CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101200_s0_t1 (1280)

Formula C₂₇H₃₀N₅O₁₂S

MW 648.62

InChIKey ABPUKJWROIZKFH-LYGGEODNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 76

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 17

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 2.65

logP 4.5266

PSA 277.07

MR 161.128

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.49035

PM7_Total_Energy_ev -8370.2171

PM7_Electronic_Energy_ev -88583.24296

PM7_Dipole_Debye 20.73053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.542

PM7_LUMO_Energy_ev 0.409

PM7_COSMO_Area_square_ang 527.34

PM7_COSMO_Volue_cubic_ang 739.8

PM7_Electron_Affinity_ev -0.409

PM7_Ionization_Energy_ev 5.542

PM7_Energy_Gap_ev 5.951

PM7_Global_Hardness_ev 2.9755

PM7_Global_Softness_ev 0.33607797008906065

PM7_Chemical_Potential_ev -2.5665

PM7_Electronigativity_ev 2.5665

PM7_Back_Donation_Energy_ev -0.743875

PM7_Electrophilicity_ev 1.106859729457234

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

SMILES c1ccc(cc1)COC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NCC(=O)OC(C)C)CSc2ccc(cc2N(=O)=O)N(=O)=O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)OC(C)C)CSc1ccc(cc1N(=O)=O)N(=O)=O)CC[C@H](C(=O)O)NC(=O)OCc1ccccc1

InChI 1/C27H31N5O12S/c1-16(2)44-24(34)13-28-25(35)20(15-45-22-10-8-18(31(39)40)12-21(22)32(41)42)29-23(33)11-9-19(26(36)37)30-27(38)43-14-17-6-4-3-5-7-17/h3-8,10,12,16,19-20H,9,11,13-15H2,1-2H3,(H,28,35)(H,29,33)(H,30,38)(H,36,37)/p-1/fC27H30N5O12S/h28-30H/q-1

InChI_3D 1S/C27H31N5O12S/c1-16(2)44-24(34)13-28-25(35)20(15-45-22-10-8-18(31(39)40)12-21(22)32(41)42)29-23(33)11-9-19(26(36)37)30-27(38)43-14-17-6-4-3-5-7-17/h3-8,10,12,16,19-20H,9,11,13-15H2,1-2H3,(H,28,35)(H,29,33)(H,30,38)(H,36,37)/t19-,20+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,23,7,21,8,22,20,24,27,9,10,26,25,11,12,13,15,14,16,17,28,29,30,31,32,35,37,36,38,42,39,33,40,34,41,44,43,45/E:(1,2)(4,5)(6,7)(36,37)(39,40)(41,42)/F:m/E:m/CRV:31.5,32.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;s9;s13;s15;s21;;s14s24;s16s23;s18s19;s14s22;s13s25;s17s26;s10;s11;d31;d32;d13;d14;d15;d16;d17;d31;d32;s16;s15s27;s17s20;s12s24;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;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.2091,7.0119,0;-7.2039,7.0119,0;-8.2091,5.2769,0;0,2.0104,0;-8.7066,6.1444,0;-7.2039,5.2769,0;-6.6962,6.1444,0;-3.8301,6.3764,0;-4.1962,8.7425,0;-3.6962,11.3405,0;-3.0981,3.6444,0;-.866,4.5104,0;-3.0622,12.7066,0;-1.3301,11.7066,0;0,3.0104,0;-2.9641,5.8764,0;-4.1962,10.4745,0;-2.0981,5.3764,0;-5.1962,7.0104,0;-4.6962,7.8764,0;-2.5981,4.5104,0;-2.1962,12.2066,0;-4.6962,9.6085,0;-3.8301,7.3764,0;-1.7321,4.0104,0;-9.7066,6.1444,0;-6.7064,4.4094,0;-10.2066,5.2783,0;-5.7064,4.4064,0;-4.6962,5.8764,0;-3.1962,8.7425,0;-4.1962,12.2066,0;-2.5981,2.7783,0;-.866,5.5104,0;-10.2066,7.0104,0;-7.209,3.5448,0;-4.0981,3.6444,0;-2.6962,11.3405,0;0,4.0104,0;-5.6962,6.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.4597,7.4445,0;-6.9551,7.4456,0;-8.4597,4.8442,0;-2.8122,13.1396,0;-3.3122,12.2735,0;-3.4952,12.9566,0;-1.5801,11.2735,0;-1.0801,12.1396,0;-.8971,11.4566,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,5.4434,0;-2.7141,6.3094,0;-4.6292,10.7245,0;-3.7631,10.2245,0;-1.8481,5.8094,0;-1.6651,5.1264,0;-4.7631,6.7604,0;-5.6292,7.2604,0;-5.1292,8.1264,0;-3.0311,4.7604,0;-1.9462,12.6396,0;-5.1962,9.6085,0;-3.3971,7.6264,0;-1.7321,3.5104,0;

Duplicates CHEMBL101200_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101200_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101200_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101200_s0_t1.sdf

