CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192896_p7_t0 (2535344)

Formula C₄₁H₆₅N₆O₅S

MW 754.06

InChIKey NJWVEFNNADEAIF-SPGCRPFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 118

Number_Heavy_Atoms 53

Number_Rings 3

Number_Bonds 120

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.63

logP 4.7882

PSA 153.62

MR 219.345

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.00829

PM7_Total_Energy_ev -8678.61328

PM7_Electronic_Energy_ev -114356.9087

PM7_Dipole_Debye 33.98015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.466

PM7_LUMO_Energy_ev -3.757

PM7_COSMO_Area_square_ang 706.46

PM7_COSMO_Volue_cubic_ang 1011.63

PM7_Electron_Affinity_ev 3.757

PM7_Ionization_Energy_ev 10.466

PM7_Energy_Gap_ev 6.709

PM7_Global_Hardness_ev 3.3545

PM7_Global_Softness_ev 0.2981070204203309

PM7_Chemical_Potential_ev -7.1115

PM7_Electronigativity_ev 7.1115

PM7_Back_Donation_Energy_ev -0.838625

PM7_Electrophilicity_ev 7.538147600238486

OPENEYE_Name [(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-2-methoxy-4-[(2~{S})-2-[(~{E})-2-methyl-3-oxo-3-[[(1~{S})-2-phenyl-1-thiazol-2-yl-ethyl]amino]prop-1-enyl]pyrrolidin-1-yl]-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)CC(c2nccs2)NC(=O)C(=CC3CCCN3C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)C

Canonical_SMILES CO[C@@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@H](CC)C)CC(=O)N1CCC[C@H]1/C=C(/C(=O)N[C@H](c1nccs1)Cc1ccccc1)C

InChI 1/C41H64N6O5S/c1-12-28(6)37(46(10)41(51)35(26(2)3)44-39(50)36(27(4)5)45(8)9)33(52-11)25-34(48)47-21-16-19-31(47)23-29(7)38(49)43-32(40-42-20-22-53-40)24-30-17-14-13-15-18-30/h13-15,17-18,20,22-23,26-28,31-33,35-37H,12,16,19,21,24-25H2,1-11H3,(H,43,49)(H,44,50)/p+1/fC41H65N6O5S/h43-45H/q+1

InChI_3D 1S/C41H64N6O5S/c1-12-28(6)37(46(10)41(51)35(26(2)3)44-39(50)36(27(4)5)45(8)9)33(52-11)25-34(48)47-21-16-19-31(47)23-29(7)38(49)43-32(40-42-20-22-53-40)24-30-17-14-13-15-18-30/h13-15,17-18,20,22-23,26-28,31-33,35-37H,12,16,19,21,24-25H2,1-11H3,(H,43,49)(H,44,50)/p+1/b29-23+/t28-,31-,32-,33+,35-,36-,37-/m0/s1

