CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38225_p0 (12286)

Formula C₃₄H₅₉NO₁₄

MW 705.84

InChIKey UXDPXZQHTDAXOZ-GNHAMJSCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 37

Unbranched_Chain 6

Chiral_Centers 9

ONatoms 15

HB_Donor 7

HB_Acceptor 12

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.6

logP 4.2937

PSA 268.28

MR 180.24

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -730.82979

PM7_Total_Energy_ev -9297.92769

PM7_Electronic_Energy_ev -104410.61665

PM7_Dipole_Debye 6.04137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev 0.281

PM7_COSMO_Area_square_ang 696.33

PM7_COSMO_Volue_cubic_ang 892.02

PM7_Electron_Affinity_ev -0.281

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 10.002

PM7_Global_Hardness_ev 5.001

PM7_Global_Softness_ev 0.19996000799840033

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.25025

PM7_Electrophilicity_ev 2.227394521095781

OPENEYE_Name (2~{R})-2-[2-[(1~{S},3~{S},10~{R},12~{S},13~{S})-13-amino-1-[(1~{R},2~{R})-1-[(3~{R})-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-10,12-dihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioic acid

SMILES C(=O)(CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(CC(C(C)N)O)O)C(C(C)CCCC)OC(=O)CC(C(=O)O)CC(=O)O)O

Canonical_SMILES CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@H](CCCCCC[C@H](C[C@@H]([C@@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C

InChI 1/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/f/h38,40,44,46H

InChI_3D 1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1

AuxInfo 1/1/N:7,8,9,10,15,16,17,18,19,20,22,21,23,24,11,12,13,14,25,28,29,30,26,27,31,33,32,1,2,3,4,34,5,6,35,46,47,36,42,37,43,38,39,40,44,41,45,48,49/E:(38,39)(40,41)(44,45)(46,47)/F:7,8,9,10,15,16,17,18,19,20,22,21,23,24,11,12,13,14,25,28,29,30,26,27,31,33,32,1,2,3,4,34,5,6,35,46,47,42,36,43,37,38,39,44,40,45,41,48,49/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s3;s4;s7;s15;;s17;s17;s18;s16;s19;s20;;;s5s11s13;s6s12s14;s8s22s24;s9s21;s10;s23s25;s24;s25s30;s29s32;s30;d1;d2;d3;d4;d5;d6;s1;s2;s5;s6;s31;s33;s3s32;s4s34;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s42;s43;s44;s45;s46;s47;/rC:;4.0622,-7.6962,0;-2,-3.4641,0;.5981,-5.6962,0;-1.866,-1.2321,0;2.8301,-5.8301,0;-3.634,-10.0263,0;-4.2321,-5.0622,0;-.768,-7.0622,0;-13.2583,1.3038,0;-.5,-.866,0;3.1962,-7.1962,0;-1.5,-2.5981,0;1.4641,-6.1962,0;-3.134,-9.1603,0;-2.634,-8.2942,0;-6.3301,-2.6962,0;-7.1962,-2.1962,0;-5.4641,-3.1962,0;-8.0622,-1.6962,0;-2.134,-7.4282,0;-4.5981,-3.6962,0;-8.9282,-1.1962,0;-2.866,-4.6962,0;-10.6603,-.1962,0;-1,-1.7321,0;2.3301,-6.6962,0;-3.7321,-4.1962,0;-1.634,-6.5622,0;-12.3923,.8038,0;-9.7942,-.6962,0;-2,-5.1962,0;-11.5263,.3038,0;-1.134,-5.6962,0;-11.8923,1.6699,0;1,0,0;4.0622,-8.6962,0;-3,-3.4641,0;.5981,-4.6962,0;-1.866,-.2321,0;3.8301,-5.8301,0;-.5,.866,0;4.9282,-7.1962,0;-2.7321,-1.7321,0;2.3301,-4.9641,0;-10.2942,-1.5622,0;-12.0263,-.5622,0;-1.5,-4.3301,0;-.2679,-6.1962,0;-3.201,-10.2763,0;-4.067,-9.7763,0;-3.884,-10.4593,0;-4.6651,-4.8122,0;-3.799,-5.3122,0;-4.4821,-5.4952,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.3349,-7.3122,0;-13.5083,.8708,0;-13.0083,1.7369,0;-13.6913,1.5538,0;-.067,-1.116,0;-.933,-.616,0;2.9462,-7.6292,0;3.4462,-6.7631,0;-1.933,-2.3481,0;-1.067,-2.8481,0;1.7141,-5.7631,0;1.2141,-6.6292,0;-3.567,-8.9103,0;-2.701,-9.4103,0;-3.067,-8.0442,0;-2.201,-8.5442,0;-6.0801,-2.2631,0;-6.5801,-3.1292,0;-7.4462,-2.6292,0;-6.9462,-1.7631,0;-5.2141,-2.7631,0;-5.7141,-3.6292,0;-8.3122,-2.1292,0;-7.8122,-1.2631,0;-2.567,-7.1782,0;-1.701,-7.6782,0;-4.3481,-3.2631,0;-4.8481,-4.1292,0;-9.1782,-1.6292,0;-8.6782,-.7631,0;-2.616,-4.2631,0;-3.116,-5.1292,0;-10.9103,-.6292,0;-10.4103,.2369,0;-.567,-1.9821,0;2.0801,-7.1292,0;-3.4821,-3.7631,0;-2.067,-6.3122,0;-12.6423,.3708,0;-9.5442,-.2631,0;-2.25,-5.6292,0;-11.2763,.7369,0;-.884,-5.2631,0;-12.1423,2.1029,0;-11.3923,1.6699,0;-.25,1.299,0;5.3612,-7.4462,0;-3.1651,-1.4821,0;2.5801,-4.5311,0;-10.0442,-1.9952,0;-11.7763,-.9952,0;