Formula	C₂₇H₃₀N₅O₁₂S
MW	648.62
InChIKey	ABPUKJWROIZKFH-LYGGEODNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	76
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	17
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	2.65
logP	4.5266
PSA	277.07
MR	161.128
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.49035
PM7_Total_Energy_ev	-8370.2171
PM7_Electronic_Energy_ev	-88583.24296
PM7_Dipole_Debye	20.73053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.542
PM7_LUMO_Energy_ev	0.409
PM7_COSMO_Area_square_ang	527.34
PM7_COSMO_Volue_cubic_ang	739.8
PM7_Electron_Affinity_ev	-0.409
PM7_Ionization_Energy_ev	5.542
PM7_Energy_Gap_ev	5.951
PM7_Global_Hardness_ev	2.9755
PM7_Global_Softness_ev	0.33607797008906065
PM7_Chemical_Potential_ev	-2.5665
PM7_Electronigativity_ev	2.5665
PM7_Back_Donation_Energy_ev	-0.743875
PM7_Electrophilicity_ev	1.106859729457234
OPENEYE_Name	(2~{R})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[(2-isopropoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NCC(=O)OC(C)C)CSc2ccc(cc2N(=O)=O)N(=O)=O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)OC(C)C)CSc1ccc(cc1N(=O)=O)N(=O)=O)CC[C@H](C(=O)O)NC(=O)OCc1ccccc1
InChI	1/C27H31N5O12S/c1-16(2)44-24(34)13-28-25(35)20(15-45-22-10-8-18(31(39)40)12-21(22)32(41)42)29-23(33)11-9-19(26(36)37)30-27(38)43-14-17-6-4-3-5-7-17/h3-8,10,12,16,19-20H,9,11,13-15H2,1-2H3,(H,28,35)(H,29,33)(H,30,38)(H,36,37)/p-1/fC27H30N5O12S/h28-30H/q-1
InChI_3D	1S/C27H31N5O12S/c1-16(2)44-24(34)13-28-25(35)20(15-45-22-10-8-18(31(39)40)12-21(22)32(41)42)29-23(33)11-9-19(26(36)37)30-27(38)43-14-17-6-4-3-5-7-17/h3-8,10,12,16,19-20H,9,11,13-15H2,1-2H3,(H,28,35)(H,29,33)(H,30,38)(H,36,37)/t19-,20+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,23,7,21,8,22,20,24,27,9,10,26,25,11,12,13,15,14,16,17,28,29,30,31,32,35,37,36,38,42,39,33,40,34,41,44,43,45/E:(1,2)(4,5)(6,7)(36,37)(39,40)(41,42)/F:m/E:m/CRV:31.5,32.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;s9;s13;s15;s21;;s14s24;s16s23;s18s19;s14s22;s13s25;s17s26;s10;s11;d31;d32;d13;d14;d15;d16;d17;d31;d32;s16;s15s27;s17s20;s12s24;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;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.2091,7.0119,0;-7.2039,7.0119,0;-8.2091,5.2769,0;0,2.0104,0;-8.7066,6.1444,0;-7.2039,5.2769,0;-6.6962,6.1444,0;-3.8301,6.3764,0;-4.1962,8.7425,0;-3.6962,11.3405,0;-3.0981,3.6444,0;-.866,4.5104,0;-3.0622,12.7066,0;-1.3301,11.7066,0;0,3.0104,0;-2.9641,5.8764,0;-4.1962,10.4745,0;-2.0981,5.3764,0;-5.1962,7.0104,0;-4.6962,7.8764,0;-2.5981,4.5104,0;-2.1962,12.2066,0;-4.6962,9.6085,0;-3.8301,7.3764,0;-1.7321,4.0104,0;-9.7066,6.1444,0;-6.7064,4.4094,0;-10.2066,5.2783,0;-5.7064,4.4064,0;-4.6962,5.8764,0;-3.1962,8.7425,0;-4.1962,12.2066,0;-2.5981,2.7783,0;-.866,5.5104,0;-10.2066,7.0104,0;-7.209,3.5448,0;-4.0981,3.6444,0;-2.6962,11.3405,0;0,4.0104,0;-5.6962,6.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.4597,7.4445,0;-6.9551,7.4456,0;-8.4597,4.8442,0;-2.8122,13.1396,0;-3.3122,12.2735,0;-3.4952,12.9566,0;-1.5801,11.2735,0;-1.0801,12.1396,0;-.8971,11.4566,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,5.4434,0;-2.7141,6.3094,0;-4.6292,10.7245,0;-3.7631,10.2245,0;-1.8481,5.8094,0;-1.6651,5.1264,0;-4.7631,6.7604,0;-5.6292,7.2604,0;-5.1292,8.1264,0;-3.0311,4.7604,0;-1.9462,12.6396,0;-5.1962,9.6085,0;-3.3971,7.6264,0;-1.7321,3.5104,0;
Duplicates	CHEMBL101200_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101200_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101200_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101200_s0_t1.sdf