CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102898_p0 (3006)

Formula C₃₅H₄₈N₆O₇S

MW 696.86

InChIKey MHQNXQXZNOPYFE-SLKIAWMSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.49

logP 2.8026

PSA 236.62

MR 190.38

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.23877

PM7_Total_Energy_ev -8309.79661

PM7_Electronic_Energy_ev -104056.55667

PM7_Dipole_Debye 3.11434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 575.87

PM7_COSMO_Volue_cubic_ang 888.01

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.3595

PM7_Electronigativity_ev 4.3595

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.2241357811585725

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-sulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethoxy]ethyl]amino]-2-oxo-ethyl]-4-oxo-pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)COCC(=O)NC(C(=O)NC(C(=O)N)CCS)CC(C)C)NC(=O)C3CC(=O)CN3

Canonical_SMILES SCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1NCC(=O)C1)CC(C)C

InChI 1/C35H48N6O7S/c1-22(2)15-29(35(47)40-27(13-14-49)32(36)44)39-31(43)21-48-20-25(16-23-9-5-3-6-10-23)38-34(46)30(17-24-11-7-4-8-12-24)41-33(45)28-18-26(42)19-37-28/h3-12,22,25,27-30,37,49H,13-21H2,1-2H3,(H2,36,44)(H,38,46)(H,39,43)(H,40,47)(H,41,45)/f/h38-41H,36H2

InChI_3D 1S/C35H48N6O7S/c1-22(2)15-29(35(47)40-27(13-14-49)32(36)44)39-31(43)21-48-20-25(16-23-9-5-3-6-10-23)38-34(46)30(17-24-11-7-4-8-12-24)41-33(45)28-18-26(42)19-37-28/h3-12,22,25,27-30,37,49H,13-21H2,1-2H3,(H2,36,44)(H,38,46)(H,39,43)(H,40,47)(H,41,45)/t25-,27-,28-,29-,30-/m0/s1

AuxInfo 1/1/N:22,23,2,1,5,6,3,4,9,10,7,8,27,30,28,25,24,19,20,29,26,34,12,11,35,13,31,21,32,33,15,16,14,18,17,37,36,41,39,40,38,42,44,45,43,47,46,48,49/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s13;s14s19;;;s11;s12;s15;;;;s27;s16s27;s17s28;s18s24;s22s23s28;s25s29;s20s21;s16;s14s33;s15s32;s17s31;s18s35;d13;d14;d15;d16;d17;d18;s26s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s39;s40;s41;s49;/rC:4.9409,6.9521,0;-3.8768,6.7101,0;3.9409,6.9561,0;5.4425,6.087,0;-3.0116,7.2117,0;-3.8807,5.7101,0;3.4374,6.0861,0;4.939,5.217,0;-2.1416,6.7082,0;-3.0107,5.2066,0;3.9339,5.2122,0;-2.1368,5.7031,0;;2.1899,2.4664,0;1.5979,8.1632,0;4.4671,11.1242,0;2.1007,10.7607,0;1.3263,4.6994,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.6322,10.0316,0;-.9967,11.398,0;3.0572,3.6975,0;-1.2713,5.2021,0;1.097,7.2977,0;4.1025,12.4907,0;.7343,10.3962,0;.0951,5.5667,0;4.6034,13.3562,0;3.6016,11.6252,0;1.5997,9.8952,0;2.1918,4.1985,0;-.1312,10.8971,0;-.4058,4.7012,0;.5008,1.5426,0;4.466,10.1242,0;1.6908,3.333,0;1.0988,9.0298,0;3.1007,10.7597,0;.4597,4.2003,0;-.5888,-.8082,0;3.1899,2.4653,0;2.5979,8.1621,0;5.3336,11.6233,0;1.6016,11.6273,0;1.3273,5.6994,0;.5961,6.4322,0;5.1044,14.2216,0;5.1914,7.3849,0;-4.3095,6.9606,0;3.692,7.3897,0;5.9425,6.0872,0;-3.0118,7.7117,0;-4.3144,5.4612,0;2.9374,6.0881,0;5.1898,4.7845,0;-1.7091,6.959,0;-3.0127,4.7066,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.1994,9.7811,0;-1.0649,10.2821,0;-.8826,9.5989,0;-1.2472,10.9653,0;-.7463,11.8308,0;-1.4295,11.6485,0;2.8068,3.2648,0;3.49,3.4471,0;-1.5217,4.7694,0;-1.0208,5.6349,0;1.5297,7.0472,0;.6642,7.5482,0;3.6698,12.7411,0;4.5353,12.2402,0;.9847,10.8289,0;.4838,9.9634,0;-.3376,5.8172,0;.5279,5.3163,0;5.0362,13.1057,0;4.1707,13.6066,0;3.1688,11.8756,0;2.0325,9.6448,0;2.4422,4.6312,0;.1192,11.3298,0;-.6562,4.2685,0;.5,2.0426,0;4.8988,9.8738,0;4.0327,9.8747,0;1.1908,3.3335,0;.5988,9.0303,0;3.3502,10.3264,0;.4592,3.7003,0;5.6044,14.2211,0;

Duplicates CHEMBL102898_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p0.sdf

