CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189289_s0 (103537)

Formula C₂₄H₃₄N₂O₁₀

MW 510.54

InChIKey ZWWSEVILXVCJCR-KRUXSHSQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.31

logP 2.5399

PSA 188.56

MR 128.965

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.4326

PM7_Total_Energy_ev -6734.02979

PM7_Electronic_Energy_ev -66555.90465

PM7_Dipole_Debye 7.92422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 467.77

PM7_COSMO_Volue_cubic_ang 629.95

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.9592695330559406

OPENEYE_Name (2~{R},3~{R},4~{S})-4-[(2~{S},3~{S})-2-[(3-formamido-2-hydroxy-benzoyl)amino]-3-hydroxy-butanoyl]oxy-2-methyl-3-(4-methylpentanoyloxy)pentanoic acid

SMILES c1cc(c(c(c1)NC=O)O)C(=O)NC(C(=O)OC(C)C(C(C(=O)O)C)OC(=O)CCC(C)C)C(C)O

Canonical_SMILES O=CNc1cccc(c1O)C(=O)N[C@H](C(=O)O[C@H]([C@@H]([C@H](C(=O)O)C)OC(=O)CCC(C)C)C)[C@@H](O)C

InChI 1/C24H34N2O10/c1-12(2)9-10-18(29)36-21(13(3)23(32)33)15(5)35-24(34)19(14(4)28)26-22(31)16-7-6-8-17(20(16)30)25-11-27/h6-8,11-15,19,21,28,30H,9-10H2,1-5H3,(H,25,27)(H,26,31)(H,32,33)/f/h25-26,32H

InChI_3D 1S/C24H34N2O10/c1-12(2)9-10-18(29)36-21(13(3)23(32)33)15(5)35-24(34)19(14(4)28)26-22(31)16-7-6-8-17(20(16)30)25-11-27/h6-8,11-15,19,21,28,30H,9-10H2,1-5H3,(H,25,27)(H,26,31)(H,32,33)/t13-,14+,15+,19+,21-/m1/s1

AuxInfo 1/1/N:13,14,12,15,16,1,2,3,18,17,7,21,19,22,23,4,5,9,20,6,24,8,10,11,25,26,27,34,29,32,28,30,33,31,36,35/E:(1,2)(32,33)/F:13,14,12,15,16,1,2,3,18,17,7,21,19,22,23,4,5,9,20,6,24,8,10,11,25,26,27,34,29,32,28,33,30,31,36,35/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;;;;;;;s9;s17;s10s12;s11;s13s14s18;s15s20;s16;s19s23;s5s7;s8s20;d7;d8;d9;d10;d11;s6;s10;s22;s9s24;s11s23;s1;s2;s3;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;-1.735,2.0001,0;-6.9653,1.3866,0;-7.2028,3.252,0;-3.1029,2.6301,0;-5.8379,3.622,0;-7.5901,-1.7133,0;-8.955,-2.0834,0;-1.6106,5.2326,0;-3.7328,1.2622,0;-7.4627,.5191,0;-7.9601,-.3484,0;-6.3353,2.7545,0;-2.6054,3.4976,0;-8.4576,-1.2159,0;-2.108,4.3651,0;-4.6003,1.7596,0;-5.4678,2.2571,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5966,.4976,0;-2.5995,1.4976,0;-7.4678,2.2512,0;-8.0674,2.7494,0;-2.6003,1.7655,0;0,3.0104,0;-7.2058,4.252,0;-2.9755,4.8625,0;-5.9653,1.3896,0;-4.1029,2.6271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0333,1.7463,0;-5.4041,3.3733,0;-6.2716,3.8707,0;-5.5892,4.0558,0;-7.3414,-1.2796,0;-7.8388,-2.1471,0;-7.1563,-1.962,0;-8.5213,-2.3321,0;-9.3888,-1.8346,0;-9.2038,-2.5171,0;-1.1768,4.9839,0;-2.0443,5.4813,0;-1.3618,5.6663,0;-3.4841,1.6959,0;-3.2991,1.0135,0;-3.9815,.8284,0;-7.029,.2704,0;-7.8965,.7679,0;-7.5264,-.5971,0;-8.3939,-.0996,0;-6.584,2.3208,0;-3.0392,3.7463,0;-8.8913,-.9671,0;-1.6743,4.1164,0;-4.849,1.3259,0;-5.2191,2.6908,0;1.7365,2.5001,0;-1.3057,3.2514,0;.433,3.2604,0;-7.6395,4.5007,0;-2.977,5.3625,0;

Duplicates ChEBI189289_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189289_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189289_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189289_s0.sdf

