CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103799_s0_p0 (3910)

Formula C₂₆H₃₃N₅O₅S₂

MW 559.7

InChIKey KLVDPNOXBOQBQN-IJJXNJKENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.79

logP 2.5613

PSA 209.17

MR 156.814

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.92283

PM7_Total_Energy_ev -6400.0237

PM7_Electronic_Energy_ev -67575.60038

PM7_Dipole_Debye 2.86533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 488.87

PM7_COSMO_Volue_cubic_ang 670.48

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.699675624110723

OPENEYE_Name (2~{R})-2-[[2-[(3~{S},5~{S})-3-[[(2~{S})-2-amino-3-sulfanyl-propanoyl]-methyl-amino]-2-oxo-5-phenyl-4,5-dihydro-3~{H}-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanyl-butanoic acid

SMILES c1ccc(cc1)C2c3ccccc3N(C(=O)C(N2)N(C(=O)C(CS)N)C)CC(=O)NC(C(=O)O)CCSC

Canonical_SMILES CSCC[C@H](C(=O)O)NC(=O)CN1C(=O)[C@@H](N[C@H](c2c1cccc2)c1ccccc1)N(C(=O)[C@@H](CS)N)C

InChI 1/C26H33N5O5S2/c1-30(24(33)18(27)15-37)23-25(34)31(14-21(32)28-19(26(35)36)12-13-38-2)20-11-7-6-10-17(20)22(29-23)16-8-4-3-5-9-16/h3-11,18-19,22-23,29,37H,12-15,27H2,1-2H3,(H,28,32)(H,35,36)/f/h28,35H

InChI_3D 1S/C26H33N5O5S2/c1-30(24(33)18(27)15-37)23-25(34)31(14-21(32)28-19(26(35)36)12-13-38-2)20-11-7-6-10-17(20)22(29-23)16-8-4-3-5-9-16/h3-11,18-19,22-23,29,37H,12-15,27H2,1-2H3,(H,28,32)(H,35,36)/t18-,19-,22+,23+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,22,23,21,24,10,11,25,26,12,14,17,18,15,13,16,29,30,27,31,28,33,34,32,35,36,37,38/E:(4,5)(8,9)(35,36)/F:19,20,1,2,3,4,5,6,7,8,9,22,23,21,24,10,11,25,26,12,14,17,18,15,13,16,29,30,27,31,28,33,34,32,36,35,37,38/E:(4,5)(8,9)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s10s11;s13;;;s14;;s22;;s15s24;s16s22;s17s18;s12s13s21;s25;s14s26;s15s18s19;d13;d14;d15;d16;s16;s24;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s29;s30;s36;s37;/rC:4.978,-2.9391,0;3.9913,-3.1016,0;5.3361,-2.0054,0;;-.2322,.9784,0;3.3562,-2.3224,0;4.701,-1.2262,0;.9648,-.2906,0;.5003,1.6662,0;3.7079,-1.3808,0;1.6906,.4013,0;1.4584,1.3796,0;3.0873,2.1814,0;1.1964,3.9688,0;5.791,2.6458,0;.8697,6.5943,0;2.6022,-.0243,0;3.7246,1.4039,0;4.4251,3.7108,0;4.9003,7.4631,0;1.6379,3.0716,0;2.2085,6.1386,0;3.1057,6.5801,0;6.5421,.7922,0;6.1666,1.719,0;1.3112,5.6971,0;3.5069,.4226,0;2.0794,2.1743,0;7.0934,2.0946,0;1.7527,4.7998,0;4.8006,2.784,0;3.5119,3.0868,0;.1986,4.0351,0;6.4059,3.4345,0;1.426,7.4253,0;-.1281,6.6606,0;6.9176,-.1346,0;4.003,7.0216,0;5.2939,-3.3267,0;3.8143,-3.5692,0;5.8298,-1.9263,0;-.3639,-.3429,0;-.711,1.1223,0;2.8628,-2.4036,0;4.8801,-.7594,0;1.081,-.7769,0;.3855,2.1528,0;2.2949,-.4187,0;4.1769,1.1908,0;3.9617,3.523,0;4.8885,3.8986,0;4.2373,4.1742,0;4.6795,7.9117,0;5.121,7.0144,0;5.3489,7.6838,0;2.0865,3.2923,0;1.1893,2.8508,0;2.4292,5.6899,0;1.9877,6.5872,0;2.885,7.0287,0;3.3265,6.1314,0;7.0055,.98,0;6.0787,.6044,0;5.7032,1.5313,0;.8626,5.4763,0;3.9003,.114,0;7.1625,2.5898,0;7.4877,1.7871,0;2.2516,4.7667,0;-.3488,7.1092,0;7.4129,-.2037,0;

Duplicates CHEMBL103799_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p0.sdf