Formula	C₃₅H₄₈N₆O₇S
MW	696.86
InChIKey	MHQNXQXZNOPYFE-SLKIAWMSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.49
logP	2.8026
PSA	236.62
MR	190.38
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.23877
PM7_Total_Energy_ev	-8309.79661
PM7_Electronic_Energy_ev	-104056.55667
PM7_Dipole_Debye	3.11434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	575.87
PM7_COSMO_Volue_cubic_ang	888.01
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.3595
PM7_Electronigativity_ev	4.3595
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.2241357811585725
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-sulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethoxy]ethyl]amino]-2-oxo-ethyl]-4-oxo-pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)COCC(=O)NC(C(=O)NC(C(=O)N)CCS)CC(C)C)NC(=O)C3CC(=O)CN3
Canonical_SMILES	SCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1NCC(=O)C1)CC(C)C
InChI	1/C35H48N6O7S/c1-22(2)15-29(35(47)40-27(13-14-49)32(36)44)39-31(43)21-48-20-25(16-23-9-5-3-6-10-23)38-34(46)30(17-24-11-7-4-8-12-24)41-33(45)28-18-26(42)19-37-28/h3-12,22,25,27-30,37,49H,13-21H2,1-2H3,(H2,36,44)(H,38,46)(H,39,43)(H,40,47)(H,41,45)/f/h38-41H,36H2
InChI_3D	1S/C35H48N6O7S/c1-22(2)15-29(35(47)40-27(13-14-49)32(36)44)39-31(43)21-48-20-25(16-23-9-5-3-6-10-23)38-34(46)30(17-24-11-7-4-8-12-24)41-33(45)28-18-26(42)19-37-28/h3-12,22,25,27-30,37,49H,13-21H2,1-2H3,(H2,36,44)(H,38,46)(H,39,43)(H,40,47)(H,41,45)/t25-,27-,28-,29-,30-/m0/s1
AuxInfo	1/1/N:22,23,2,1,5,6,3,4,9,10,7,8,27,30,28,25,24,19,20,29,26,34,12,11,35,13,31,21,32,33,15,16,14,18,17,37,36,41,39,40,38,42,44,45,43,47,46,48,49/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s13;s14s19;;;s11;s12;s15;;;;s27;s16s27;s17s28;s18s24;s22s23s28;s25s29;s20s21;s16;s14s33;s15s32;s17s31;s18s35;d13;d14;d15;d16;d17;d18;s26s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s39;s40;s41;s49;/rC:4.9409,6.9521,0;-3.8768,6.7101,0;3.9409,6.9561,0;5.4425,6.087,0;-3.0116,7.2117,0;-3.8807,5.7101,0;3.4374,6.0861,0;4.939,5.217,0;-2.1416,6.7082,0;-3.0107,5.2066,0;3.9339,5.2122,0;-2.1368,5.7031,0;;2.1899,2.4664,0;1.5979,8.1632,0;4.4671,11.1242,0;2.1007,10.7607,0;1.3263,4.6994,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.6322,10.0316,0;-.9967,11.398,0;3.0572,3.6975,0;-1.2713,5.2021,0;1.097,7.2977,0;4.1025,12.4907,0;.7343,10.3962,0;.0951,5.5667,0;4.6034,13.3562,0;3.6016,11.6252,0;1.5997,9.8952,0;2.1918,4.1985,0;-.1312,10.8971,0;-.4058,4.7012,0;.5008,1.5426,0;4.466,10.1242,0;1.6908,3.333,0;1.0988,9.0298,0;3.1007,10.7597,0;.4597,4.2003,0;-.5888,-.8082,0;3.1899,2.4653,0;2.5979,8.1621,0;5.3336,11.6233,0;1.6016,11.6273,0;1.3273,5.6994,0;.5961,6.4322,0;5.1044,14.2216,0;5.1914,7.3849,0;-4.3095,6.9606,0;3.692,7.3897,0;5.9425,6.0872,0;-3.0118,7.7117,0;-4.3144,5.4612,0;2.9374,6.0881,0;5.1898,4.7845,0;-1.7091,6.959,0;-3.0127,4.7066,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.1994,9.7811,0;-1.0649,10.2821,0;-.8826,9.5989,0;-1.2472,10.9653,0;-.7463,11.8308,0;-1.4295,11.6485,0;2.8068,3.2648,0;3.49,3.4471,0;-1.5217,4.7694,0;-1.0208,5.6349,0;1.5297,7.0472,0;.6642,7.5482,0;3.6698,12.7411,0;4.5353,12.2402,0;.9847,10.8289,0;.4838,9.9634,0;-.3376,5.8172,0;.5279,5.3163,0;5.0362,13.1057,0;4.1707,13.6066,0;3.1688,11.8756,0;2.0325,9.6448,0;2.4422,4.6312,0;.1192,11.3298,0;-.6562,4.2685,0;.5,2.0426,0;4.8988,9.8738,0;4.0327,9.8747,0;1.1908,3.3335,0;.5988,9.0303,0;3.3502,10.3264,0;.4592,3.7003,0;5.6044,14.2211,0;
Duplicates	CHEMBL102898_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p0.sdf