CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185258_t0 (2527021)

Formula C₄₁H₅₁N₇O₈S₂

MW 834.02

InChIKey OBJVNPWHVXWQDQ-BPGVPZAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 115

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.13

logP 7.1053

PSA 252.36

MR 231.093

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.32093

PM7_Total_Energy_ev -9740.94627

PM7_Electronic_Energy_ev -125246.83953

PM7_Dipole_Debye 8.16122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 697.87

PM7_COSMO_Volue_cubic_ang 1020.15

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 3.153733151432469

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[5-[4-(2-morpholinothiazol-4-yl)-2-nitro-phenoxy]pentanoylamino]butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(cc4[N+](=O)[O-])c5csc(n5)N6CCOCC6)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCOc1ccc(cc1[N](=O)O)c1csc(n1)N1CCOCC1

InChI 1/C41H51N7O8S2/c1-25(27-9-11-28(12-10-27)36-26(2)42-24-58-36)43-38(51)33-21-30(49)22-47(33)39(52)37(41(3,4)5)45-35(50)8-6-7-17-56-34-14-13-29(20-32(34)48(53)54)31-23-57-40(44-31)46-15-18-55-19-16-46/h9-14,20,23-25,30,33,37,49H,6-8,15-19,21-22H2,1-5H3,(H,43,51)(H,45,50)/f/h43,45H

InChI_3D 1S/C41H52N7O8S2/c1-25(27-9-11-28(12-10-27)36-26(2)42-24-58-36)43-38(51)33-21-30(49)22-47(33)39(52)37(41(3,4)5)45-35(50)8-6-7-17-56-34-14-13-29(20-32(34)48(53)54)31-23-57-40(44-31)46-15-18-55-19-16-46/h9-14,20,23-25,30,33,37,49H,6-8,15-19,21-22H2,1-5H3,(H,43,51)(H,45,50)(H,53,54)/t25-,30+,33-,37+/m0/s1

AuxInfo 1/1/N:31,30,32,33,34,36,37,35,4,5,1,2,3,6,23,24,38,26,27,7,22,25,8,9,39,17,12,10,11,29,15,13,28,14,21,16,40,19,20,18,41,42,46,43,47,44,45,48,55,52,50,51,49,53,54,56,57,58/E:(3,4,5)(9,10)(11,12)(15,16)(18,19)(53,54)/F:m/E:m/CRV:48.5/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d7;s4d5;s7;s6d13;d8s11;s10;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s35;s36;s37;s12s31;s20;s32s33s34s40;d9s17;s15d18;s18s23s24;s20s25s28;s19s39;s21s40;s13;s48;d19;d20;d21;d48;s26s27;s29;s14s38;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s46;s47;s55;/rC:-6.3902,-11.2208,0;-6.3865,-12.9558,0;-1.2161,-3.7414,0;-7.3954,-11.223,0;-7.3917,-12.958,0;-1.807,-4.5546,0;.1875,-4.7612,0;1.3659,-3.0385,0;-3.3514,-11.582,0;-5.8909,-12.0873,0;-.2219,-3.8488,0;-7.9013,-12.0916,0;-.4033,-5.5745,0;-1.4036,-5.4753,0;.3659,-3.0398,0;-4.8909,-12.0851,0;-4.3038,-12.8947,0;.8675,-1.4975,0;-9.7705,-10.5955,0;-8.6508,-7.4607,0;-6.964,-5.7617,0;-10.7682,-8.9542,0;;1.735,0,0;-10.4353,-7.3668,0;0,1.0052,0;1.735,1.0052,0;-9.7742,-8.8455,0;-11.177,-8.0399,0;-4.6124,-13.8459,0;-9.9013,-12.0958,0;-8.3372,-4.4771,0;-9.4363,-5.3671,0;-7.4472,-5.5762,0;-5.9694,-5.8662,0;-4.9749,-5.9707,0;-3.9804,-6.0752,0;-2.9859,-6.1798,0;-8.9013,-12.0937,0;-8.5463,-6.4661,0;-8.4417,-5.4716,0;-3.352,-12.5836,0;.0577,-2.087,0;.8675,-.4975,0;-9.5643,-7.8674,0;-8.9034,-11.0937,0;-7.5517,-6.5707,0;.0061,-6.4868,0;-.5793,-7.2975,0;-10.6354,-11.0974,0;-7.8418,-8.0485,0;-7.3707,-4.8481,0;1.0009,-6.5884,0;.8675,1.5129,0;-12.21,-6.6273,0;-1.9913,-6.2843,0;1.6796,-2.0887,0;-4.3071,-11.2729,0;-6.1405,-10.7877,0;-6.135,-13.3879,0;-1.4188,-3.2844,0;-7.6451,-10.7898,0;-7.6395,-13.3923,0;-2.3041,-4.5009,0;.6849,-4.8128,0;1.6591,-3.4435,0;-2.947,-11.2879,0;-11.2434,-9.1098,0;-10.6627,-9.4429,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-10.1425,-6.9615,0;-10.808,-7.0334,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-9.2769,-8.8977,0;-11.6094,-8.2909,0;-4.1368,-14.0002,0;-5.088,-13.6916,0;-4.7667,-14.3215,0;-9.9023,-11.5958,0;-9.9002,-12.5958,0;-10.4013,-12.0969,0;-7.8399,-4.5294,0;-8.8345,-4.4248,0;-8.2849,-3.9798,0;-9.384,-4.8698,0;-9.4885,-5.8644,0;-9.9335,-5.3148,0;-7.4995,-6.0734,0;-7.3949,-5.0789,0;-6.9499,-5.6284,0;-5.9172,-5.3689,0;-6.0217,-6.3635,0;-4.9226,-5.4735,0;-5.0272,-6.468,0;-4.0326,-6.5725,0;-3.9281,-5.578,0;-3.0381,-6.677,0;-2.9336,-5.6825,0;-8.9002,-12.5937,0;-9.0435,-6.4139,0;-8.4709,-10.8428,0;-7.3484,-7.0275,0;-12.7071,-6.6812,0;

