CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192896_p0_t0 (2535343)

Formula C₄₁H₆₄N₆O₅S

MW 753.05

InChIKey NJWVEFNNADEAIF-MYFIFYGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 53

Number_Rings 3

Number_Bonds 119

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.63

logP 6.2053

PSA 152.42

MR 218.087

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.54827

PM7_Total_Energy_ev -8670.99494

PM7_Electronic_Energy_ev -113936.10705

PM7_Dipole_Debye 2.89511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 701.56

PM7_COSMO_Volue_cubic_ang 1014.69

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 2.9157889004149378

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(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]-~{N},3-dimethyl-butanamide

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)N(C)C)C)OC)C

Canonical_SMILES CO[C@@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(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)/f/h43-44H

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)/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:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.225,11.1661,0;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;2.9561,11.4397,0;2.6258,12.909,0;1.8602,14.0981,0;-1.1281,9.1179,0;-1.8937,10.307,0;3.51,9.2733,0;.6715,7.979,0;-.2127,11.6146,0;.1541,13.3074,0;4.0638,7.1069,0;3.216,1.5674,0;1.8974,6.5531,0;2.7444,10.4624,0;2.2646,1.2597,0;1.4367,12.1434,0;.061,9.8835,0;1.6485,13.1207,0;-.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;.4594,12.3552,0;.3088,1.6781,0;.7334,5.2705,0;1.9655,10.4941,0;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;3.4448,11.3338,0;2.4675,11.5456,0;3.062,11.9284,0;2.5199,12.4203,0;2.7317,13.3977,0;3.1144,12.8031,0;2.3489,13.9922,0;1.3715,14.2039,0;1.9661,14.5867,0;-.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;3.4041,8.7847,0;3.6158,9.762,0;3.9986,9.1674,0;.3013,8.315,0;1.0418,7.6429,0;.3355,7.6087,0;.1576,11.2786,0;-.5829,11.9507,0;-.5487,11.2444,0;-.322,13.1548,0;.6302,13.4601,0;.0015,13.7836,0;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;2.2557,10.5683,0;3.233,10.3565,0;2.4184,.7839,0;1.9254,12.0375,0;-.0449,9.3948,0;1.1598,13.2266,0;-.8105,10.5839,0;2.044,9.5909,0;2.8096,8.4019,0;1.6205,7.6363,0;2.2919,2.5822,0;-.0976,11.1968,0;

Duplicates CHEMBL5192896_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p0_t0.sdf

Formula	C₄₁H₆₄N₆O₅S
MW	753.05
InChIKey	NJWVEFNNADEAIF-MYFIFYGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	53
Number_Rings	3
Number_Bonds	119
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.63
logP	6.2053
PSA	152.42
MR	218.087
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.54827
PM7_Total_Energy_ev	-8670.99494
PM7_Electronic_Energy_ev	-113936.10705
PM7_Dipole_Debye	2.89511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	701.56
PM7_COSMO_Volue_cubic_ang	1014.69
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	2.9157889004149378
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(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]-~{N},3-dimethyl-butanamide
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)N(C)C)C)OC)C
Canonical_SMILES	CO[C@@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(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)/f/h43-44H
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)/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:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.225,11.1661,0;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;2.9561,11.4397,0;2.6258,12.909,0;1.8602,14.0981,0;-1.1281,9.1179,0;-1.8937,10.307,0;3.51,9.2733,0;.6715,7.979,0;-.2127,11.6146,0;.1541,13.3074,0;4.0638,7.1069,0;3.216,1.5674,0;1.8974,6.5531,0;2.7444,10.4624,0;2.2646,1.2597,0;1.4367,12.1434,0;.061,9.8835,0;1.6485,13.1207,0;-.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;.4594,12.3552,0;.3088,1.6781,0;.7334,5.2705,0;1.9655,10.4941,0;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;3.4448,11.3338,0;2.4675,11.5456,0;3.062,11.9284,0;2.5199,12.4203,0;2.7317,13.3977,0;3.1144,12.8031,0;2.3489,13.9922,0;1.3715,14.2039,0;1.9661,14.5867,0;-.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;3.4041,8.7847,0;3.6158,9.762,0;3.9986,9.1674,0;.3013,8.315,0;1.0418,7.6429,0;.3355,7.6087,0;.1576,11.2786,0;-.5829,11.9507,0;-.5487,11.2444,0;-.322,13.1548,0;.6302,13.4601,0;.0015,13.7836,0;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;2.2557,10.5683,0;3.233,10.3565,0;2.4184,.7839,0;1.9254,12.0375,0;-.0449,9.3948,0;1.1598,13.2266,0;-.8105,10.5839,0;2.044,9.5909,0;2.8096,8.4019,0;1.6205,7.6363,0;2.2919,2.5822,0;-.0976,11.1968,0;
Duplicates	CHEMBL5192896_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192896_p0_t0.sdf