CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181007_s0 (96728)

Formula C₃₀H₅₃NO₁₀

MW 587.75

InChIKey CYKDMNNWBMLNSF-BZBOGFSSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 30

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 11

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.16

logP 4.2534

PSA 187.53

MR 156.678

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.45724

PM7_Total_Energy_ev -7543.50759

PM7_Electronic_Energy_ev -74518.38027

PM7_Dipole_Debye 3.86286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev 0.466

PM7_COSMO_Area_square_ang 649.81

PM7_COSMO_Volue_cubic_ang 790.28

PM7_Electron_Affinity_ev -0.466

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 10.246

PM7_Global_Hardness_ev 5.123

PM7_Global_Softness_ev 0.19519812609798945

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.28075

PM7_Electrophilicity_ev 2.1166942221354677

OPENEYE_Name (2~{R})-2-[2-[(1~{S},3~{R},10~{R},12~{R},13~{S})-13-acetamido-10,12-dihydroxy-3-methyl-1-[(2~{R})-2-methylhexanoyl]tetradecoxy]-2-oxo-ethyl]butanedioic acid

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

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

InChI 1/C30H53NO10/c1-6-7-13-20(3)29(38)26(41-28(37)17-23(30(39)40)16-27(35)36)15-19(2)12-10-8-9-11-14-24(33)18-25(34)21(4)31-22(5)32/h19-21,23-26,33-34H,6-18H2,1-5H3,(H,31,32)(H,35,36)(H,39,40)/f/h31,35,39H

InChI_3D 1S/C30H53NO10/c1-6-7-13-20(3)29(38)26(41-28(37)17-23(30(39)40)16-27(35)36)15-19(2)12-10-8-9-11-14-24(33)18-25(34)21(4)31-22(5)32/h19-21,23-26,33-34H,6-18H2,1-5H3,(H,31,32)(H,35,36)(H,39,40)/t19-,20-,21+,23-,24-,25-,26+/m1/s1

AuxInfo 1/1/N:7,9,8,10,6,13,14,15,16,17,18,20,19,21,22,11,12,23,27,24,28,2,26,29,30,25,3,4,1,5,31,33,39,40,34,37,35,32,36,38,41/E:(35,36)(39,40)/F:7,9,8,10,6,13,14,15,16,17,18,20,19,21,22,11,12,23,27,24,28,2,26,29,30,25,3,4,1,5,31,33,39,40,37,34,35,32,38,36,41/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;;;;s3;s4;s7;s13;;s15;s15;s16;s14;s17;s18;;;s1s8s19;s1s22;s5s11s12;s9s20s22;s10;s21s23;s23s28;s2s28;d1;d2;d3;d4;d5;s3;s5;s29;s30;s4s25;s6;s6;s6;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;s25;s26;s27;s28;s29;s30;s31;s37;s38;s39;s40;/rC:;-5.634,12.7583,0;4.6962,2.866,0;1.2321,.866,0;3.4641,1,0;-4.7679,13.2583,0;-2.5,-4.3301,0;.366,-1.366,0;-2.366,2.0981,0;-7,12.1244,0;3.8301,2.366,0;2.0981,1.366,0;-2,-3.4641,0;-1.5,-2.5981,0;-3,5.1962,0;-3.5,6.0622,0;-2.5,4.3301,0;-4,6.9282,0;-1,-1.7321,0;-2,3.4641,0;-4.5,7.7942,0;-1,1.7321,0;-5.5,9.5263,0;-.5,-.866,0;-.5,.866,0;2.9641,1.866,0;-1.5,2.5981,0;-6.5,11.2583,0;-5,8.6603,0;-6,10.3923,0;-5.634,11.7583,0;1,0,0;-6.5,13.2583,0;4.6962,3.866,0;1.2321,-.134,0;4.4641,1,0;5.5622,2.366,0;2.9641,.134,0;-5.866,8.1603,0;-6.866,9.8923,0;.366,1.366,0;-5.0179,13.6913,0;-4.5179,12.8253,0;-4.3349,13.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;3.5801,2.799,0;4.0801,1.933,0;2.3481,.933,0;1.8481,1.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-.933,-.616,0;-.933,.616,0;2.7141,2.299,0;-1.067,2.8481,0;-6.933,11.0083,0;-4.567,8.9103,0;-5.567,10.6423,0;-5.201,11.5083,0;5.9952,2.616,0;3.2141,-.299,0;-5.866,7.6603,0;-6.866,9.3923,0;

Duplicates ChEBI181007_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181007_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181007_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181007_s0.sdf

