CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101195_s0_t0 (1274)

Formula C₃₂H₄₁N₅O₁₂S

MW 719.76

InChIKey FSOHMFCAJUTNFT-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 94

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 17

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 1.37

logP 5.9566

PSA 273.75

MR 181.515

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.36356

PM7_Total_Energy_ev -9131.04906

PM7_Electronic_Energy_ev -104710.45444

PM7_Dipole_Debye 7.86626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev -2.186

PM7_COSMO_Area_square_ang 608.96

PM7_COSMO_Volue_cubic_ang 865.91

PM7_Electron_Affinity_ev 2.186

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -5.876

PM7_Electronigativity_ev 5.876

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 4.678506233062331

OPENEYE_Name [(1~{R})-1-methylpropyl] (2~{S})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[[2-[(1~{R})-1-methylpropoxy]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate

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

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

InChI 1/C32H41N5O12S/c1-5-20(3)48-29(39)17-33-30(40)25(19-50-27-14-12-23(36(43)44)16-26(27)37(45)46)34-28(38)15-13-24(31(41)49-21(4)6-2)35-32(42)47-18-22-10-8-7-9-11-22/h7-12,14,16,20-21,24-25H,5-6,13,15,17-19H2,1-4H3,(H,33,40)(H,34,38)(H,35,42)/f/h33-35H

InChI_3D 1S/C32H43N5O12S/c1-5-20(3)48-29(39)17-33-30(40)25(19-50-27-14-12-23(36(43)44)16-26(27)37(45)46)34-28(38)15-13-24(31(41)49-21(4)6-2)35-32(42)47-18-22-10-8-7-9-11-22/h7-12,14,16,20-21,24-25H,5-6,13,15,17-19H2,1-4H3,(H,33,40)(H,34,38)(H,35,42)(H,43,44)(H,45,46)/t20-,21-,24+,25+/m1/s1

AuxInfo 1/1/N:18,19,20,21,25,26,1,2,3,4,5,6,27,7,23,8,24,22,28,31,32,9,10,30,29,11,12,13,15,14,16,17,33,34,35,36,37,40,42,41,43,44,38,45,39,46,49,47,48,50/E:(8,9)(10,11)(43,44)(45,46)/F:m/E:m/CRV:36.5,37.5/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;;;s9;s13;s15;s18;s19;s23;;s14s28;s16s27;s20s25;s21s26;s14s24;s13s29;s17s30;s10;s11;s36;s37;d13;d14;d15;d16;d17;d36;d37;s15s31;s16s32;s17s22;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.2066,5.2861,0;-7.3361,4.7835,0;-9.0741,3.7835,0;0,2.0104,0;-9.0712,4.7835,0;-8.2036,3.2809,0;-7.3301,3.7783,0;-3.2321,3.4123,0;-3.866,4.7783,0;-5.5981,6.7783,0;-1.2321,6.8764,0;-.866,4.5104,0;-5.4641,10.0104,0;-2.9641,9.6085,0;-6.9641,7.4123,0;-.366,8.1085,0;0,3.0104,0;-2.7321,4.2783,0;-4.7321,6.2783,0;-5.9641,9.1444,0;-2.0981,9.1085,0;-2.2321,5.1444,0;-5.5981,3.7783,0;-4.7321,4.2783,0;-1.7321,6.0104,0;-6.4641,8.2783,0;-1.2321,8.6085,0;-3.866,5.7783,0;-4.2321,3.4123,0;-.866,5.5104,0;-9.9372,5.2835,0;-8.2065,2.2809,0;-10.8032,4.7835,0;-7.342,1.7784,0;-2.7321,2.5463,0;-3,4.2783,0;-6.4641,6.2783,0;-.2321,6.8764,0;-1.7321,4.0104,0;-9.9372,6.2835,0;-9.074,1.7835,0;-5.5981,7.7783,0;-1.7321,7.7425,0;0,4.0104,0;-6.4641,3.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.2073,5.7861,0;-6.9038,5.0348,0;-9.5075,3.5341,0;-5.0311,9.7604,0;-5.8971,10.2604,0;-5.2141,10.4434,0;-3.2141,9.1755,0;-2.7141,10.0415,0;-3.3971,9.8585,0;-6.5311,7.1623,0;-7.3971,7.6623,0;-7.2141,6.9793,0;-.116,8.5415,0;-.616,7.6755,0;.067,7.8585,0;-.5,3.0104,0;.5,3.0104,0;-3.1651,4.5283,0;-2.299,4.0283,0;-4.9821,5.8453,0;-4.4821,6.7114,0;-6.3971,9.3944,0;-5.5311,8.8944,0;-1.8481,9.5415,0;-2.3481,8.6755,0;-2.6651,5.3944,0;-1.799,4.8944,0;-5.3481,3.3453,0;-5.8481,4.2114,0;-4.9821,4.7114,0;-2.1651,6.2604,0;-6.8971,8.5283,0;-.9821,9.0415,0;-3.433,6.0283,0;-4.4821,2.9793,0;-.433,5.7604,0;

Duplicates CHEMBL101195_s0_t0;CHEMBL101195_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101195_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101195_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101195_s0_t0.sdf

