CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184800 (99495)

Formula C₃₆H₆₁NO₁₆

MW 763.88

InChIKey ADACAMXIRQREOB-LSQCNFAONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 40

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 17

HB_Donor 8

HB_Acceptor 14

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 0.37

logP 3.1325

PSA 291.59

MR 191.31

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -825.90247

PM7_Total_Energy_ev -10161.63296

PM7_Electronic_Energy_ev -121134.85151

PM7_Dipole_Debye 6.88707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.148

PM7_LUMO_Energy_ev 0.445

PM7_COSMO_Area_square_ang 717.17

PM7_COSMO_Volue_cubic_ang 946.62

PM7_Electron_Affinity_ev -0.445

PM7_Ionization_Energy_ev 10.148

PM7_Energy_Gap_ev 10.593

PM7_Global_Hardness_ev 5.2965

PM7_Global_Softness_ev 0.18880392712168412

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.324125

PM7_Electrophilicity_ev 2.2219439488341357

OPENEYE_Name (2~{R})-2-[2-[(1~{S},3~{S},5~{R},10~{S},12~{R},13~{R})-13-acetamido-1-[(1~{R},2~{R})-1-[(3~{R})-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-5,10,12-trihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioic acid

SMILES C(=O)(C)NC(C)C(CC(CCCCC(CC(C)CC(C(C(C)CCCC)OC(=O)CC(C(=O)O)CC(=O)O)OC(=O)CC(C(=O)O)CC(=O)O)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](C[C@@H](CCCC[C@@H](C[C@H]([C@H](NC(=O)C)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C

InChI 1/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)/f/h37,42,44,48,50H

InChI_3D 1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)/t20-,21+,22+,24+,25+,26+,27-,28+,29-,34+/m0/s1

AuxInfo 1/1/N:9,11,10,12,8,17,18,19,20,21,22,23,24,25,13,14,15,16,26,30,29,31,1,27,28,32,33,35,34,2,3,4,5,36,6,7,37,38,49,50,51,39,45,40,46,41,42,43,47,44,48,52,53/E:(42,43)(44,45)(48,49)(50,51)/F:9,11,10,12,8,17,18,19,20,21,22,23,24,25,13,14,15,16,26,30,29,31,1,27,28,32,33,35,34,2,3,4,5,36,6,7,37,38,49,50,51,45,39,46,40,41,42,47,43,48,44,52,53/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;;;;s2;s3;s4;s5;s9;s17;;s19;s18;s19;s20;;;;s6s13s15;s7s14s16;s10s21;s11s24s25;s12;s22s24;s23s26;s25;s26s31;s29s34;s1s31;d1;d2;d3;d4;d5;d6;d7;s2;s3;s6;s7;s32;s33;s35;s4s34;s5s36;s8;s8;s8;s9;s9;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s45;s46;s47;s48;s49;s50;s51;/rC:;-13.8923,3.4019,0;-6.3923,12.9282,0;-11.8923,6.866,0;-8.3923,9.4641,0;-13.7583,5.634,0;-6.5263,10.6962,0;-.5,-.866,0;-14.2224,11.0981,0;-10.2583,9.9641,0;-9.1603,5.866,0;.866,1.2321,0;-13.3923,4.2679,0;-6.8923,12.0622,0;-12.3923,6,0;-7.8923,10.3301,0;-13.3564,10.5981,0;-12.4904,10.0981,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-11.6244,9.5981,0;-6.0622,5.2321,0;-3.4641,3.7321,0;-7.7942,6.232,0;-9.5263,7.232,0;-1.7321,2.7321,0;-12.8923,5.134,0;-7.3923,11.1962,0;-10.7583,9.0981,0;-8.6603,6.732,0;0,1.7321,0;-6.9282,5.732,0;-2.5981,3.2321,0;-10.3923,7.732,0;-.866,2.2321,0;-9.8923,8.5981,0;-.5,.866,0;1,0,0;-13.3923,2.5359,0;-6.8923,13.7942,0;-12.3923,7.732,0;-7.8923,8.5981,0;-14.6244,5.134,0;-5.6603,11.1962,0;-14.8923,3.4019,0;-5.3923,12.9282,0;-13.7583,6.634,0;-6.5263,9.6962,0;-6.4282,6.5981,0;-2.0981,4.0981,0;-.366,3.0981,0;-10.8923,6.866,0;-9.3923,9.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-14.4724,10.6651,0;-13.9724,11.5311,0;-14.6554,11.3481,0;-9.8253,9.7141,0;-10.6913,10.2141,0;-10.0083,10.3971,0;-9.5933,6.116,0;-8.7272,5.616,0;-9.4103,5.433,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-12.9593,4.0179,0;-13.8253,4.5179,0;-7.3253,12.3122,0;-6.4593,11.8122,0;-12.8253,6.25,0;-11.9593,5.75,0;-7.4593,10.0801,0;-8.3253,10.5801,0;-13.1064,11.0311,0;-13.6064,10.1651,0;-12.7404,9.6651,0;-12.2404,10.5311,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-11.8744,9.1651,0;-11.3744,10.0311,0;-5.8122,5.6651,0;-6.3122,4.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-8.0442,5.799,0;-7.5442,6.6651,0;-9.2763,7.6651,0;-9.7763,6.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;-12.4593,4.884,0;-7.8253,11.4462,0;-11.0083,8.6651,0;-8.4103,7.1651,0;.25,2.1651,0;-7.1782,5.299,0;-2.8481,2.799,0;-10.8253,7.982,0;-1.116,1.799,0;-9.4593,8.3481,0;-1,.866,0;-15.1423,2.9689,0;-5.1423,13.3612,0;-14.1913,6.884,0;-6.0933,9.4462,0;-5.9282,6.5981,0;-2.3481,4.5311,0;-.616,3.5311,0;

