CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101184_s0_t0 (1264)

Formula C₂₉H₃₅N₅O₁₂S

MW 677.68

InChIKey LIJYLBAVYQYJLJ-JJPGIXODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 17

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -0.3

logP 5.0896

PSA 284.75

MR 167.581

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.90547

PM7_Total_Energy_ev -8681.50511

PM7_Electronic_Energy_ev -95554.87778

PM7_Dipole_Debye 6.74429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -2.035

PM7_COSMO_Area_square_ang 555.31

PM7_COSMO_Volue_cubic_ang 794.71

PM7_Electron_Affinity_ev 2.035

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -5.7675

PM7_Electronigativity_ev 5.7675

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 4.4560021768251845

OPENEYE_Name (2~{R})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[[2-[(1~{R})-1-methylbutoxy]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NCC(=O)OC(C)CCC)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES CCC[C@H](OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)NC(=O)OCc1ccccc1)CSc1ccc(cc1[N](=O)O)[N](=O)O)C

InChI 1/C29H35N5O12S/c1-3-7-18(2)46-26(36)15-30-27(37)22(17-47-24-12-10-20(33(41)42)14-23(24)34(43)44)31-25(35)13-11-21(28(38)39)32-29(40)45-16-19-8-5-4-6-9-19/h4-6,8-10,12,14,18,21-22H,3,7,11,13,15-17H2,1-2H3,(H,30,37)(H,31,35)(H,32,40)(H,38,39)/f/h30-32,38H

InChI_3D 1S/C29H37N5O12S/c1-3-7-18(2)46-26(36)15-30-27(37)22(17-47-24-12-10-20(33(41)42)14-23(24)34(43)44)31-25(35)13-11-21(28(38)39)32-29(40)45-16-19-8-5-4-6-9-19/h4-6,8-10,12,14,18,21-22H,3,7,11,13,15-17H2,1-2H3,(H,30,37)(H,31,35)(H,32,40)(H,38,39)(H,41,42)(H,43,44)/t18-,21-,22+/m1/s1

AuxInfo 1/1/N:18,19,23,1,2,3,25,4,5,6,24,7,21,8,22,20,26,29,9,10,28,27,11,12,13,15,14,16,17,30,31,32,33,34,37,39,38,40,44,41,35,42,36,43,46,45,47/E:(5,6)(8,9)(38,39)(41,42)(43,44)/F:18,19,23,1,2,3,25,4,5,6,24,7,21,8,22,20,26,29,9,10,28,27,11,12,13,15,14,16,17,30,31,32,33,34,37,39,38,44,40,41,35,42,36,43,46,45,47/E:(5,6)(8,9)(41,42)(43,44)/CRV:33.5,34.5/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;s9;s13;s15;s18;s21;s23;;s14s26;s16s24;s19s25;s14s22;s13s27;s17s28;s10;s11;s33;s34;d13;d14;d15;d16;d17;d33;d34;s16;s15s29;s17s20;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6355,13.8534,0;.6354,12.8482,0;-1.0995,13.8534,0;0,2.0104,0;-.232,14.3509,0;-1.0996,12.8482,0;-.2321,12.3405,0;1.5,8.6085,0;2.366,9.8405,0;3.2321,12.3405,0;-.866,6.5104,0;.866,4.5104,0;7.0981,13.8405,0;3.0981,13.8405,0;0,3.0104,0;1,7.7425,0;3.2321,11.3405,0;6.0981,13.8405,0;.5,6.8764,0;5.0981,13.8405,0;.634,10.8405,0;1.5,10.3405,0;0,6.0104,0;4.0981,13.8405,0;3.2321,10.3405,0;1,9.4745,0;.866,5.5104,0;-.232,15.3509,0;-1.967,12.3508,0;-1.0981,15.8509,0;-1.97,11.3508,0;2.5,8.6085,0;2.366,8.8405,0;2.366,12.8405,0;-1.7321,6.0104,0;1.7321,4.0104,0;.634,15.8509,0;-2.8316,12.8533,0;-.866,7.5104,0;4.0981,12.8405,0;0,4.0104,0;-.2321,11.3405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0681,14.1041,0;1.0692,12.5995,0;-1.5322,14.1041,0;7.0981,13.3405,0;7.0981,14.3405,0;7.5981,13.8405,0;3.0981,14.3405,0;3.0981,13.3405,0;2.5981,13.8405,0;.5,3.0104,0;-.5,3.0104,0;.567,7.9925,0;1.433,7.4925,0;2.7321,11.3405,0;3.7321,11.3405,0;6.0981,14.3405,0;6.0981,13.3405,0;.067,7.1264,0;.933,6.6264,0;5.0981,14.3405,0;5.0981,13.3405,0;.384,10.4075,0;.884,11.2735,0;1.75,10.7735,0;-.25,5.5774,0;4.0981,14.3405,0;3.6651,10.0905,0;.5,9.4745,0;1.299,5.7604,0;-1.299,7.7604,0;

Duplicates CHEMBL101184_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101184_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101184_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101184_s0_t0.sdf

