CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109963_s0_p7 (10745)

Formula C₃₃H₄₃N₃O₆S₂

MW 641.84

InChIKey PHJAQQYVZYKVSA-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.44

logP 4.5557

PSA 167.76

MR 178.797

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.93619

PM7_Total_Energy_ev -7316.68368

PM7_Electronic_Energy_ev -81101.79722

PM7_Dipole_Debye 31.01384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.724

PM7_LUMO_Energy_ev -1.985

PM7_COSMO_Area_square_ang 586.21

PM7_COSMO_Volue_cubic_ang 793.04

PM7_Electron_Affinity_ev 1.985

PM7_Ionization_Energy_ev 7.724

PM7_Energy_Gap_ev 5.739

PM7_Global_Hardness_ev 2.8695

PM7_Global_Softness_ev 0.3484927687750479

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -0.717375

PM7_Electrophilicity_ev 4.106319959923332

OPENEYE_Name (2~{S})-2-[[2-[(~{R})-[(2~{S},3~{R})-2-[(2-benzylsulfonylacetyl)amino]-3-methyl-pentyl]-(1-naphthylmethyl)ammonio]acetyl]amino]-4-methylsulfanyl-butanoate

SMILES c1ccc(cc1)CS(=O)(=O)CC(=O)NC(C[NH+](Cc2cccc3c2cccc3)CC(=O)NC(C(=O)[O-])CCSC)C(C)CC

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)C[N@H+](Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)CS(=O)(=O)Cc1ccccc1

InChI 1/C33H43N3O6S2/c1-4-24(2)30(35-32(38)23-44(41,42)22-25-11-6-5-7-12-25)20-36(21-31(37)34-29(33(39)40)17-18-43-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-30H,4,17-23H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/f/h34-36H

InChI_3D 1S/C33H43N3O6S2/c1-4-24(2)30(35-32(38)23-44(41,42)22-25-11-6-5-7-12-25)20-36(21-31(37)34-29(33(39)40)17-18-43-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-30H,4,17-23H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/p+1/t24-,29+,30-/m1/s1

AuxInfo 1/1/N:20,21,22,27,1,4,5,2,3,6,10,11,7,9,12,8,28,30,23,29,25,24,26,32,15,13,16,14,31,33,17,18,19,34,35,36,37,38,39,42,40,41,43,44/E:(6,7)(11,12)(39,40)(41,42)/F:m/E:m/CRV:44.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;;;;s16;s15;s17;s18;s20;;;s28;s19s28;s21s27;s29s32;s17s31;s18s33;s23s25s29;d17;d18;d19;;;s19;s22s30;s24s26d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;/rC:1.4398,11.7697,0;;0,1.0057,0;.5737,11.2699,0;2.3086,11.2746,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;.5763,10.2647,0;2.3113,10.2694,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;1.4452,9.7593,0;2.6012,1.5124,0;4.5938,4.2677,0;1.4559,5.7594,0;6.0889,6.1378,0;-2.4061,4.249,0;-.4035,3.2544,0;10.0915,5.1484,0;2.5965,3.2624,0;1.4479,8.7593,0;3.5938,4.2651,0;1.4532,6.7594,0;-1.4061,4.2517,0;7.0915,5.1404,0;1.5939,4.2597,0;8.0915,5.1431,0;6.0915,5.1378,0;-.4061,4.2544,0;.5939,4.257,0;5.0915,5.1351,0;.5912,5.257,0;2.5939,4.2624,0;5.0962,3.403,0;2.3232,5.2617,0;6.9535,6.6401,0;.4505,7.7567,0;2.4505,7.762,0;5.2215,6.6354,0;9.0915,5.1458,0;1.4505,7.7593,0;1.4385,12.2697,0;-.4327,-.2506,0;-.4337,1.2544,0;.1403,11.5194,0;2.7406,11.5263,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.1433,10.0148,0;2.7457,10.0218,0;3.9064,1.258,0;-2.4048,3.749,0;-2.4075,4.749,0;-2.9061,4.2477,0;.0965,3.2557,0;-.9035,3.253,0;-.4021,2.7544,0;10.0902,5.6484,0;10.0928,4.6485,0;10.5915,5.1498,0;3.0965,3.2637,0;2.0965,3.2611,0;.9479,8.758,0;1.9479,8.7607,0;3.5925,4.7651,0;3.5952,3.7651,0;1.9532,6.7607,0;.9532,6.758,0;-1.4075,4.7517,0;-1.4048,3.7517,0;7.0929,4.6404,0;7.0902,5.6404,0;1.5952,3.7597,0;1.5925,4.7597,0;8.0902,5.6431,0;8.0929,4.6431,0;6.0929,4.6378,0;-.4075,4.7544,0;.5952,3.757,0;4.8404,5.5674,0;.1575,5.5059,0;2.5925,4.7624,0;

Duplicates CHEMBL109963_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p7.sdf