Duplicates ChEBI184800

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184800.sdf

Formula	C₃₆H₆₁NO₁₆
MW	763.88
InChIKey	ADACAMXIRQREOB-LSQCNFAONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	40
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	17
HB_Donor	8
HB_Acceptor	14
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	0.37
logP	3.1325
PSA	291.59
MR	191.31
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-825.90247
PM7_Total_Energy_ev	-10161.63296
PM7_Electronic_Energy_ev	-121134.85151
PM7_Dipole_Debye	6.88707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.148
PM7_LUMO_Energy_ev	0.445
PM7_COSMO_Area_square_ang	717.17
PM7_COSMO_Volue_cubic_ang	946.62
PM7_Electron_Affinity_ev	-0.445
PM7_Ionization_Energy_ev	10.148
PM7_Energy_Gap_ev	10.593
PM7_Global_Hardness_ev	5.2965
PM7_Global_Softness_ev	0.18880392712168412
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.324125
PM7_Electrophilicity_ev	2.2219439488341357
OPENEYE_Name	(2~{R})-2-[2-[(1~{S},3~{S},5~{R},10~{S},12~{R},13~{R})-13-acetamido-1-[(1~{R},2~{R})-1-[(3~{R})-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-5,10,12-trihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioic acid
SMILES	C(=O)(C)NC(C)C(CC(CCCCC(CC(C)CC(C(C(C)CCCC)OC(=O)CC(C(=O)O)CC(=O)O)OC(=O)CC(C(=O)O)CC(=O)O)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](C[C@@H](CCCC[C@@H](C[C@H]([C@H](NC(=O)C)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
InChI	1/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)/f/h37,42,44,48,50H
InChI_3D	1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)/t20-,21+,22+,24+,25+,26+,27-,28+,29-,34+/m0/s1
AuxInfo	1/1/N:9,11,10,12,8,17,18,19,20,21,22,23,24,25,13,14,15,16,26,30,29,31,1,27,28,32,33,35,34,2,3,4,5,36,6,7,37,38,49,50,51,39,45,40,46,41,42,43,47,44,48,52,53/E:(42,43)(44,45)(48,49)(50,51)/F:9,11,10,12,8,17,18,19,20,21,22,23,24,25,13,14,15,16,26,30,29,31,1,27,28,32,33,35,34,2,3,4,5,36,6,7,37,38,49,50,51,45,39,46,40,41,42,47,43,48,44,52,53/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;;;;s2;s3;s4;s5;s9;s17;;s19;s18;s19;s20;;;;s6s13s15;s7s14s16;s10s21;s11s24s25;s12;s22s24;s23s26;s25;s26s31;s29s34;s1s31;d1;d2;