CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112257_s0_p7 (13421)

Formula C₃₇H₅₀N₅O₄S

MW 660.89

InChIKey SUVMGYUHKSTITP-KIBVBVQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.2

logP 4.4606

PSA 144.53

MR 195.305

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.78032

PM7_Total_Energy_ev -7503.5962

PM7_Electronic_Energy_ev -92116.29129

PM7_Dipole_Debye 7.61595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev -2.987

PM7_COSMO_Area_square_ang 615.39

PM7_COSMO_Volue_cubic_ang 837.36

PM7_Electron_Affinity_ev 2.987

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -6.594

PM7_Electronigativity_ev 6.594

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 6.027285278624896

OPENEYE_Name (1~{S},2~{R},4~{S})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{R},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-[(2-methylsulfanyl-3-pyridyl)methyl]piperazin-1-ium-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(C[NH+]4CCN(CC4C(=O)NC(C)(C)C)Cc5cccnc5SC)O

Canonical_SMILES CSc1ncccc1CN1CC[N@H+]([C@H](C1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O

InChI 1/C37H49N5O4S/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/p+1/fC37H50N5O4S/h39-40,42H/q+1

InChI_3D 1S/C37H49N5O4S/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/p+1/t28-,29+,31-,32-,33-/m1/s1

AuxInfo 1/1/N:27,28,29,30,1,4,5,2,3,6,9,10,7,11,8,12,21,22,31,33,20,32,34,23,15,13,16,35,36,14,25,26,24,19,18,17,37,38,42,41,39,40,46,45,44,43,47/E:(1,2,3)(6,7)(11,12)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d5;d6;s6;d7;d8s13;d9s10;s11;d16;;;s13;;s21;;s14;s18s23;s20s24;;;;;s15;s16;;;s19s31s33;s33s34;s27s28s29;d12s17;s21s23s32;s22s25s34;s18s37;s19s24;d18;d19;s26;s36;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s42;s45;s46;s40;/rC:12.9641,.0127,0;7.2774,5.3461,0;8.2227,5.0025,0;12.6253,-.9282,0;12.3232,.7803,0;-.8675,.4975,0;6.5036,4.7038,0;8.3941,4.0167,0;11.6354,-1.1032,0;11.3333,.6053,0;;-.8675,1.5027,0;6.6844,3.7145,0;7.6309,3.3705,0;10.9844,-.3373,0;.8675,.4975,0;.8675,1.5027,0;2.3342,-3.3456,0;8.8408,.2991,0;6.0649,2.9206,0;3.4635,-.0039,0;4.3332,-.5077,0;2.5939,-1.505,0;7.5963,2.364,0;3.4636,-2.0088,0;6.6283,2.0859,0;.0592,-4.6963,0;-.0593,-3.2871,0;1.4685,-4.5778,0;1.7379,3.0001,0;9.9997,-.5115,0;1.7328,-.0038,0;8.0302,-.8597,0;6.0608,-1.2079,0;9.015,-.6856,0;7.0455,-1.0338,0;.7046,-3.9325,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;1.35,-3.1686,0;7.901,.6407,0;2.673,-4.2864,0;9.6066,.9423,0;5.0834,1.2638,0;7.2196,-2.0185,0;1.735,2.0001,0;13.4565,.0998,0;7.1918,5.8387,0;8.606,5.3235,0;12.9474,-1.3106,0;12.4946,1.25,0;-1.3001,.2469,0;6.0336,4.8746,0;8.8642,3.8461,0;11.466,-1.5736,0;11.0129,.9891,0;0,-.5,0;-1.3012,1.7514,0;5.7051,3.2677,0;5.682,2.599,0;3.1419,.379,0;3.7851,.379,0;4.504,-.0378,0;4.8258,-.5933,0;2.4218,-1.9744,0;2.1018,-1.4166,0;8.0951,2.3991,0;3.783,-2.3935,0;6.8158,1.6224,0;.4412,-5.019,0;-.3227,-4.3737,0;-.2634,-5.0783,0;-.3819,-3.669,0;.2634,-2.9052,0;-.4412,-2.9644,0;1.7912,-4.1959,0;1.1458,-4.9598,0;1.8504,-4.9005,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;10.0868,-1.0038,0;9.9126,-.0191,0;1.9834,.4289,0;1.4822,-.4364,0;8.1173,-1.3521,0;7.9432,-.3673,0;6.1479,-1.7003,0;5.9737,-.7156,0;9.102,-1.1779,0;6.9585,-.5415,0;1.1806,-2.6982,0;7.5181,.3191,0;4.6593,1.5286,0;7.6896,-2.1893,0;4.5069,-1.9831,0;

Duplicates CHEMBL112257_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p7.sdf

