CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191711_p7 (2534042)

Formula C₂₃H₃₀N₂O₃S₂

MW 446.62

InChIKey MRGFQGKYDDVZDL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.4011

PSA 161.1

MR 129.553

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.64258

PM7_Total_Energy_ev -4841.4497

PM7_Electronic_Energy_ev -45801.96134

PM7_Dipole_Debye 4.1386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 426.24

PM7_COSMO_Volue_cubic_ang 549.5

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 2.6275781064698904

OPENEYE_Name (2~{S})-4-[5-[[[(2~{R})-2-amino-3-sulfanyl-propyl]ammonio]methyl]-2-phenyl-phenyl]-2-(2-methylsulfanylethyl)-4-oxo-butanoate

SMILES c1ccc(cc1)c2ccc(cc2C(=O)CC(C(=O)[O-])CCSC)C[NH2+]CC(CS)N

Canonical_SMILES CSCC[C@@H](C(=O)O)CC(=O)c1cc(C[NH2+]C[C@H](CS)N)ccc1c1ccccc1

InChI 1/C23H30N2O3S2/c1-30-10-9-18(23(27)28)12-22(26)21-11-16(13-25-14-19(24)15-29)7-8-20(21)17-5-3-2-4-6-17/h2-8,11,18-19,25,29H,9-10,12-15,24H2,1H3,(H,27,28)/f/h25H

InChI_3D 1S/C23H30N2O3S2/c1-30-10-9-18(23(27)28)12-22(26)21-11-16(13-25-14-19(24)15-29)7-8-20(21)17-5-3-2-4-6-17/h2-8,11,18-19,25,29H,9-10,12-15,24H2,1H3,(H,27,28)/p+1/t18-,19-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,18,20,8,17,16,19,21,12,9,22,23,10,11,13,14,24,25,26,27,28,29,30/E:(3,4)(5,6)(27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s8d10;s7d8;s11;;;s12;s13;;;s18;;s14s17s18;s19s21;s23;s16s19;d13;d14;s14;s21;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s29;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.2579,0;-.8675,5.2631,0;.8675,5.2631,0;0,2.0104,0;0,3.7604,0;.8675,4.2579,0;0,5.7708,0;1.7328,3.7566,0;3.965,3.8874,0;6.9333,6.7491,0;0,6.7708,0;2.5995,4.2554,0;4.333,5.2529,0;0,8.7708,0;5.1998,5.7516,0;0,10.7708,0;3.4663,4.7541,0;0,9.7708,0;-1,9.7708,0;0,7.7708,0;1.7313,2.7566,0;3.4638,3.0221,0;4.965,3.8859,0;0,11.7708,0;6.0665,6.2504,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.0073,0;-1.3012,5.5118,0;1.3012,5.5118,0;6.6839,7.1825,0;7.1827,6.3157,0;7.3667,6.9985,0;-.5,6.7708,0;.5,6.7708,0;2.3502,4.6888,0;2.8489,3.822,0;4.5824,4.8195,0;4.0837,5.6862,0;.5,8.7708,0;-.5,8.7708,0;4.9504,6.185,0;5.4492,5.3182,0;-.5,10.7708,0;.5,10.7708,0;3.2169,5.1875,0;.5,9.7708,0;-1.25,9.3378,0;-1.25,10.2038,0;-.5,7.7708,0;-.433,12.0208,0;.5,7.7708,0;

Duplicates CHEMBL5191711_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p7.sdf

Formula	C₂₃H₃₀N₂O₃S₂
MW	446.62
InChIKey	MRGFQGKYDDVZDL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.4011
PSA	161.1
MR	129.553
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.64258
PM7_Total_Energy_ev	-4841.4497
PM7_Electronic_Energy_ev	-45801.96134
PM7_Dipole_Debye	4.1386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	426.24
PM7_COSMO_Volue_cubic_ang	549.5
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	2.6275781064698904
OPENEYE_Name	(2~{S})-4-[5-[[[(2~{R})-2-amino-3-sulfanyl-propyl]ammonio]methyl]-2-phenyl-phenyl]-2-(2-methylsulfanylethyl)-4-oxo-butanoate
SMILES	c1ccc(cc1)c2ccc(cc2C(=O)CC(C(=O)[O-])CCSC)C[NH2+]CC(CS)N
Canonical_SMILES	CSCC[C@@H](C(=O)O)CC(=O)c1cc(C[NH2+]C[C@H](CS)N)ccc1c1ccccc1
InChI	1/C23H30N2O3S2/c1-30-10-9-18(23(27)28)12-22(26)21-11-16(13-25-14-19(24)15-29)7-8-20(21)17-5-3-2-4-6-17/h2-8,11,18-19,25,29H,9-10,12-15,24H2,1H3,(H,27,28)/f/h25H
InChI_3D	1S/C23H30N2O3S2/c1-30-10-9-18(23(27)28)12-22(26)21-11-16(13-25-14-19(24)15-29)7-8-20(21)17-5-3-2-4-6-17/h2-8,11,18-19,25,29H,9-10,12-15,24H2,1H3,(H,27,28)/p+1/t18-,19-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,18,20,8,17,16,19,21,12,9,22,23,10,11,13,14,24,25,26,27,28,29,30/E:(3,4)(5,6)(27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s8d10;s7d8;s11;;;s12;s13;;;s18;;s14s17s18;s19s21;s23;s16s19;d13;d14;s14;s21;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s29;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.2579,0;-.8675,5.2631,0;.8675,5.2631,0;0,2.0104,0;0,3.7604,0;.8675,4.2579,0;0,5.7708,0;1.7328,3.7566,0;3.965,3.8874,0;6.9333,6.7491,0;0,6.7708,0;2.5995,4.2554,0;4.333,5.2529,0;0,8.7708,0;5.1998,5.7516,0;0,10.7708,0;3.4663,4.7541,0;0,9.7708,0;-1,9.7708,0;0,7.7708,0;1.7313,2.7566,0;3.4638,3.0221,0;4.965,3.8859,0;0,11.7708,0;6.0665,6.2504,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.0073,0;-1.3012,5.5118,0;1.3012,5.5118,0;6.6839,7.1825,0;7.1827,6.3157,0;7.3667,6.9985,0;-.5,6.7708,0;.5,6.7708,0;2.3502,4.6888,0;2.8489,3.822,0;4.5824,4.8195,0;4.0837,5.6862,0;.5,8.7708,0;-.5,8.7708,0;4.9504,6.185,0;5.4492,5.3182,0;-.5,10.7708,0;.5,10.7708,0;3.2169,5.1875,0;.5,9.7708,0;-1.25,9.3378,0;-1.25,10.2038,0;-.5,7.7708,0;-.433,12.0208,0;.5,7.7708,0;
Duplicates	CHEMBL5191711_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p7.sdf