;s2s10s21;s3;s4;s11s12s23;s13s14s24;s2s7s8;d1;d2;d3;d4;s3;s1s24;s4s23;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s32;/rC:2.1899,2.4664,0;.4993,2.5426,0;3.1859,-1.2667,0;2.8224,1.0997,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.3018,7.0307,0;.1312,3.9081,0;5.0533,-.0366,0;5.4178,-1.4031,0;5.0546,1.2313,0;5.4221,2.5969,0;-6.435,6.532,0;-5.5683,6.0333,0;-4.7015,5.5347,0;-3.8347,5.036,0;-2.9679,4.5373,0;-2.1011,4.0386,0;-1.2343,3.54,0;-.3675,3.0413,0;3.6869,-.4012,0;3.689,1.5988,0;4.5524,-.9021,0;4.5555,2.0979,0;.5008,1.5426,0;1.6908,3.333,0;1.3645,3.0439,0;3.685,-2.1333,0;1.9569,1.6006,0;2.1859,-1.2656,0;3.1899,2.4653,0;2.8214,.0997,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-7.0525,7.4641,0;-7.5512,6.5973,0;-7.7352,7.28,0;-.3022,4.1574,0;.5646,3.6587,0;.3805,4.3415,0;4.6205,.2138,0;5.486,-.2871,0;5.3037,.3961,0;5.6683,-.9703,0;5.1674,-1.8358,0;5.8506,-1.6535,0;4.6213,.9818,0;5.4879,1.4809,0;5.3042,.798,0;5.6716,2.1637,0;5.1726,3.0302,0;5.8554,2.8465,0;-6.6844,6.0986,0;-6.1857,6.9654,0;-5.8176,5.5999,0;-5.3189,6.4667,0;-4.9508,5.1013,0;-4.4521,5.968,0;-4.084,4.6026,0;-3.5853,5.4694,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.985,3.9733,0;-1.4836,3.1066,0;-.6169,2.6079,0;3.9373,.0315,0;3.9385,1.1655,0;4.3019,-1.3349,0;4.306,2.5311,0;1.9364,-.8324,0;
Duplicates	ChEBI189400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189400.sdf