CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103799_s0_p7 (3911)

Formula C₂₆H₃₄N₅O₅S₂

MW 560.71

InChIKey KLVDPNOXBOQBQN-FCVRZZIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.08

logP 1.3584

PSA 215.37

MR 159.034

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.97944

PM7_Total_Energy_ev -6405.6016

PM7_Electronic_Energy_ev -69149.89183

PM7_Dipole_Debye 20.49941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -4.311

PM7_COSMO_Area_square_ang 495.66

PM7_COSMO_Volue_cubic_ang 650.13

PM7_Electron_Affinity_ev 4.311

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 5.41

PM7_Global_Hardness_ev 2.705

PM7_Global_Softness_ev 0.36968576709796674

PM7_Chemical_Potential_ev -7.016

PM7_Electronigativity_ev 7.016

PM7_Back_Donation_Energy_ev -0.67625

PM7_Electrophilicity_ev 9.098753419593345

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

SMILES c1ccc(cc1)C2c3ccccc3N(C(=O)C([NH2+]2)N(C(=O)C(CS)[NH3+])C)CC(=O)NC(C(=O)[O-])CCSC

Canonical_SMILES CSCC[C@H](C(=O)O)NC(=O)CN1C(=O)[C@@H]([NH2+][C@H](c2c1cccc2)c1ccccc1)N(C(=O)[C@@H](CS)[NH3+])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)/p+1/fC26H34N5O5S2/h27-29H/q+1

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)/p+2/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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s27;s29;/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;4.4251,3.7108,0;-1.1402,4.4909,0;2.6022,-.0243,0;3.7246,1.4039,0;5.791,2.6458,0;-2.0089,8.5214,0;1.6379,3.0716,0;-.6844,5.8296,0;-1.1259,6.7269,0;4.2513,5.1143,0;5.0399,4.4994,0;-.2429,4.9324,0;3.5069,.4226,0;2.0794,2.1743,0;5.6548,5.2881,0;.1986,4.0351,0;4.8006,2.784,0;3.5119,3.0868,0;1.7527,4.7998,0;3.4347,3.849,0;-1.9711,5.0472,0;-1.2064,3.4931,0;3.4627,5.7292,0;-1.5674,7.6242,0;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;5.7219,2.1506,0;5.8601,3.141,0;6.2862,2.5767,0;-2.4575,8.3007,0;-1.5602,8.7422,0;-2.2296,8.9701,0;1.1893,2.8508,0;2.0865,3.2923,0;-.2358,6.0504,0;-1.133,5.6089,0;-1.5745,6.5062,0;-.6772,6.9477,0;4.5587,5.5086,0;3.9439,4.72,0;5.4343,4.192,0;.2057,5.1531,0;4.0069,.4263,0;5.2605,5.5955,0;6.0491,4.9806,0;-.0795,3.6196,0;3.5318,6.2244,0;3.6224,-.0639,0;5.9622,5.6824,0;

Duplicates CHEMBL103799_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p7.sdf

Formula	C₂₆H₃₄N₅O₅S₂
MW	560.71
InChIKey	KLVDPNOXBOQBQN-FCVRZZIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.08
logP	1.3584
PSA	215.37
MR	159.034
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.97944
PM7_Total_Energy_ev	-6405.6016
PM7_Electronic_Energy_ev	-69149.89183
PM7_Dipole_Debye	20.49941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-4.311
PM7_COSMO_Area_square_ang	495.66
PM7_COSMO_Volue_cubic_ang	650.13
PM7_Electron_Affinity_ev	4.311
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	5.41
PM7_Global_Hardness_ev	2.705
PM7_Global_Softness_ev	0.36968576709796674
PM7_Chemical_Potential_ev	-7.016
PM7_Electronigativity_ev	7.016
PM7_Back_Donation_Energy_ev	-0.67625
PM7_Electrophilicity_ev	9.098753419593345
OPENEYE_Name	(2~{R})-2-[[2-[(3~{S},5~{S})-3-[[(2~{S})-2-azaniumyl-3-sulfanyl-propanoyl]-methyl-amino]-2-oxo-5-phenyl-4,5-dihydro-3~{H}-1,4-benzodiazepin-4-ium-1-yl]acetyl]amino]-4-methylsulfanyl-butanoate
SMILES	c1ccc(cc1)C2c3ccccc3N(C(=O)C([NH2+]2)N(C(=O)C(CS)[NH3+])C)CC(=O)NC(C(=O)[O-])CCSC
Canonical_SMILES	CSCC[C@H](C(=O)O)NC(=O)CN1C(=O)[C@@H]([NH2+][C@H](c2c1cccc2)c1ccccc1)N(C(=O)[C@@H](CS)[NH3+])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)/p+1/fC26H34N5O5S2/h27-29H/q+1
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)/p+2/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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s27;s29;/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;4.4251,3.7108,0;-1.1402,4.4909,0;2.6022,-.0243,0;3.7246,1.4039,0;5.791,2.6458,0;-2.0089,8.5214,0;1.6379,3.0716,0;-.6844,5.8296,0;-1.1259,6.7269,0;4.2513,5.1143,0;5.0399,4.4994,0;-.2429,4.9324,0;3.5069,.4226,0;2.0794,2.1743,0;5.6548,5.2881,0;.1986,4.0351,0;4.8006,2.784,0;3.5119,3.0868,0;1.7527,4.7998,0;3.4347,3.849,0;-1.9711,5.0472,0;-1.2064,3.4931,0;3.4627,5.7292,0;-1.5674,7.6242,0;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;5.7219,2.1506,0;5.8601,3.141,0;6.2862,2.5767,0;-2.4575,8.3007,0;-1.5602,8.7422,0;-2.2296,8.9701,0;1.1893,2.8508,0;2.0865,3.2923,0;-.2358,6.0504,0;-1.133,5.6089,0;-1.5745,6.5062,0;-.6772,6.9477,0;4.5587,5.5086,0;3.9439,4.72,0;5.4343,4.192,0;.2057,5.1531,0;4.0069,.4263,0;5.2605,5.5955,0;6.0491,4.9806,0;-.0795,3.6196,0;3.5318,6.2244,0;3.6224,-.0639,0;5.9622,5.6824,0;
Duplicates	CHEMBL103799_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103799_s0_p7.sdf