Duplicates ChEBI38225_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38225_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38225_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38225_p0.sdf

Formula	C₃₄H₅₉NO₁₄
MW	705.84
InChIKey	UXDPXZQHTDAXOZ-GNHAMJSCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	37
Unbranched_Chain	6
Chiral_Centers	9
ONatoms	15
HB_Donor	7
HB_Acceptor	12
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.6
logP	4.2937
PSA	268.28
MR	180.24
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-730.82979
PM7_Total_Energy_ev	-9297.92769
PM7_Electronic_Energy_ev	-104410.61665
PM7_Dipole_Debye	6.04137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	0.281
PM7_COSMO_Area_square_ang	696.33
PM7_COSMO_Volue_cubic_ang	892.02
PM7_Electron_Affinity_ev	-0.281
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	10.002
PM7_Global_Hardness_ev	5.001
PM7_Global_Softness_ev	0.19996000799840033
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.25025
PM7_Electrophilicity_ev	2.227394521095781
OPENEYE_Name	(2~{R})-2-[2-[(1~{S},3~{S},10~{R},12~{S},13~{S})-13-amino-1-[(1~{R},2~{R})-1-[(3~{R})-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-10,12-dihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioic acid
SMILES	C(=O)(CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(CC(C(C)N)O)O)C(C(C)CCCC)OC(=O)CC(C(=O)O)CC(=O)O)O
Canonical_SMILES	CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@H](CCCCCC[C@H](C[C@@H]([C@@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
InChI	1/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/f/h38,40,44,46H
InChI_3D	1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1
AuxInfo	1/1/N:7,8,9,10,15,16,17,18,19,20,22,21,23,24,11,12,13,14,25,28,29,30,26,27,31,33,32,1,2,3,4,34,5,6,35,46,47,36,42,37,43,38,39,40,44,41,45,48,49/E:(38,39)(40,41)(44,45)(46,47)/F:7,8,9,10,15,16,17,18,19,20,22,21,23,24,11,12,13,14,25,28,29,30,26,27,31,33,32,1,2,3,4,34,5,6,35,46,47,42,36,43,37,38,39,44,40,45,41,48,49/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s3;s4;s7;s15;;s17;s17;s18;s16;s19;s20;;;s5s11s13;s6s12s14;s8s22s24;s9s21;s10;s23s25;s24;s25s30;s29s32;s30