CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190525 (104483)

Formula C₃₄H₆₂N₅O₉

MW 684.89

InChIKey FAXGPCHRFPCXOO-MSMBIRKANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 111

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 30

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.93

logP 3.4217

PSA 223.26

MR 184.656

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.40691

PM7_Total_Energy_ev -8609.39536

PM7_Electronic_Energy_ev -103942.02908

PM7_Dipole_Debye 36.41025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.218

PM7_LUMO_Energy_ev 2.373

PM7_COSMO_Area_square_ang 668.67

PM7_COSMO_Volue_cubic_ang 917.74

PM7_Electron_Affinity_ev -2.373

PM7_Ionization_Energy_ev 5.218

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -1.4225

PM7_Electronigativity_ev 1.4225

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 0.2665664932156501

OPENEYE_Name (3~{S},4~{S})-3-hydroxy-4-[[(2~{S})-2-[[(3~{S},4~{S})-3-hydroxy-6-methyl-4-[[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoate

SMILES C(=O)(CC(C)C)NC(C(=O)NC(C(=O)NC(CC(C)C)C(CC(=O)NC(C(=O)NC(CC(C)C)C(CC(=O)[O-])O)C)O)C(C)C)C(C)C

Canonical_SMILES CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C

InChI 1/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/p-1/fC34H62N5O9/h35-39H/q-1

InChI_3D 1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1

AuxInfo 1/1/N:10,11,12,13,8,9,14,15,16,17,7,21,22,18,19,20,27,28,26,29,30,24,31,32,33,34,1,2,6,23,25,4,5,3,36,38,39,35,37,47,48,41,42,40,46,44,45,43/E:(1,2)(3,4)(5,6)(7,8)(9,10)(44,45)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s1;s2;s6;;;s3;s4s7;s5;s8s9s18;s10s11s21;s12s13s22;s14s15s23;s16s17s25;s21;s22;s19s31;s20s32;s1s23;s2s24;s3s25;s4s32;s5s31;s6;d1;d2;d3;d4;d5;d6;s33;s34;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s47;s48;/rC:;-.5981,7.4282,0;-.866,2.2321,0;-1.4641,9.6603,0;-2.0981,3.0981,0;-4.9282,12.6603,0;.268,8.6603,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-4.3301,4.9641,0;-4.6961,6.3301,0;-.4641,12.3923,0;-.8301,13.7583,0;1.366,2.0981,0;1.7321,.7321,0;-3.9641,1.866,0;-3.5981,.5,0;-.5,-.866,0;-1.0981,6.5622,0;-4.0622,12.1603,0;-2.9641,5.3301,0;-1.8301,12.0263,0;0,1.7321,0;-.5981,9.1603,0;-2.5981,2.2321,0;-1,-1.7321,0;-3.8301,5.8301,0;-1.3301,12.8923,0;.866,1.2321,0;-3.0981,1.366,0;-2.0981,4.8301,0;-2.3301,11.1603,0;-1.5981,5.6962,0;-3.1961,11.6603,0;-.5,.866,0;-1.0981,8.2942,0;-1.7321,1.7321,0;-1.4641,10.6603,0;-2.5981,3.9641,0;-4.9282,13.6603,0;1,0,0;.4019,7.4282,0;-.866,3.2321,0;-2.3301,9.1603,0;-1.0981,3.0981,0;-5.7942,12.1603,0;-.732,5.1962,0;-3.6961,10.7942,0;.018,8.2272,0;.518,9.0933,0;.701,8.4103,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.8971,4.7141,0;-4.7631,5.2141,0;-4.5801,4.5311,0;-4.9462,5.8971,0;-5.1292,6.5801,0;-4.4461,6.7631,0;-.7141,11.9593,0;-.2141,12.8253,0;-.0311,12.1423,0;-1.2631,14.0083,0;-.3971,13.5083,0;-.5801,14.1913,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-4.2141,1.433,0;-3.7141,2.299,0;-4.3971,2.116,0;-3.1651,.25,0;-4.0311,.75,0;-3.8481,.067,0;-.933,-.616,0;-.067,-1.116,0;-.6651,6.3122,0;-1.5311,6.8122,0;-4.3122,11.7272,0;-3.8122,12.5933,0;-2.7141,5.7631,0;-3.2141,4.8971,0;-2.2631,12.2763,0;-1.3971,11.7763,0;.25,2.1651,0;-.3481,9.5933,0;-3.0311,2.4821,0;-.567,-1.9821,0;-3.5801,6.2631,0;-1.7631,13.1423,0;.616,.799,0;-2.6651,1.116,0;-1.6651,4.5801,0;-2.5801,10.7272,0;-2.0311,5.9462,0;-2.9461,12.0933,0;-1,.866,0;-1.5981,8.2942,0;-1.7321,1.2321,0;-1.0311,10.9103,0;-3.0981,3.9641,0;-.732,4.6962,0;-4.1961,10.7942,0;

Duplicates ChEBI190525

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190525.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190525.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190525.sdf