Formula	C₂₄H₃₄N₂O₁₀
MW	510.54
InChIKey	ZWWSEVILXVCJCR-KRUXSHSQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.31
logP	2.5399
PSA	188.56
MR	128.965
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.4326
PM7_Total_Energy_ev	-6734.02979
PM7_Electronic_Energy_ev	-66555.90465
PM7_Dipole_Debye	7.92422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	467.77
PM7_COSMO_Volue_cubic_ang	629.95
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.9592695330559406
OPENEYE_Name	(2~{R},3~{R},4~{S})-4-[(2~{S},3~{S})-2-[(3-formamido-2-hydroxy-benzoyl)amino]-3-hydroxy-butanoyl]oxy-2-methyl-3-(4-methylpentanoyloxy)pentanoic acid
SMILES	c1cc(c(c(c1)NC=O)O)C(=O)NC(C(=O)OC(C)C(C(C(=O)O)C)OC(=O)CCC(C)C)C(C)O
Canonical_SMILES	O=CNc1cccc(c1O)C(=O)N[C@H](C(=O)O[C@H]([C@@H]([C@H](C(=O)O)C)OC(=O)CCC(C)C)C)[C@@H](O)C
InChI	1/C24H34N2O10/c1-12(2)9-10-18(29)36-21(13(3)23(32)33)15(5)35-24(34)19(14(4)28)26-22(31)16-7-6-8-17(20(16)30)25-11-27/h6-8,11-15,19,21,28,30H,9-10H2,1-5H3,(H,25,27)(H,26,31)(H,32,33)/f/h25-26,32H
InChI_3D	1S/C24H34N2O10/c1-12(2)9-10-18(29)36-21(13(3)23(32)33)15(5)35-24(34)19(14(4)28)26-22(31)16-7-6-8-17(20(16)30)25-11-27/h6-8,11-15,19,21,28,30H,9-10H2,1-5H3,(H,25,27)(H,26,31)(H,32,33)/t13-,14+,15+,19+,21-/m1/s1
AuxInfo	1/1/N:13,14,12,15,16,1,2,3,18,17,7,21,19,22,23,4,5,9,20,6,24,8,10,11,25,26,27,34,29,32,28,30,33,31,36,35/E:(1,2)(32,33)/F:13,14,12,15,16,1,2,3,18,17,7,21,19,22,23,4,5,9,20,6,24,8,10,11,25,26,27,34,29,32,28,33,30,31,36,35/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;;;;;;;s9;s17;s10s12;s11;s13s14s18;s15s20;s16;s19s23;s5s7;s8s20;d7;d8;d9;d10;d11;s6;s10;s22;s9s24;s11s23;s1;s2;s3;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;-1.735,2.0001,0;-6.9653,1.3866,0;-7.2028,3.252,0;-3.1029,2.6301,0;-5.8379,3.622,0;-7.5901,-1.7133,0;-8.955,-2.0834,0;-1.6106,5.2326,0;-3.7328,1.2622,0;-7.4627,.5191,0;-7.9601,-.3484,0;-6.3353,2.7545,0;-2.6054,3.4976,0;-8.4576,-1.2159,0;-2.108,4.3651,0;-4.6003,1.7596,0;-5.4678,2.2571,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5966,.4976,0;-2.5995,1.4976,0;-7.4678,2.2512,0;-8.0674,2.7494,0;-2.6003,1.7655,0;0,3.0104,0;-7.2058,4.252,0;-2.9755,4.8625,0;-5.9653,1.3896,0;-4.1029,2.6271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0333,1.7463,0;-5.4041,3.3733,0;-6.2716,3.8707,0;-5.5892,4.0558,0;-7.3414,-1.2796,0;-7.8388,-2.1471,0;-7.1563,-1.962,0;-8.5213,-2.3321,0;-9.3888,-1.8346,0;-9.2038,-2.5171,0;-1.1768,4.9839,0;-2.0443,5.4813,0;-1.3618,5.6663,0;-3.4841,1.6959,0;-3.2991,1.0135,0;-3.9815,.8284,0;-7.029,.2704,0;-7.8965,.7679,0;-7.5264,-.5971,0;-8.3939,-.0996,0;-6.584,2.3208,0;-3.0392,3.7463,0;-8.8913,-.9671,0;-1.6743,4.1164,0;-4.849,1.3259,0;-5.2191,2.6908,0;1.7365,2.5001,0;-1.3057,3.2514,0;.433,3.2604,0;-7.6395,4.5007,0;-2.977,5.3625,0;
Duplicates	ChEBI189289_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189289_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189289_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189289_s0.sdf