Formula	C₃₀H₅₃NO₁₀
MW	587.75
InChIKey	CYKDMNNWBMLNSF-BZBOGFSSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	30
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	11
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.16
logP	4.2534
PSA	187.53
MR	156.678
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.45724
PM7_Total_Energy_ev	-7543.50759
PM7_Electronic_Energy_ev	-74518.38027
PM7_Dipole_Debye	3.86286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	0.466
PM7_COSMO_Area_square_ang	649.81
PM7_COSMO_Volue_cubic_ang	790.28
PM7_Electron_Affinity_ev	-0.466
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	10.246
PM7_Global_Hardness_ev	5.123
PM7_Global_Softness_ev	0.19519812609798945
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.28075
PM7_Electrophilicity_ev	2.1166942221354677
OPENEYE_Name	(2~{R})-2-[2-[(1~{S},3~{R},10~{R},12~{R},13~{S})-13-acetamido-10,12-dihydroxy-3-methyl-1-[(2~{R})-2-methylhexanoyl]tetradecoxy]-2-oxo-ethyl]butanedioic acid
SMILES	C(=O)(C(C)CCCC)C(CC(C)CCCCCCC(CC(C(C)NC(=O)C)O)O)OC(=O)CC(C(=O)O)CC(=O)O
Canonical_SMILES	CCCC[C@H](C(=O)[C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@H](C[C@H]([C@@H](NC(=O)C)C)O)O)C)C
InChI	1/C30H53NO10/c1-6-7-13-20(3)29(38)26(41-28(37)17-23(30(39)40)16-27(35)36)15-19(2)12-10-8-9-11-14-24(33)18-25(34)21(4)31-22(5)32/h19-21,23-26,33-34H,6-18H2,1-5H3,(H,31,32)(H,35,36)(H,39,40)/f/h31,35,39H
InChI_3D	1S/C30H53NO10/c1-6-7-13-20(3)29(38)26(41-28(37)17-23(30(39)40)16-27(35)36)15-19(2)12-10-8-9-11-14-24(33)18-25(34)21(4)31-22(5)32/h19-21,23-26,33-34H,6-18H2,1-5H3,(H,31,32)(H,35,36)(H,39,40)/t19-,20-,21+,23-,24-,25-,26+/m1/s1
AuxInfo	1/1/N:7,9,8,10,6,13,14,15,16,17,18,20,19,21,22,11,12,23,27,24,28,2,26,29,30,25,3,4,1,5,31,33,39,40,34,37,35,32,36,38,41/E:(35,36)(39,40)/F:7,9,8,10,6,13,14,15,16,17,18,20,19,21,22,11,12,23,27,24,28,2,26,29,30,25,3,4,1,5,31,33,39,40,37,34,35,32,38,36,41/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;;;;s3;s4;s7;s13;;s15;s15;s16;s14;s17;s18;;;s1s8s19;s1s22;s5s11s12;s9s20s22;s10;s21s23;s23s28;s2s28;d1;d2;d3;d4;d5;s3;s5;s29;s30;s4s25;s6;s6;s6;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;s25;s26;s27;s28;s29;s30;s31;s37;s38;s39;s40;/rC:;-5.634,12.7583,0;4.6962,2.866,0;1.2321,.866,0;3.4641,1,0;-4.7679,13.2583,0;-2.5,-4.3301,0;.366,-1.366,0;-2.366,2.0981,0;-7,12.1244,0;3.8301,2.366,0;2.0981,1.366,0;-2,-3.4641,0;-1.5,-2.5981,0;-3,5.1962,0;-3.5,6.0622,0;-2.5,4.3301,0;-4,6.9282,0;-1,-1.7321,0;-2,3.4641,0;-4.5,7.7942,0;-1,1.7321,0;-5.5,9.5263,0;-.5,-.866,0;-.5,.866,0;2.9641,1.866,0;-1.5,2.5981,0;-6.5,11.2583,0;-5,8.6603,0;-6,10.3923,0;-5.634,11.7583,0;1,0,0;-6.5,13.2583,0;4.6962,3.866,0;1.2321,-.134,0;4.4641,1,0;5.5622,2.366,0;2.9641,.134,0;-5.866,8.1603,0;-6.866,9.8923,0;.366,1.366,0;-5.0179,13.6913,0;-4.5179,12.8253,0;-4.3349,13.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;3.5801,2.799,0;4.0801,1.933,0;2.3481,.933,0;1.8481,1.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-.933,-.616,0;-.933,.616,0;2.7141,2.299,0;-1.067,2.8481,0;-6.933,11.0083,0;-4.567,8.9103,0;-5.567,10.6423,0;-5.201,11.5083,0;5.9952,2.616,0;3.2141,-.299,0;-5.866,7.6603,0;-6.866,9.3923,0;
Duplicates	ChEBI181007_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181007_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181007_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181007_s0.sdf