Formula	C₃₂H₄₁N₅O₁₂S
MW	719.76
InChIKey	FSOHMFCAJUTNFT-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	94
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	17
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	1.37
logP	5.9566
PSA	273.75
MR	181.515
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.36356
PM7_Total_Energy_ev	-9131.04906
PM7_Electronic_Energy_ev	-104710.45444
PM7_Dipole_Debye	7.86626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	-2.186
PM7_COSMO_Area_square_ang	608.96
PM7_COSMO_Volue_cubic_ang	865.91
PM7_Electron_Affinity_ev	2.186
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-5.876
PM7_Electronigativity_ev	5.876
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	4.678506233062331
OPENEYE_Name	[(1~{R})-1-methylpropyl] (2~{S})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[[2-[(1~{R})-1-methylpropoxy]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)OC(C)CC)CCC(=O)NC(C(=O)NCC(=O)OC(C)CC)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	CC[C@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)O[C@@H](CC)C)CSc1ccc(cc1[N](=O)O)[N](=O)O)C
InChI	1/C32H41N5O12S/c1-5-20(3)48-29(39)17-33-30(40)25(19-50-27-14-12-23(36(43)44)16-26(27)37(45)46)34-28(38)15-13-24(31(41)49-21(4)6-2)35-32(42)47-18-22-10-8-7-9-11-22/h7-12,14,16,20-21,24-25H,5-6,13,15,17-19H2,1-4H3,(H,33,40)(H,34,38)(H,35,42)/f/h33-35H
InChI_3D	1S/C32H43N5O12S/c1-5-20(3)48-29(39)17-33-30(40)25(19-50-27-14-12-23(36(43)44)16-26(27)37(45)46)34-28(38)15-13-24(31(41)49-21(4)6-2)35-32(42)47-18-22-10-8-7-9-11-22/h7-12,14,16,20-21,24-25H,5-6,13,15,17-19H2,1-4H3,(H,33,40)(H,34,38)(H,35,42)(H,43,44)(H,45,46)/t20-,21-,24+,25+/m1/s1
AuxInfo	1/1/N:18,19,20,21,25,26,1,2,3,4,5,6,27,7,23,8,24,22,28,31,32,9,10,30,29,11,12,13,15,14,16,17,33,34,35,36,37,40,42,41,43,44,38,45,39,46,49,47,48,50/E:(8,9)(10,11)(43,44)(45,46)/F:m/E:m/CRV:36.5,37.5/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;;;s9;s13;s15;s18;s19;s23;;s14s28;s16s27;s20s25;s21s26;s14s24;s13s29;s17s30;s10;s11;s36;s37;d13;d14;d15;d16;d17;d36;d37;s15s31;s16s32;s17s22;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.2066,5.2861,0;-7.3361,4.7835,0;-9.0741,3.7835,0;0,2.0104,0;-9.0712,4.7835,0;-8.2036,3.2809,0;-7.3301,3.7783,0;-3.2321,3.4123,0;-3.866,4.7783,0;-5.5981,6.7783,0;-1.2321,6.8764,0;-.866,4.5104,0;-5.4641,10.0104,0;-2.9641,9.6085,0;-6.9641,7.4123,0;-.366,8.1085,0;0,3.0104,0;-2.7321,4.2783,0;-4.7321,6.2783,0;-5.9641,9.1444,0;-2.0981,9.1085,0;-2.2321,5.1444,0;-5.5981,3.7783,0;-4.7321,4.2783,0;-1.7321,6.0104,0;-6.4641,8.2783,0;-1.2321,8.6085,0;-3.866,5.7783,0;-4.2321,3.4123,0;-.866,5.5104,0;-9.9372,5.2835,0;-8.2065,2.2809,0;-10.8032,4.7835,0;-7.342,1.7784,0;-2.7321,2.5463,0;-3,4.2783,0;-6.4641,6.2783,0;-.2321,6.8764,0;-1.7321,4.0104,0;-9.9372,6.2835,0;-9.074,1.7835,0;-5.5981,7.7783,0;-1.7321,7.7425,0;0,4.0104,0;-6.4641,3.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.2073,5.7861,0;-6.9038,5.0348,0;-9.5075,3.5341,0;-5.0311,9.7604,0;-5.8971,10.2604,0;-5.2141,10.4434,0;-3.2141,9.1755,0;-2.7141,10.0415,0;-3.3971,9.8585,0;-6.5311,7.1623,0;-7.3971,7.6623,0;-7.2141,6.9793,0;-.116,8.5415,0;-.616,7.6755,0;.067,7.8585,0;-.5,3.0104,0;.5,3.0104,0;-3.1651,4.5283,0;-2.299,4.0283,0;-4.9821,5.8453,0;-4.4821,6.7114,0;-6.3971,9.3944,0;-5.5311,8.8944,0;-1.8481,9.5415,0;-2.3481,8.6755,0;-2.6651,5.3944,0;-1.799,4.8944,0;-5.3481,3.3453,0;-5.8481,4.2114,0;-4.9821,4.7114,0;-2.1651,6.2604,0;-6.8971,8.5283,0;-.9821,9.0415,0;-3.433,6.0283,0;-4.4821,2.9793,0;-.433,5.7604,0;
Duplicates	CHEMBL101195_s0_t0;CHEMBL101195_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101195_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101195_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101195_s0_t0.sdf