Formula	C₃₇H₅₀N₅O₄S
MW	660.89
InChIKey	SUVMGYUHKSTITP-KIBVBVQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.2
logP	4.4606
PSA	144.53
MR	195.305
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.78032
PM7_Total_Energy_ev	-7503.5962
PM7_Electronic_Energy_ev	-92116.29129
PM7_Dipole_Debye	7.61595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	-2.987
PM7_COSMO_Area_square_ang	615.39
PM7_COSMO_Volue_cubic_ang	837.36
PM7_Electron_Affinity_ev	2.987
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-6.594
PM7_Electronigativity_ev	6.594
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	6.027285278624896
OPENEYE_Name	(1~{S},2~{R},4~{S})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{R},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-[(2-methylsulfanyl-3-pyridyl)methyl]piperazin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(C[NH+]4CCN(CC4C(=O)NC(C)(C)C)Cc5cccnc5SC)O
Canonical_SMILES	CSc1ncccc1CN1CC[N@H+]([C@H](C1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O
InChI	1/C37H49N5O4S/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/p+1/fC37H50N5O4S/h39-40,42H/q+1
InChI_3D	1S/C37H49N5O4S/c1-37(2,3)40-35(46)31-24-41(22-27-14-10-16-38-36(27)47-4)17-18-42(31)23-29(43)20-28(19-25-11-6-5-7-12-25)34(45)39-33-30-15-9-8-13-26(30)21-32(33)44/h5-16,28-29,31-33,43-44H,17-24H2,1-4H3,(H,39,45)(H,40,46)/p+1/t28-,29+,31-,32-,33-/m1/s1
AuxInfo	1/1/N:27,28,29,30,1,4,5,2,3,6,9,10,7,11,8,12,21,22,31,33,20,32,34,23,15,13,16,35,36,14,25,26,24,19,18,17,37,38,42,41,39,40,46,45,44,43,47/E:(1,2,3)(6,7)(11,12)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d5;d6;s6;d7;d8s13;d9s10;s11;d16;;;s13;;s21;;s14;s18s23;s20s24;;;;;s15;s16;;;s19s31s33;s33s34;s27s28s29;d12s17;s21s23s32;s22s25s34;s18s37;s19s24;d18;d19;s26;s36;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s42;s45;s46;s40;/rC:12.9641,.0127,0;7.2774,5.3461,0;8.2227,5.0025,0;12.6253,-.9282,0;12.3232,.7803,0;-.8675,.4975,0;6.5036,4.7038,0;8.3941,4.0167,0;11.6354,-1.1032,0;11.3333,.6053,0;;-.8675,1.5027,0;6.6844,3.7145,0;7.6309,3.3705,0;10.9844,-.3373,0;.8675,.4975,0;.8675,1.5027,0;2.3342,-3.3456,0;8.8408,.2991,0;6.0649,2.9206,0;3.4635,-.0039,0;4.3332,-.5077,0;2.5939,-1.505,0;7.5963,2.364,0;3.4636,-2.0088,0;6.6283,2.0859,0;.0592,-4.6963,0;-.0593,-3.2871,0;1.4685,-4.5778,0;1.7379,3.0001,0;9.9997,-.5115,0;1.7328,-.0038,0;8.0302,-.8597,0;6.0608,-1.2079,0;9.015,-.6856,0;7.0455,-1.0338,0;.7046,-3.9325,0;0,2.0104,0;2.5981,-.505,0;4.3375,-1.5126,0;1.35,-3.1686,0;7.901,.6407,0;2.673,-4.2864,0;9.6066,.9423,0;5.0834,1.2638,0;7.2196,-2.0185,0;1.735,2.0001,0;13.4565,.0998,0;7.1918,5.8387,0;8.606,5.3235,0;12.9474,-1.3106,0;12.4946,1.25,0;-1.3001,.2469,0;6.0336,4.8746,0;8.8642,3.8461,0;11.466,-1.5736,0;11.0129,.9891,0;0,-.5,0;-1.3012,1.7514,0;5.7051,3.2677,0;5.682,2.599,0;3.1419,.379,0;3.7851,.379,0;4.504,-.0378,0;4.8258,-.5933,0;2.4218,-1.9744,0;2.1018,-1.4166,0;8.0951,2.3991,0;3.783,-2.3935,0;6.8158,1.6224,0;.4412,-5.019,0;-.3227,-4.3737,0;-.2634,-5.0783,0;-.3819,-3.669,0;.2634,-2.9052,0;-.4412,-2.9644,0;1.7912,-4.1959,0;1.1458,-4.9598,0;1.8504,-4.9005,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;10.0868,-1.0038,0;9.9126,-.0191,0;1.9834,.4289,0;1.4822,-.4364,0;8.1173,-1.3521,0;7.9432,-.3673,0;6.1479,-1.7003,0;5.9737,-.7156,0;9.102,-1.1779,0;6.9585,-.5415,0;1.1806,-2.6982,0;7.5181,.3191,0;4.6593,1.5286,0;7.6896,-2.1893,0;4.5069,-1.9831,0;
Duplicates	CHEMBL112257_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112257_s0_p7.sdf