Formula	C₃₄H₆₂N₅O₉
MW	684.89
InChIKey	FAXGPCHRFPCXOO-MSMBIRKANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	111
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	30
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.93
logP	3.4217
PSA	223.26
MR	184.656
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.40691
PM7_Total_Energy_ev	-8609.39536
PM7_Electronic_Energy_ev	-103942.02908
PM7_Dipole_Debye	36.41025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.218
PM7_LUMO_Energy_ev	2.373
PM7_COSMO_Area_square_ang	668.67
PM7_COSMO_Volue_cubic_ang	917.74
PM7_Electron_Affinity_ev	-2.373
PM7_Ionization_Energy_ev	5.218
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-1.4225
PM7_Electronigativity_ev	1.4225
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	0.2665664932156501
OPENEYE_Name	(3~{S},4~{S})-3-hydroxy-4-[[(2~{S})-2-[[(3~{S},4~{S})-3-hydroxy-6-methyl-4-[[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoate
SMILES	C(=O)(CC(C)C)NC(C(=O)NC(C(=O)NC(CC(C)C)C(CC(=O)NC(C(=O)NC(CC(C)C)C(CC(=O)[O-])O)C)O)C(C)C)C(C)C
Canonical_SMILES	CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C
InChI	1/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/p-1/fC34H62N5O9/h35-39H/q-1
InChI_3D	1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
AuxInfo	1/1/N:10,11,12,13,8,9,14,15,16,17,7,21,22,18,19,20,27,28,26,29,30,24,31,32,33,34,1,2,6,23,25,4,5,3,36,38,39,35,37,47,48,41,42,40,46,44,45,43/E:(1,2)(3,4)(5,6)(7,8)(9,10)(44,45)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s1;s2;s6;;;s3;s4s7;s5;s8s9s18;s10s11s21;s12s13s22;s14s15s23;s16s17s25;s21;s22;s19s31;s20s32;s1s23;s2s24;s3s25;s4s32;s5s31;s6;d1;d2;d3;d4;d5;d6;s33;s34;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s47;s48;/rC:;-.5981,7.4282,0;-.866,2.2321,0;-1.4641,9.6603,0;-2.0981,3.0981,0;-4.9282,12.6603,0;.268,8.6603,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-4.3301,4.9641,0;-4.6961,6.3301,0;-.4641,12.3923,0;-.8301,13.7583,0;1.366,2.0981,0;1.7321,.7321,0;-3.9641,1.866,0;-3.5981,.5,0;-.5,-.866,0;-1.0981,6.5622,0;-4.0622,12.1603,0;-2.9641,5.3301,0;-1.8301,12.0263,0;0,1.7321,0;-.5981,9.1603,0;-2.5981,2.2321,0;-1,-1.7321,0;-3.8301,5.8301,0;-1.3301,12.8923,0;.866,1.2321,0;-3.0981,1.366,0;-2.0981,4.8301,0;-2.3301,11.1603,0;-1.5981,5.6962,0;-3.1961,11.6603,0;-.5,.866,0;-1.0981,8.2942,0;-1.7321,1.7321,0;-1.4641,10.6603,0;-2.5981,3.9641,0;-4.9282,13.6603,0;1,0,0;.4019,7.4282,0;-.866,3.2321,0;-2.3301,9.1603,0;-1.0981,3.0981,0;-5.7942,12.1603,0;-.732,5.1962,0;-3.6961,10.7942,0;.018,8.2272,0;.518,9.0933,0;.701,8.4103,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.8971,4.7141,0;-4.7631,5.2141,0;-4.5801,4.5311,0;-4.9462,5.8971,0;-5.1292,6.5801,0;-4.4461,6.7631,0;-.7141,11.9593,0;-.2141,12.8253,0;-.0311,12.1423,0;-1.2631,14.0083,0;-.3971,13.5083,0;-.5801,14.1913,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-4.2141,1.433,0;-3.7141,2.299,0;-4.3971,2.116,0;-3.1651,.25,0;-4.0311,.75,0;-3.8481,.067,0;-.933,-.616,0;-.067,-1.116,0;-.6651,6.3122,0;-1.5311,6.8122,0;-4.3122,11.7272,0;-3.8122,12.5933,0;-2.7141,5.7631,0;-3.2141,4.8971,0;-2.2631,12.2763,0;-1.3971,11.7763,0;.25,2.1651,0;-.3481,9.5933,0;-3.0311,2.4821,0;-.567,-1.9821,0;-3.5801,6.2631,0;-1.7631,13.1423,0;.616,.799,0;-2.6651,1.116,0;-1.6651,4.5801,0;-2.5801,10.7272,0;-2.0311,5.9462,0;-2.9461,12.0933,0;-1,.866,0;-1.5981,8.2942,0;-1.7321,1.2321,0;-1.0311,10.9103,0;-3.0981,3.9641,0;-.732,4.6962,0;-4.1961,10.7942,0;
Duplicates	ChEBI190525
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190525.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190525.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190525.sdf