AuxInfo 1/1/N:21,24,25,22,23,26,20,28,29,27,30,33,1,2,3,16,4,5,17,6,18,7,10,31,32,38,37,39,11,8,19,34,41,13,36,35,40,12,14,9,15,42,44,45,47,46,43,49,48,50,51,52,53/E:(2,3)(4,5)(8,9)(14,15)(17,18)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;w10;s11;;;;;s16;s16;s10s17;s11;;;;;;;;;;;s8;s13;s21;s9s31;s14;s15;s22s23s35;s24s25s36;s26s33;s39;s32s40;s6d9;s13s18s19;s12s34;s14s36;s15s27s40;s28s29s35;d12;d13;d14;d15;s30s41;s7s9;s1;s2;s3;s4;s5;s6;s7;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s44;s45;s47;/rC:4.3733,-2.0105,0;3.3948,-1.8041,0;5.0456,-1.2702,0;3.0855,-.8477,0;4.7362,-.3137,0;;-.3065,.9519,0;3.7546,-.0977,0;1.3131,.9519,0;1.3413,4.1141,0;.6712,3.3718,0;.9789,2.4203,0;1.6857,5.5758,0;-.4678,11.5328,0;1.0383,9.6717,0;3.9061,4.2401,0;3.2342,3.4975,0;3.4059,5.106,0;2.3192,3.9048,0;-.3067,3.581,0;4.4873,9.0616,0;-1.0216,13.6992,0;-2.2107,12.9337,0;-1.1281,9.1179,0;-1.8937,10.307,0;2.7444,10.4624,0;.6715,7.979,0;.933,13.2758,0;1.6986,12.0867,0;4.0638,7.1069,0;3.216,1.5674,0;1.8974,6.5531,0;3.51,9.2733,0;2.2646,1.2597,0;-.2561,12.5102,0;.061,9.8835,0;-1.2334,12.7219,0;-.9164,10.0952,0;2.5326,9.4851,0;2.3209,8.5077,0;2.1092,7.5304,0;1.0014,0,0;2.4262,4.9037,0;1.9568,2.2111,0;.2727,10.8608,0;1.3436,8.7195,0;.7213,12.2984,0;.3088,1.6781,0;.7334,5.2705,0;-1.4201,11.2276,0;1.7103,10.4123,0;3.0865,7.3187,0;.5007,1.5426,0;4.5272,-2.4862,0;3.0603,-2.1757,0;5.5344,-1.3755,0;2.5962,-.7445,0;5.0724,.0564,0;-.2944,-.4041,0;-.7821,1.1062,0;1.1874,4.5898,0;4.2401,3.8681,0;4.3108,4.5338,0;2.9838,3.0647,0;3.6382,3.203,0;3.863,5.3085,0;3.2532,5.5821,0;2.1644,3.4294,0;-.4113,3.0921,0;-.2021,4.0699,0;-.7956,3.6856,0;4.5932,9.5502,0;4.3814,8.5729,0;4.976,8.9557,0;-.533,13.5934,0;-1.5103,13.8051,0;-.9158,14.1879,0;-2.1048,13.4223,0;-2.3166,12.445,0;-2.6994,13.0395,0;-.6394,9.012,0;-1.6168,9.2238,0;-1.234,8.6292,0;-1.9996,9.8183,0;-1.7878,10.7956,0;-2.3824,10.4128,0;3.233,10.3565,0;2.2557,10.5683,0;2.8503,10.951,0;.3013,8.315,0;1.0418,7.6429,0;.3355,7.6087,0;.4443,13.3816,0;1.4217,13.1699,0;1.0389,13.7644,0;1.8045,12.5753,0;1.5927,11.598,0;2.1872,11.9808,0;3.9579,6.6183,0;4.1697,7.5956,0;4.5525,7.001,0;3.0622,2.0431,0;3.6918,1.7213,0;2.3861,6.4472,0;1.4087,6.659,0;3.4041,8.7847,0;3.6158,9.762,0;2.4184,.7839,0;-.1502,12.9988,0;-.0449,9.3948,0;-1.3393,12.2333,0;-.8105,10.5839,0;2.044,9.5909,0;2.8096,8.4019,0;1.6205,7.6363,0;2.2919,2.5822,0;.7488,11.0135,0;.6154,11.8098,0;

Duplicates CHEMBL5192896_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p7_t0.sdf

