CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107797 (8346)

Formula C₂₀H₂₅N₃O₇S

MW 451.49

InChIKey KDCSFIBNJZGFOE-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.5677

PSA 150.49

MR 113.758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.85931

PM7_Total_Energy_ev -5596.57063

PM7_Electronic_Energy_ev -51422.7252

PM7_Dipole_Debye 7.67274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 377.97

PM7_COSMO_Volue_cubic_ang 533.23

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 3.2211778432410965

OPENEYE_Name (2~{R})-2-[(2~{S})-2-[[2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]acetyl]amino]propanoyl]oxypropanoic acid

SMILES c1cc2c(cccc2S(=O)(=O)NCC(=O)NC(C(=O)OC(C(=O)O)C)C)c(c1)N(C)C

Canonical_SMILES O=C(N[C@H](C(=O)O[C@@H](C(=O)O)C)C)CNS(=O)(=O)c1cccc2c1cccc2N(C)C

InChI 1/C20H25N3O7S/c1-12(20(27)30-13(2)19(25)26)22-18(24)11-21-31(28,29)17-10-6-7-14-15(17)8-5-9-16(14)23(3)4/h5-10,12-13,21H,11H2,1-4H3,(H,22,24)(H,25,26)/f/h22,25H

InChI_3D 1S/C20H25N3O7S/c1-12(20(27)30-13(2)19(25)26)22-18(24)11-21-31(28,29)17-10-6-7-14-15(17)8-5-9-16(14)23(3)4/h5-10,12-13,21H,11H2,1-4H3,(H,22,24)(H,25,26)/t12-,13+/m0/s1

AuxInfo 1/1/N:14,15,16,17,1,2,4,3,5,6,18,19,20,7,8,9,10,11,13,12,22,21,23,24,26,29,25,27,28,30,31/E:(3,4)(25,26)(28,29)/F:14,15,16,17,1,2,4,3,5,6,18,19,20,7,8,9,10,11,13,12,22,21,23,24,29,26,25,27,28,30,31/E:(3,4)(28,29)/CRV:31.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;;;;s11;s12s14;s13s15;s11s19;s18;s9s16s17;d11;d12;d13;;;s13;s12s20;s10s22d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s29;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;4.3232,5.267,0;4.6829,7.634,0;4.176,10.2307,0;6.0499,7.2716,0;5.543,9.8684,0;1.7334,-1.9981,0;.0014,-1.9975,0;3.4585,4.7647,0;5.1852,6.7693,0;4.6783,9.3661,0;4.3206,6.267,0;2.5939,4.2624,0;.8676,-1.4978,0;5.1906,4.7693,0;3.6829,7.6313,0;4.6737,11.0981,0;1.5965,3.2597,0;3.5965,3.2651,0;3.176,10.2281,0;5.1806,8.5014,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;6.3011,6.8393,0;5.7988,7.704,0;6.4823,7.5228,0;5.2918,10.3007,0;5.7941,9.436,0;5.9753,10.1195,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;3.7097,4.3324,0;3.2074,5.197,0;5.4364,6.337,0;4.246,9.1149,0;3.8869,6.5159,0;2.1602,4.5112,0;2.9248,10.6604,0;

Duplicates CHEMBL107797

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107797.sdf

Formula	C₂₀H₂₅N₃O₇S
MW	451.49
InChIKey	KDCSFIBNJZGFOE-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.5677
PSA	150.49
MR	113.758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.85931
PM7_Total_Energy_ev	-5596.57063
PM7_Electronic_Energy_ev	-51422.7252
PM7_Dipole_Debye	7.67274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	377.97
PM7_COSMO_Volue_cubic_ang	533.23
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	3.2211778432410965
OPENEYE_Name	(2~{R})-2-[(2~{S})-2-[[2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]acetyl]amino]propanoyl]oxypropanoic acid
SMILES	c1cc2c(cccc2S(=O)(=O)NCC(=O)NC(C(=O)OC(C(=O)O)C)C)c(c1)N(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)O[C@@H](C(=O)O)C)C)CNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	1/C20H25N3O7S/c1-12(20(27)30-13(2)19(25)26)22-18(24)11-21-31(28,29)17-10-6-7-14-15(17)8-5-9-16(14)23(3)4/h5-10,12-13,21H,11H2,1-4H3,(H,22,24)(H,25,26)/f/h22,25H
InChI_3D	1S/C20H25N3O7S/c1-12(20(27)30-13(2)19(25)26)22-18(24)11-21-31(28,29)17-10-6-7-14-15(17)8-5-9-16(14)23(3)4/h5-10,12-13,21H,11H2,1-4H3,(H,22,24)(H,25,26)/t12-,13+/m0/s1
AuxInfo	1/1/N:14,15,16,17,1,2,4,3,5,6,18,19,20,7,8,9,10,11,13,12,22,21,23,24,26,29,25,27,28,30,31/E:(3,4)(25,26)(28,29)/F:14,15,16,17,1,2,4,3,5,6,18,19,20,7,8,9,10,11,13,12,22,21,23,24,29,26,25,27,28,30,31/E:(3,4)(28,29)/CRV:31.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;;;;s11;s12s14;s13s15;s11s19;s18;s9s16s17;d11;d12;d13;;;s13;s12s20;s10s22d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s29;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;4.3232,5.267,0;4.6829,7.634,0;4.176,10.2307,0;6.0499,7.2716,0;5.543,9.8684,0;1.7334,-1.9981,0;.0014,-1.9975,0;3.4585,4.7647,0;5.1852,6.7693,0;4.6783,9.3661,0;4.3206,6.267,0;2.5939,4.2624,0;.8676,-1.4978,0;5.1906,4.7693,0;3.6829,7.6313,0;4.6737,11.0981,0;1.5965,3.2597,0;3.5965,3.2651,0;3.176,10.2281,0;5.1806,8.5014,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;6.3011,6.8393,0;5.7988,7.704,0;6.4823,7.5228,0;5.2918,10.3007,0;5.7941,9.436,0;5.9753,10.1195,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;3.7097,4.3324,0;3.2074,5.197,0;5.4364,6.337,0;4.246,9.1149,0;3.8869,6.5159,0;2.1602,4.5112,0;2.9248,10.6604,0;
Duplicates	CHEMBL107797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107797.sdf