d3;d4;d5;d6;d7;s2;s3;s6;s7;s32;s33;s35;s4s34;s5s36;s8;s8;s8;s9;s9;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s45;s46;s47;s48;s49;s50;s51;/rC:;-13.8923,3.4019,0;-6.3923,12.9282,0;-11.8923,6.866,0;-8.3923,9.4641,0;-13.7583,5.634,0;-6.5263,10.6962,0;-.5,-.866,0;-14.2224,11.0981,0;-10.2583,9.9641,0;-9.1603,5.866,0;.866,1.2321,0;-13.3923,4.2679,0;-6.8923,12.0622,0;-12.3923,6,0;-7.8923,10.3301,0;-13.3564,10.5981,0;-12.4904,10.0981,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-11.6244,9.5981,0;-6.0622,5.2321,0;-3.4641,3.7321,0;-7.7942,6.232,0;-9.5263,7.232,0;-1.7321,2.7321,0;-12.8923,5.134,0;-7.3923,11.1962,0;-10.7583,9.0981,0;-8.6603,6.732,0;0,1.7321,0;-6.9282,5.732,0;-2.5981,3.2321,0;-10.3923,7.732,0;-.866,2.2321,0;-9.8923,8.5981,0;-.5,.866,0;1,0,0;-13.3923,2.5359,0;-6.8923,13.7942,0;-12.3923,7.732,0;-7.8923,8.5981,0;-14.6244,5.134,0;-5.6603,11.1962,0;-14.8923,3.4019,0;-5.3923,12.9282,0;-13.7583,6.634,0;-6.5263,9.6962,0;-6.4282,6.5981,0;-2.0981,4.0981,0;-.366,3.0981,0;-10.8923,6.866,0;-9.3923,9.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-14.4724,10.6651,0;-13.9724,11.5311,0;-14.6554,11.3481,0;-9.8253,9.7141,0;-10.6913,10.2141,0;-10.0083,10.3971,0;-9.5933,6.116,0;-8.7272,5.616,0;-9.4103,5.433,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-12.9593,4.0179,0;-13.8253,4.5179,0;-7.3253,12.3122,0;-6.4593,11.8122,0;-12.8253,6.25,0;-11.9593,5.75,0;-7.4593,10.0801,0;-8.3253,10.5801,0;-13.1064,11.0311,0;-13.6064,10.1651,0;-12.7404,9.6651,0;-12.2404,10.5311,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-11.8744,9.1651,0;-11.3744,10.0311,0;-5.8122,5.6651,0;-6.3122,4.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-8.0442,5.799,0;-7.5442,6.6651,0;-9.2763,7.6651,0;-9.7763,6.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;-12.4593,4.884,0;-7.8253,11.4462,0;-11.0083,8.6651,0;-8.4103,7.1651,0;.25,2.1651,0;-7.1782,5.299,0;-2.8481,2.799,0;-10.8253,7.982,0;-1.116,1.799,0;-9.4593,8.3481,0;-1,.866,0;-15.1423,2.9689,0;-5.1423,13.3612,0;-14.1913,6.884,0;-6.0933,9.4462,0;-5.9282,6.5981,0;-2.3481,4.5311,0;-.616,3.5311,0;
Duplicates	ChEBI184800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184800.sdf