Duplicates CHEMBL5185258_t0;CHEMBL5185258_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185258_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185258_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185258_t0.sdf

Formula	C₄₁H₅₁N₇O₈S₂
MW	834.02
InChIKey	OBJVNPWHVXWQDQ-BPGVPZAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	115
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.13
logP	7.1053
PSA	252.36
MR	231.093
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.32093
PM7_Total_Energy_ev	-9740.94627
PM7_Electronic_Energy_ev	-125246.83953
PM7_Dipole_Debye	8.16122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	697.87
PM7_COSMO_Volue_cubic_ang	1020.15
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	3.153733151432469
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[5-[4-(2-morpholinothiazol-4-yl)-2-nitro-phenoxy]pentanoylamino]butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(cc4[N+](=O)[O-])c5csc(n5)N6CCOCC6)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCOc1ccc(cc1[N](=O)O)c1csc(n1)N1CCOCC1
InChI	1/C41H51N7O8S2/c1-25(27-9-11-28(12-10-27)36-26(2)42-24-58-36)43-38(51)33-21-30(49)22-47(33)39(52)37(41(3,4)5)45-35(50)8-6-7-17-56-34-14-13-29(20-32(34)48(53)54)31-23-57-40(44-31)46-15-18-55-19-16-46/h9-14,20,23-25,30,33,37,49H,6-8,15-19,21-22H2,1-5H3,(H,43,51)(H,45,50)/f/h43,45H
InChI_3D	1S/C41H52N7O8S2/c1-25(27-9-11-28(12-10-27)36-26(2)42-24-58-36)43-38(51)33-21-30(49)22-47(33)39(52)37(41(3,4)5)45-35(50)8-6-7-17-56-34-14-13-29(20-32(34)48(53)54)31-23-57-40(44-31)46-15-18-55-19-16-46/h9-14,20,23-25,30,33,37,49H,6-8,15-19,21-22H2,1-5H3,(H,43,51)(H,45,50)(H,53,54)/t25-,30+,33-,37+/m0/s1
AuxInfo	1/1/N:31,30,32,33,34,36,37,35,4,5,1,2,3,6,23,24,38,26,27,7,22,25,8,9,39,17,12,10,11,29,15,13,28,14,21,16,40,19,20,18,41,42,46,43,47,44,45,48,55,52,50,51,49,53,54,56,57,58/E:(3,4,5)(9,10)(11,12)(15,16)(18,19)(53,54)/F:m/E:m/CRV:48.5/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d7;s4d5;s7;s6d13;d8s11;s10;d16;;;;;;;;;s23;s24;s19s22;s22s25;s17;;;;;s21;s35;s36;s37;s12s31;s20;s32s33s34s40;d9s17;s15d18;s18s23s24;s20s25s28;s19s39;s21s40;s13;s48;d19;d20;d21;d48;s26s27;s29;s14s38;