CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102898_p7 (3007)

Formula C₃₅H₄₉N₆O₇S

MW 697.87

InChIKey MHQNXQXZNOPYFE-MXGCDFJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 98

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 100

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.49

logP 3.0168

PSA 241.2

MR 191.343

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.51132

PM7_Total_Energy_ev -8316.80242

PM7_Electronic_Energy_ev -104430.34996

PM7_Dipole_Debye 14.89305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.584

PM7_LUMO_Energy_ev -4.065

PM7_COSMO_Area_square_ang 579.01

PM7_COSMO_Volue_cubic_ang 880.05

PM7_Electron_Affinity_ev 4.065

PM7_Ionization_Energy_ev 10.584

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -7.3245

PM7_Electronigativity_ev 7.3245

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 8.229529107225035

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-pyrrolidin-1-ium-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)C[NH2+]3

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]1[NH2+]CC(=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)/p+1/fC35H49N6O7S/h37-41H,36H2/q+1

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)/p+1/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:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:4.3333,6.4372,0;8.8006,-.3383,0;4.8349,5.5721,0;3.3333,6.4412,0;8.8046,.6617,0;7.9355,-.8399,0;4.3314,4.7021,0;2.8298,5.5712,0;7.9346,1.1653,0;7.0655,-.3364,0;3.3263,4.6973,0;7.0606,.6688,0;;1.8142,1.8173,0;3.0414,-2.7821,0;5.635,-7.0169,0;3.905,-5.0151,0;4.1806,2.1808,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.8076,-4.3778,0;.4431,-3.0114,0;2.4496,3.1826,0;5.546,1.5454,0;3.5423,-1.9166,0;4.2685,-7.3815,0;2.174,-4.0132,0;4.5441,-.1856,0;3.7676,-8.247,0;4.7695,-6.516,0;3.0395,-4.5141,0;3.3151,2.6817,0;1.3086,-3.5123,0;5.0451,.6799,0;.5008,1.5426,0;6.5015,-6.5178,0;2.8142,1.8162,0;3.5405,-3.6487,0;3.904,-6.0151,0;4.1796,1.1808,0;-.5888,-.8082,0;1.3151,2.6838,0;2.0414,-2.781,0;5.6339,-8.0169,0;4.7716,-4.516,0;5.0472,2.6799,0;4.0432,-1.0511,0;3.2667,-9.1125,0;4.5838,6.87,0;9.2333,-.5888,0;5.3349,5.5723,0;3.0844,6.8748,0;9.2382,.9106,0;7.9356,-1.3399,0;4.5822,4.2696,0;2.3298,5.5732,0;7.9366,1.6653,0;6.6329,-.5872,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.3749,-4.1273,0;1.2404,-4.6283,0;.5572,-4.8105,0;.1926,-3.4441,0;.6935,-2.5786,0;.0103,-2.7609,0;2.1992,2.7499,0;2.0169,3.4331,0;5.1132,1.7958,0;5.7964,1.9781,0;3.1096,-1.6661,0;3.975,-2.1671,0;3.8358,-7.131,0;4.7013,-7.6319,0;2.4245,-3.5805,0;1.9236,-4.446,0;4.1114,.0648,0;4.9769,-.4361,0;4.2004,-8.4974,0;3.3349,-7.9965,0;5.0199,-6.0832,0;2.7891,-4.9469,0;3.5656,3.1145,0;1.559,-3.0796,0;5.4778,.4294,0;.1654,1.9134,0;6.502,-6.0178,0;6.9343,-6.7683,0;3.0638,1.3829,0;4.0405,-3.6492,0;3.4707,-6.2646,0;3.7463,.9313,0;3.5162,-9.5457,0;.835,1.9145,0;

Duplicates CHEMBL102898_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p7.sdf

Formula	C₃₅H₄₉N₆O₇S
MW	697.87
InChIKey	MHQNXQXZNOPYFE-MXGCDFJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	98
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	100
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.49
logP	3.0168
PSA	241.2
MR	191.343
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.51132
PM7_Total_Energy_ev	-8316.80242
PM7_Electronic_Energy_ev	-104430.34996
PM7_Dipole_Debye	14.89305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.584
PM7_LUMO_Energy_ev	-4.065
PM7_COSMO_Area_square_ang	579.01
PM7_COSMO_Volue_cubic_ang	880.05
PM7_Electron_Affinity_ev	4.065
PM7_Ionization_Energy_ev	10.584
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-7.3245
PM7_Electronigativity_ev	7.3245
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	8.229529107225035
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-pyrrolidin-1-ium-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)C[NH2+]3
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]1[NH2+]CC(=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)/p+1/fC35H49N6O7S/h37-41H,36H2/q+1
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)/p+1/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:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:4.3333,6.4372,0;8.8006,-.3383,0;4.8349,5.5721,0;3.3333,6.4412,0;8.8046,.6617,0;7.9355,-.8399,0;4.3314,4.7021,0;2.8298,5.5712,0;7.9346,1.1653,0;7.0655,-.3364,0;3.3263,4.6973,0;7.0606,.6688,0;;1.8142,1.8173,0;3.0414,-2.7821,0;5.635,-7.0169,0;3.905,-5.0151,0;4.1806,2.1808,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.8076,-4.3778,0;.4431,-3.0114,0;2.4496,3.1826,0;5.546,1.5454,0;3.5423,-1.9166,0;4.2685,-7.3815,0;2.174,-4.0132,0;4.5441,-.1856,0;3.7676,-8.247,0;4.7695,-6.516,0;3.0395,-4.5141,0;3.3151,2.6817,0;1.3086,-3.5123,0;5.0451,.6799,0;.5008,1.5426,0;6.5015,-6.5178,0;2.8142,1.8162,0;3.5405,-3.6487,0;3.904,-6.0151,0;4.1796,1.1808,0;-.5888,-.8082,0;1.3151,2.6838,0;2.0414,-2.781,0;5.6339,-8.0169,0;4.7716,-4.516,0;5.0472,2.6799,0;4.0432,-1.0511,0;3.2667,-9.1125,0;4.5838,6.87,0;9.2333,-.5888,0;5.3349,5.5723,0;3.0844,6.8748,0;9.2382,.9106,0;7.9356,-1.3399,0;4.5822,4.2696,0;2.3298,5.5732,0;7.9366,1.6653,0;6.6329,-.5872,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.3749,-4.1273,0;1.2404,-4.6283,0;.5572,-4.8105,0;.1926,-3.4441,0;.6935,-2.5786,0;.0103,-2.7609,0;2.1992,2.7499,0;2.0169,3.4331,0;5.1132,1.7958,0;5.7964,1.9781,0;3.1096,-1.6661,0;3.975,-2.1671,0;3.8358,-7.131,0;4.7013,-7.6319,0;2.4245,-3.5805,0;1.9236,-4.446,0;4.1114,.0648,0;4.9769,-.4361,0;4.2004,-8.4974,0;3.3349,-7.9965,0;5.0199,-6.0832,0;2.7891,-4.9469,0;3.5656,3.1145,0;1.559,-3.0796,0;5.4778,.4294,0;.1654,1.9134,0;6.502,-6.0178,0;6.9343,-6.7683,0;3.0638,1.3829,0;4.0405,-3.6492,0;3.4707,-6.2646,0;3.7463,.9313,0;3.5162,-9.5457,0;.835,1.9145,0;
Duplicates	CHEMBL102898_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102898_p7.sdf