Formula	C₂₉H₃₅N₅O₁₂S
MW	677.68
InChIKey	LIJYLBAVYQYJLJ-JJPGIXODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	17
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-0.3
logP	5.0896
PSA	284.75
MR	167.581
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.90547
PM7_Total_Energy_ev	-8681.50511
PM7_Electronic_Energy_ev	-95554.87778
PM7_Dipole_Debye	6.74429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-2.035
PM7_COSMO_Area_square_ang	555.31
PM7_COSMO_Volue_cubic_ang	794.71
PM7_Electron_Affinity_ev	2.035
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-5.7675
PM7_Electronigativity_ev	5.7675
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	4.4560021768251845
OPENEYE_Name	(2~{R})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[[2-[(1~{R})-1-methylbutoxy]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NCC(=O)OC(C)CCC)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	CCC[C@H](OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)NC(=O)OCc1ccccc1)CSc1ccc(cc1[N](=O)O)[N](=O)O)C
InChI	1/C29H35N5O12S/c1-3-7-18(2)46-26(36)15-30-27(37)22(17-47-24-12-10-20(33(41)42)14-23(24)34(43)44)31-25(35)13-11-21(28(38)39)32-29(40)45-16-19-8-5-4-6-9-19/h4-6,8-10,12,14,18,21-22H,3,7,11,13,15-17H2,1-2H3,(H,30,37)(H,31,35)(H,32,40)(H,38,39)/f/h30-32,38H
InChI_3D	1S/C29H37N5O12S/c1-3-7-18(2)46-26(36)15-30-27(37)22(17-47-24-12-10-20(33(41)42)14-23(24)34(43)44)31-25(35)13-11-21(28(38)39)32-29(40)45-16-19-8-5-4-6-9-19/h4-6,8-10,12,14,18,21-22H,3,7,11,13,15-17H2,1-2H3,(H,30,37)(H,31,35)(H,32,40)(H,38,39)(H,41,42)(H,43,44)/t18-,21-,22+/m1/s1
AuxInfo	1/1/N:18,19,23,1,2,3,25,4,5,6,24,7,21,8,22,20,26,29,9,10,28,27,11,12,13,15,14,16,17,30,31,32,33,34,37,39,38,40,44,41,35,42,36,43,46,45,47/E:(5,6)(8,9)(38,39)(41,42)(43,44)/F:18,19,23,1,2,3,25,4,5,6,24,7,21,8,22,20,26,29,9,10,28,27,11,12,13,15,14,16,17,30,31,32,33,34,37,39,38,44,40,41,35,42,36,43,46,45,47/E:(5,6)(8,9)(41,42)(43,44)/CRV:33.5,34.5/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;s9;s13;s15;s18;s21;s23;;s14s26;s16s24;s19s25;s14s22;s13s27;s17s28;s10;s11;s33;s34;d13;d14;d15;d16;d17;d33;d34;s16;s15s29;s17s20;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6355,13.8534,0;.6354,12.8482,0;-1.0995,13.8534,0;0,2.0104,0;-.232,14.3509,0;-1.0996,12.8482,0;-.2321,12.3405,0;1.5,8.6085,0;2.366,9.8405,0;3.2321,12.3405,0;-.866,6.5104,0;.866,4.5104,0;7.0981,13.8405,0;3.0981,13.8405,0;0,3.0104,0;1,7.7425,0;3.2321,11.3405,0;6.0981,13.8405,0;.5,6.8764,0;5.0981,13.8405,0;.634,10.8405,0;1.5,10.3405,0;0,6.0104,0;4.0981,13.8405,0;3.2321,10.3405,0;1,9.4745,0;.866,5.5104,0;-.232,15.3509,0;-1.967,12.3508,0;-1.0981,15.8509,0;-1.97,11.3508,0;2.5,8.6085,0;2.366,8.8405,0;2.366,12.8405,0;-1.7321,6.0104,0;1.7321,4.0104,0;.634,15.8509,0;-2.8316,12.8533,0;-.866,7.5104,0;4.0981,12.8405,0;0,4.0104,0;-.2321,11.3405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0681,14.1041,0;1.0692,12.5995,0;-1.5322,14.1041,0;7.0981,13.3405,0;7.0981,14.3405,0;7.5981,13.8405,0;3.0981,14.3405,0;3.0981,13.3405,0;2.5981,13.8405,0;.5,3.0104,0;-.5,3.0104,0;.567,7.9925,0;1.433,7.4925,0;2.7321,11.3405,0;3.7321,11.3405,0;6.0981,14.3405,0;6.0981,13.3405,0;.067,7.1264,0;.933,6.6264,0;5.0981,14.3405,0;5.0981,13.3405,0;.384,10.4075,0;.884,11.2735,0;1.75,10.7735,0;-.25,5.5774,0;4.0981,14.3405,0;3.6651,10.0905,0;.5,9.4745,0;1.299,5.7604,0;-1.299,7.7604,0;
Duplicates	CHEMBL101184_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101184_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101184_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101184_s0_t0.sdf