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s46;s47;s55;/rC:-6.3902,-11.2208,0;-6.3865,-12.9558,0;-1.2161,-3.7414,0;-7.3954,-11.223,0;-7.3917,-12.958,0;-1.807,-4.5546,0;.1875,-4.7612,0;1.3659,-3.0385,0;-3.3514,-11.582,0;-5.8909,-12.0873,0;-.2219,-3.8488,0;-7.9013,-12.0916,0;-.4033,-5.5745,0;-1.4036,-5.4753,0;.3659,-3.0398,0;-4.8909,-12.0851,0;-4.3038,-12.8947,0;.8675,-1.4975,0;-9.7705,-10.5955,0;-8.6508,-7.4607,0;-6.964,-5.7617,0;-10.7682,-8.9542,0;;1.735,0,0;-10.4353,-7.3668,0;0,1.0052,0;1.735,1.0052,0;-9.7742,-8.8455,0;-11.177,-8.0399,0;-4.6124,-13.8459,0;-9.9013,-12.0958,0;-8.3372,-4.4771,0;-9.4363,-5.3671,0;-7.4472,-5.5762,0;-5.9694,-5.8662,0;-4.9749,-5.9707,0;-3.9804,-6.0752,0;-2.9859,-6.1798,0;-8.9013,-12.0937,0;-8.5463,-6.4661,0;-8.4417,-5.4716,0;-3.352,-12.5836,0;.0577,-2.087,0;.8675,-.4975,0;-9.5643,-7.8674,0;-8.9034,-11.0937,0;-7.5517,-6.5707,0;.0061,-6.4868,0;-.5793,-7.2975,0;-10.6354,-11.0974,0;-7.8418,-8.0485,0;-7.3707,-4.8481,0;1.0009,-6.5884,0;.8675,1.5129,0;-12.21,-6.6273,0;-1.9913,-6.2843,0;1.6796,-2.0887,0;-4.3071,-11.2729,0;-6.1405,-10.7877,0;-6.135,-13.3879,0;-1.4188,-3.2844,0;-7.6451,-10.7898,0;-7.6395,-13.3923,0;-2.3041,-4.5009,0;.6849,-4.8128,0;1.6591,-3.4435,0;-2.947,-11.2879,0;-11.2434,-9.1098,0;-10.6627,-9.4429,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-10.1425,-6.9615,0;-10.808,-7.0334,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-9.2769,-8.8977,0;-11.6094,-8.2909,0;-4.1368,-14.0002,0;-5.088,-13.6916,0;-4.7667,-14.3215,0;-9.9023,-11.5958,0;-9.9002,-12.5958,0;-10.4013,-12.0969,0;-7.8399,-4.5294,0;-8.8345,-4.4248,0;-8.2849,-3.9798,0;-9.384,-4.8698,0;-9.4885,-5.8644,0;-9.9335,-5.3148,0;-7.4995,-6.0734,0;-7.3949,-5.0789,0;-6.9499,-5.6284,0;-5.9172,-5.3689,0;-6.0217,-6.3635,0;-4.9226,-5.4735,0;-5.0272,-6.468,0;-4.0326,-6.5725,0;-3.9281,-5.578,0;-3.0381,-6.677,0;-2.9336,-5.6825,0;-8.9002,-12.5937,0;-9.0435,-6.4139,0;-8.4709,-10.8428,0;-7.3484,-7.0275,0;-12.7071,-6.6812,0;
Duplicates	CHEMBL5185258_t0;CHEMBL5185258_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185258_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185258_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185258_t0.sdf