Formula	C₂₆H₃₃N₅O₅S₂
MW	559.7
InChIKey	KLVDPNOXBOQBQN-IJJXNJKENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.79
logP	2.5613
PSA	209.17
MR	156.814
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.92283
PM7_Total_Energy_ev	-6400.0237
PM7_Electronic_Energy_ev	-67575.60038
PM7_Dipole_Debye	2.86533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	488.87
PM7_COSMO_Volue_cubic_ang	670.48
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.699675624110723
OPENEYE_Name	(2~{R})-2-[[2-[(3~{S},5~{S})-3-[[(2~{S})-2-amino-3-sulfanyl-propanoyl]-methyl-amino]-2-oxo-5-phenyl-4,5-dihydro-3~{H}-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanyl-butanoic acid
SMILES	c1ccc(cc1)C2c3ccccc3N(C(=O)C(N2)N(C(=O)C(CS)N)C)CC(=O)NC(C(=O)O)CCSC
Canonical_SMILES	CSCC[C@H](C(=O)O)NC(=O)CN1C(=O)[C@@H](N[C@H](c2c1cccc2)c1ccccc1)N(C(=O)[C@@H](CS)N)C
InChI	1/C26H33N5O5S2/c1-30(24(33)18(27)15-37)23-25(34)31(14-21(32)28-19(26(35)36)12-13-38-2)20-11-7-6-10-17(20)22(29-23)16-8-4-3-5-9-16/h3-11,18-19,22-23,29,37H,12-15,27H2,1-2H3,(H,28,32)(H,35,36)/f/h28,35H
InChI_3D	1S/C26H33N5O5S2/c1-30(24(33)18(27)15-37)23-25(34)31(14-21(32)28-19(26(35)36)12-13-38-2)20-11-7-6-10-17(20)22(29-23)16-8-4-3-5-9-16/h3-11,18-19,22-23,29,37H,12-15,27H2,1-2H3,(H,28,32)(H,35,36)/t18-,19-,22+,23+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,22,23,21,24,10,11,25,26,12,14,17,18,15,13,16,29,30,27,31,28,33,34,32,35,36,37,38/E:(4,5)(8,9)(35,36)/F:19,20,1,2,3,4,5,6,7,8,9,22,23,21,24,10,11,25,26,12,14,17,18,15,13,16,29,30,27,31,28,33,34,32,36,35,37,38/E:(4,5)(8,9)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s10s11;s13;;;s14;;s22;;s15s24;s16s22;s17s18;s12s13s21;s25;s14s26;s15s18s19;d13;d14;d15;d16;s16;s24;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s29;s30;s36;s37;/rC:4.978,-2.9391,0;3.9913,-3.1016,0;5.3361,-2.0054,0;;-.2322,.9784,0;3.3562,-2.3224,0;4.701,-1.2262,0;.9648,-.2906,0;.5003,1.6662,0;3.7079,-1.3808,0;1.6906,.4013,0;1.4584,1.3796,0;3.0873,2.1814,0;1.1964,3.9688,0;5.791,2.6458,0;.8697,6.5943,0;2.6022,-.0243,0;3.7246,1.4039,0;4.4251,3.7108,0;4.9003,7.4631,0;1.6379,3.0716,0;2.2085,6.1386,0;3.1057,6.5801,0;6.5421,.7922,0;6.1666,1.719,0;1.3112,5.6971,0;3.5069,.4226,0;2.0794,2.1743,0;7.0934,2.0946,0;1.7527,4.7998,0;4.8006,2.784,0;3.5119,3.0868,0;.1986,4.0351,0;6.4059,3.4345,0;1.426,7.4253,0;-.1281,6.6606,0;6.9176,-.1346,0;4.003,7.0216,0;5.2939,-3.3267,0;3.8143,-3.5692,0;5.8298,-1.9263,0;-.3639,-.3429,0;-.711,1.1223,0;2.8628,-2.4036,0;4.8801,-.7594,0;1.081,-.7769,0;.3855,2.1528,0;2.2949,-.4187,0;4.1769,1.1908,0;3.9617,3.523,0;4.8885,3.8986,0;4.2373,4.1742,0;4.6795,7.9117,0;5.121,7.0144,0;5.3489,7.6838,0;2.0865,3.2923,0;1.1893,2.8508,0;2.4292,5.6899,0;1.9877,6.5872,0;2.885,7.0287,0;3.3265,6.1314,0;7.0055,.98,0;6.0787,.6044,0;5.7032,1.5313,0;.8626,5.4763,0;3.9003,.114,0;7.1625,2.5898,0;7.4877,1.7871,0;2.2516,4.7667,0;-.3488,7.1092,0;7.4129,-.2037,0;
Duplicates	CHEMBL103799_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p0.sdf