Formula	C₄₁H₆₅N₆O₅S
MW	754.06
InChIKey	NJWVEFNNADEAIF-SPGCRPFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	118
Number_Heavy_Atoms	53
Number_Rings	3
Number_Bonds	120
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.63
logP	4.7882
PSA	153.62
MR	219.345
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.00829
PM7_Total_Energy_ev	-8678.61328
PM7_Electronic_Energy_ev	-114356.9087
PM7_Dipole_Debye	33.98015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.466
PM7_LUMO_Energy_ev	-3.757
PM7_COSMO_Area_square_ang	706.46
PM7_COSMO_Volue_cubic_ang	1011.63
PM7_Electron_Affinity_ev	3.757
PM7_Ionization_Energy_ev	10.466
PM7_Energy_Gap_ev	6.709
PM7_Global_Hardness_ev	3.3545
PM7_Global_Softness_ev	0.2981070204203309
PM7_Chemical_Potential_ev	-7.1115
PM7_Electronigativity_ev	7.1115
PM7_Back_Donation_Energy_ev	-0.838625
PM7_Electrophilicity_ev	7.538147600238486
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-2-methoxy-4-[(2~{S})-2-[(~{E})-2-methyl-3-oxo-3-[[(1~{S})-2-phenyl-1-thiazol-2-yl-ethyl]amino]prop-1-enyl]pyrrolidin-1-yl]-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CC(c2nccs2)NC(=O)C(=CC3CCCN3C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)C
Canonical_SMILES	CO[C@@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@H](CC)C)CC(=O)N1CCC[C@H]1/C=C(/C(=O)N[C@H](c1nccs1)Cc1ccccc1)C
InChI	1/C41H64N6O5S/c1-12-28(6)37(46(10)41(51)35(26(2)3)44-39(50)36(27(4)5)45(8)9)33(52-11)25-34(48)47-21-16-19-31(47)23-29(7)38(49)43-32(40-42-20-22-53-40)24-30-17-14-13-15-18-30/h13-15,17-18,20,22-23,26-28,31-33,35-37H,12,16,19,21,24-25H2,1-11H3,(H,43,49)(H,44,50)/p+1/fC41H65N6O5S/h43-45H/q+1
InChI_3D	1S/C41H64N6O5S/c1-12-28(6)37(46(10)41(51)35(26(2)3)44-39(50)36(27(4)5)45(8)9)33(52-11)25-34(48)47-21-16-19-31(47)23-29(7)38(49)43-32(40-42-20-22-53-40)24-30-17-14-13-15-18-30/h13-15,17-18,20,22-23,26-28,31-33,35-37H,12,16,19,21,24-25H2,1-11H3,(H,43,49)(H,44,50)/p+1/b29-23+/t28-,31-,32-,33+,35-,36-,37-/m0/s1
AuxInfo	1/1/N:21,24,25,22,23,26,20,28,29,27,30,33,1,2,3,16,4,5,17,6,18,7,10,31,32,38,37,39,11,8,19,34,41,13,36,35,40,12,14,9,15,42,44,45,47,46,43,49,48,50,51,52,53/E:(2,3)(4,5)(8,9)(14,15)(17,18)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;w10;s11;;;;;s16;s16;s10s17;s11;;;;;;;;;;;s8;s13;s21;s9s31;s14;s15;s22s23s35;s24s25s36;s26s33;s39;s32s40;s6d9;s13s18s19;s12s34;s14s36;s15s27s40;s28s29s35;d12;d13;d14;d15;s30s41;s7s9;s1;s2;s3;s4;s5;s6;s7;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s44;s45;s47;/rC:4.3733,-2.0105,0;3.3948,-1.8041,0;5.0456,-1.2702,0;3.0855,-.8477,0;4.7362,-.3137,0;;-.3065,.9519,0;3.7546,-.0977,0;1.3131,.9519,0;1.3413,4.1141,0;.6712,3.3718,0;.9789,2.4203,0;1.6857,5.5758,0;-.4678,11.5328,0;1.0383,9.6717,0;3.9061,4.2401,0;3.2342,3.4975,0;3.4059,5.106,0;2.3192,3.9048,0;-.3067,3.581,0;4.4873,9.0616,0;-1.0216,13.6992,0;-2.2107,12.9337,0;-1.1281,9.1179,0;-1.8937,10.307,0;2.7444,10.4624,0;.6715,7.979,0;.933,13.2758,0;1.6986,12.0867,0;4.0638,7.1069,0;3.216,1.5674,0;1.8974,6.5531,0;3.51,9.2733,0;2.2646,1.2597,0;-.2561,12.5102,0;.061,9.8835,0;-1.2334,12.7219,0;-.9164,10.0952,0;2.5326,9.4851,0;2.3209,8.5077,0;2.1092,7.5304,0;1.0014,0,0;2.4262,4.9037,0;1.9568,2.2111,0;.2727,10.8608,0;1.3436,8.7195,0;.7213,12.2984,0;.3088,1.6781,0;.7334,5.2705,0;-1.4201,11.2276,0;1.7103,10.4123,0;3.0865,7.3187,0;.5007,1.5426,0;4.5272,-2.4862,0;3.0603,-2.1757,0;5.5344,-1.3755,0;2.5962,-.7445,0;5.0724,.0564,0;-.2944,-.4041,0;-.7821,1.1062,0;1.1874,4.5898,0;4.2401,3.8681,0;4.3108,4.5338,0;2.9838,3.0647,0;3.6382,3.203,0;3.863,5.3085,0;3.2532,5.5821,0;2.1644,3.4294,0;-.4113,3.0921,0;-.2021,4.0699,0;-.7956,3.6856,0;4.5932,9.5502,0;4.3814,8.5729,0;4.976,8.9557,0;-.533,13.5934,0;-1.5103,13.8051,0;-.9158,14.1879,0;-2.1048,13.4223,0;-2.3166,12.445,0;-2.6994,13.0395,0;-.6394,9.012,0;-1.6168,9.2238,0;-1.234,8.6292,0;-1.9996,9.8183,0;-1.7878,10.7956,0;-2.3824,10.4128,0;3.233,10.3565,0;2.2557,10.5683,0;2.8503,10.951,0;.3013,8.315,0;1.0418,7.6429,0;.3355,7.6087,0;.4443,13.3816,0;1.4217,13.1699,0;1.0389,13.7644,0;1.8045,12.5753,0;1.5927,11.598,0;2.1872,11.9808,0;3.9579,6.6183,0;4.1697,7.5956,0;4.5525,7.001,0;3.0622,2.0431,0;3.6918,1.7213,0;2.3861,6.4472,0;1.4087,6.659,0;3.4041,8.7847,0;3.6158,9.762,0;2.4184,.7839,0;-.1502,12.9988,0;-.0449,9.3948,0;-1.3393,12.2333,0;-.8105,10.5839,0;2.044,9.5909,0;2.8096,8.4019,0;1.6205,7.6363,0;2.2919,2.5822,0;.7488,11.0135,0;.6154,11.8098,0;
Duplicates	CHEMBL5192896_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p7_t0.sdf