CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196999_p7 (2539848)

Formula C₂₃H₃₅N₃O₈

MW 481.54

InChIKey ZBXSBMCHIRXXKX-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.07

logP 0.1315

PSA 189.9

MR 124.53

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.53275

PM7_Total_Energy_ev -6219.99429

PM7_Electronic_Energy_ev -62340.1388

PM7_Dipole_Debye 9.74308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 423.96

PM7_COSMO_Volue_cubic_ang 604.46

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 9.017

PM7_Global_Hardness_ev 4.5085

PM7_Global_Softness_ev 0.22180326050792948

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.127125

PM7_Electrophilicity_ev 2.312623073084174

OPENEYE_Name (5~{R},6~{S})-5-azaniumyl-6-hydroxy-7-[[(1~{S})-1-[[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-7-oxo-heptanoate

SMILES c1cc(ccc1CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CCCC(=O)[O-])[NH3+])O)O

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCCC(=O)O)[NH3+])O)CC(C)C

InChI 1/C23H35N3O8/c1-13(2)11-17(25-22(32)20(30)16(24)5-4-6-19(28)29)21(31)26-18(23(33)34-3)12-14-7-9-15(27)10-8-14/h7-10,13,16-18,20,27,30H,4-6,11-12,24H2,1-3H3,(H,25,32)(H,26,31)(H,28,29)/f/h24-26H

InChI_3D 1S/C23H35N3O8/c1-13(2)11-17(25-22(32)20(30)16(24)5-4-6-19(28)29)21(31)26-18(23(33)34-3)12-14-7-9-15(27)10-8-14/h7-10,13,16-18,20,27,30H,4-6,11-12,24H2,1-3H3,(H,25,32)(H,26,31)(H,28,29)/p+1/t16-,17+,18+,20+/m1/s1

AuxInfo 1/1/N:11,12,13,16,17,15,1,2,3,4,18,14,22,5,6,23,19,21,9,20,7,8,10,24,25,26,31,29,32,33,27,28,30,34/E:(1,2)(7,8)(9,10)(28,29)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;s9;s15;s16;;s7s18;s8;s10s14;s11s12s18;s17s20;s23;s8s19;s7s21;d7;d8;d9;d10;s6;s9;s20;s10s13;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s31;s33;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.366,-1.366,0;-8.366,-.366,0;0,-3,0;-3.5,-4.866,0;-2.5,-5.866,0;1.7321,-3,0;0,-1,0;-7.366,-.366,0;-6.366,-.366,0;-5.366,-.366,0;-2.5,-3.866,0;-2.5,-2.866,0;-3.366,-.366,0;0,-2,0;-2.5,-4.866,0;-4.366,-.366,0;-4.366,.634,0;-2.5,-1.866,0;-1,-2,0;-1,-3.7321,0;-4.2321,-1.866,0;-8.866,.5,0;-.866,-3.5,0;0,3.0104,0;-8.866,-1.2321,0;-2.366,-.366,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-5.366,0;-3.5,-4.366,0;-4,-4.866,0;-2,-5.866,0;-3,-5.866,0;-2.5,-6.366,0;1.4821,-2.567,0;1.9821,-3.433,0;2.1651,-2.75,0;.5,-1,0;-.5,-1,0;-7.366,.134,0;-7.366,-.866,0;-6.366,.134,0;-6.366,-.866,0;-5.366,.134,0;-5.366,-.866,0;-2,-3.866,0;-3,-3.866,0;-3,-2.866,0;-3.366,.134,0;.5,-2,0;-2,-4.866,0;-4.366,-.866,0;-4.866,.634,0;-3.866,.634,0;-2.067,-1.616,0;-1.25,-1.567,0;-.433,3.2604,0;-2.116,.067,0;-4.366,1.134,0;

Duplicates CHEMBL5196999_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196999_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196999_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196999_p7.sdf

Formula	C₂₃H₃₅N₃O₈
MW	481.54
InChIKey	ZBXSBMCHIRXXKX-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.07
logP	0.1315
PSA	189.9
MR	124.53
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.53275
PM7_Total_Energy_ev	-6219.99429
PM7_Electronic_Energy_ev	-62340.1388
PM7_Dipole_Debye	9.74308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	423.96
PM7_COSMO_Volue_cubic_ang	604.46
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	9.017
PM7_Global_Hardness_ev	4.5085
PM7_Global_Softness_ev	0.22180326050792948
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.127125
PM7_Electrophilicity_ev	2.312623073084174
OPENEYE_Name	(5~{R},6~{S})-5-azaniumyl-6-hydroxy-7-[[(1~{S})-1-[[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-7-oxo-heptanoate
SMILES	c1cc(ccc1CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CCCC(=O)[O-])[NH3+])O)O
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCCC(=O)O)[NH3+])O)CC(C)C
InChI	1/C23H35N3O8/c1-13(2)11-17(25-22(32)20(30)16(24)5-4-6-19(28)29)21(31)26-18(23(33)34-3)12-14-7-9-15(27)10-8-14/h7-10,13,16-18,20,27,30H,4-6,11-12,24H2,1-3H3,(H,25,32)(H,26,31)(H,28,29)/f/h24-26H
InChI_3D	1S/C23H35N3O8/c1-13(2)11-17(25-22(32)20(30)16(24)5-4-6-19(28)29)21(31)26-18(23(33)34-3)12-14-7-9-15(27)10-8-14/h7-10,13,16-18,20,27,30H,4-6,11-12,24H2,1-3H3,(H,25,32)(H,26,31)(H,28,29)/p+1/t16-,17+,18+,20+/m1/s1
AuxInfo	1/1/N:11,12,13,16,17,15,1,2,3,4,18,14,22,5,6,23,19,21,9,20,7,8,10,24,25,26,31,29,32,33,27,28,30,34/E:(1,2)(7,8)(9,10)(28,29)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;s9;s15;s16;;s7s18;s8;s10s14;s11s12s18;s17s20;s23;s8s19;s7s21;d7;d8;d9;d10;s6;s9;s20;s10s13;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s31;s33;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.366,-1.366,0;-8.366,-.366,0;0,-3,0;-3.5,-4.866,0;-2.5,-5.866,0;1.7321,-3,0;0,-1,0;-7.366,-.366,0;-6.366,-.366,0;-5.366,-.366,0;-2.5,-3.866,0;-2.5,-2.866,0;-3.366,-.366,0;0,-2,0;-2.5,-4.866,0;-4.366,-.366,0;-4.366,.634,0;-2.5,-1.866,0;-1,-2,0;-1,-3.7321,0;-4.2321,-1.866,0;-8.866,.5,0;-.866,-3.5,0;0,3.0104,0;-8.866,-1.2321,0;-2.366,-.366,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-5.366,0;-3.5,-4.366,0;-4,-4.866,0;-2,-5.866,0;-3,-5.866,0;-2.5,-6.366,0;1.4821,-2.567,0;1.9821,-3.433,0;2.1651,-2.75,0;.5,-1,0;-.5,-1,0;-7.366,.134,0;-7.366,-.866,0;-6.366,.134,0;-6.366,-.866,0;-5.366,.134,0;-5.366,-.866,0;-2,-3.866,0;-3,-3.866,0;-3,-2.866,0;-3.366,.134,0;.5,-2,0;-2,-4.866,0;-4.366,-.866,0;-4.866,.634,0;-3.866,.634,0;-2.067,-1.616,0;-1.25,-1.567,0;-.433,3.2604,0;-2.116,.067,0;-4.366,1.134,0;
Duplicates	CHEMBL5196999_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196999_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196999_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196999_p7.sdf