Formula	C₃₃H₄₃N₃O₆S₂
MW	641.84
InChIKey	PHJAQQYVZYKVSA-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.44
logP	4.5557
PSA	167.76
MR	178.797
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.93619
PM7_Total_Energy_ev	-7316.68368
PM7_Electronic_Energy_ev	-81101.79722
PM7_Dipole_Debye	31.01384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.724
PM7_LUMO_Energy_ev	-1.985
PM7_COSMO_Area_square_ang	586.21
PM7_COSMO_Volue_cubic_ang	793.04
PM7_Electron_Affinity_ev	1.985
PM7_Ionization_Energy_ev	7.724
PM7_Energy_Gap_ev	5.739
PM7_Global_Hardness_ev	2.8695
PM7_Global_Softness_ev	0.3484927687750479
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-0.717375
PM7_Electrophilicity_ev	4.106319959923332
OPENEYE_Name	(2~{S})-2-[[2-[(~{R})-[(2~{S},3~{R})-2-[(2-benzylsulfonylacetyl)amino]-3-methyl-pentyl]-(1-naphthylmethyl)ammonio]acetyl]amino]-4-methylsulfanyl-butanoate
SMILES	c1ccc(cc1)CS(=O)(=O)CC(=O)NC(C[NH+](Cc2cccc3c2cccc3)CC(=O)NC(C(=O)[O-])CCSC)C(C)CC
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)C[N@H+](Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)CS(=O)(=O)Cc1ccccc1
InChI	1/C33H43N3O6S2/c1-4-24(2)30(35-32(38)23-44(41,42)22-25-11-6-5-7-12-25)20-36(21-31(37)34-29(33(39)40)17-18-43-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-30H,4,17-23H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/f/h34-36H
InChI_3D	1S/C33H43N3O6S2/c1-4-24(2)30(35-32(38)23-44(41,42)22-25-11-6-5-7-12-25)20-36(21-31(37)34-29(33(39)40)17-18-43-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-30H,4,17-23H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/p+1/t24-,29+,30-/m1/s1
AuxInfo	1/1/N:20,21,22,27,1,4,5,2,3,6,10,11,7,9,12,8,28,30,23,29,25,24,26,32,15,13,16,14,31,33,17,18,19,34,35,36,37,38,39,42,40,41,43,44/E:(6,7)(11,12)(39,40)(41,42)/F:m/E:m/CRV:44.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;;;;s16;s15;s17;s18;s20;;;s28;s19s28;s21s27;s29s32;s17s31;s18s33;s23s25s29;d17;d18;d19;;;s19;s22s30;s24s26d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;/rC:1.4398,11.7697,0;;0,1.0057,0;.5737,11.2699,0;2.3086,11.2746,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;.5763,10.2647,0;2.3113,10.2694,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;1.4452,9.7593,0;2.6012,1.5124,0;4.5938,4.2677,0;1.4559,5.7594,0;6.0889,6.1378,0;-2.4061,4.249,0;-.4035,3.2544,0;10.0915,5.1484,0;2.5965,3.2624,0;1.4479,8.7593,0;3.5938,4.2651,0;1.4532,6.7594,0;-1.4061,4.2517,0;7.0915,5.1404,0;1.5939,4.2597,0;8.0915,5.1431,0;6.0915,5.1378,0;-.4061,4.2544,0;.5939,4.257,0;5.0915,5.1351,0;.5912,5.257,0;2.5939,4.2624,0;5.0962,3.403,0;2.3232,5.2617,0;6.9535,6.6401,0;.4505,7.7567,0;2.4505,7.762,0;5.2215,6.6354,0;9.0915,5.1458,0;1.4505,7.7593,0;1.4385,12.2697,0;-.4327,-.2506,0;-.4337,1.2544,0;.1403,11.5194,0;2.7406,11.5263,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.1433,10.0148,0;2.7457,10.0218,0;3.9064,1.258,0;-2.4048,3.749,0;-2.4075,4.749,0;-2.9061,4.2477,0;.0965,3.2557,0;-.9035,3.253,0;-.4021,2.7544,0;10.0902,5.6484,0;10.0928,4.6485,0;10.5915,5.1498,0;3.0965,3.2637,0;2.0965,3.2611,0;.9479,8.758,0;1.9479,8.7607,0;3.5925,4.7651,0;3.5952,3.7651,0;1.9532,6.7607,0;.9532,6.758,0;-1.4075,4.7517,0;-1.4048,3.7517,0;7.0929,4.6404,0;7.0902,5.6404,0;1.5952,3.7597,0;1.5925,4.7597,0;8.0902,5.6431,0;8.0929,4.6431,0;6.0929,4.6378,0;-.4075,4.7544,0;.5952,3.757,0;4.8404,5.5674,0;.1575,5.5059,0;2.5925,4.7624,0;
Duplicates	CHEMBL109963_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p7.sdf