;d1;d2;d3;d4;d5;d6;s1;s2;s5;s6;s31;s33;s3s32;s4s34;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s42;s43;s44;s45;s46;s47;/rC:;4.0622,-7.6962,0;-2,-3.4641,0;.5981,-5.6962,0;-1.866,-1.2321,0;2.8301,-5.8301,0;-3.634,-10.0263,0;-4.2321,-5.0622,0;-.768,-7.0622,0;-13.2583,1.3038,0;-.5,-.866,0;3.1962,-7.1962,0;-1.5,-2.5981,0;1.4641,-6.1962,0;-3.134,-9.1603,0;-2.634,-8.2942,0;-6.3301,-2.6962,0;-7.1962,-2.1962,0;-5.4641,-3.1962,0;-8.0622,-1.6962,0;-2.134,-7.4282,0;-4.5981,-3.6962,0;-8.9282,-1.1962,0;-2.866,-4.6962,0;-10.6603,-.1962,0;-1,-1.7321,0;2.3301,-6.6962,0;-3.7321,-4.1962,0;-1.634,-6.5622,0;-12.3923,.8038,0;-9.7942,-.6962,0;-2,-5.1962,0;-11.5263,.3038,0;-1.134,-5.6962,0;-11.8923,1.6699,0;1,0,0;4.0622,-8.6962,0;-3,-3.4641,0;.5981,-4.6962,0;-1.866,-.2321,0;3.8301,-5.8301,0;-.5,.866,0;4.9282,-7.1962,0;-2.7321,-1.7321,0;2.3301,-4.9641,0;-10.2942,-1.5622,0;-12.0263,-.5622,0;-1.5,-4.3301,0;-.2679,-6.1962,0;-3.201,-10.2763,0;-4.067,-9.7763,0;-3.884,-10.4593,0;-4.6651,-4.8122,0;-3.799,-5.3122,0;-4.4821,-5.4952,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.3349,-7.3122,0;-13.5083,.8708,0;-13.0083,1.7369,0;-13.6913,1.5538,0;-.067,-1.116,0;-.933,-.616,0;2.9462,-7.6292,0;3.4462,-6.7631,0;-1.933,-2.3481,0;-1.067,-2.8481,0;1.7141,-5.7631,0;1.2141,-6.6292,0;-3.567,-8.9103,0;-2.701,-9.4103,0;-3.067,-8.0442,0;-2.201,-8.5442,0;-6.0801,-2.2631,0;-6.5801,-3.1292,0;-7.4462,-2.6292,0;-6.9462,-1.7631,0;-5.2141,-2.7631,0;-5.7141,-3.6292,0;-8.3122,-2.1292,0;-7.8122,-1.2631,0;-2.567,-7.1782,0;-1.701,-7.6782,0;-4.3481,-3.2631,0;-4.8481,-4.1292,0;-9.1782,-1.6292,0;-8.6782,-.7631,0;-2.616,-4.2631,0;-3.116,-5.1292,0;-10.9103,-.6292,0;-10.4103,.2369,0;-.567,-1.9821,0;2.0801,-7.1292,0;-3.4821,-3.7631,0;-2.067,-6.3122,0;-12.6423,.3708,0;-9.5442,-.2631,0;-2.25,-5.6292,0;-11.2763,.7369,0;-.884,-5.2631,0;-12.1423,2.1029,0;-11.3923,1.6699,0;-.25,1.299,0;5.3612,-7.4462,0;-3.1651,-1.4821,0;2.5801,-4.5311,0;-10.0442,-1.9952,0;-11.7763,-.9952,0;
Duplicates	ChEBI38225_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38225_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38225_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38225_p0.sdf