CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01348_p7 (1540)

Formula C₂₂H₃₀N₂O₅S₂

MW 466.61

InChIKey HRWCVUIFMSZDJS-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.3025

PSA 151.12

MR 128.632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.98536

PM7_Total_Energy_ev -5309.28657

PM7_Electronic_Energy_ev -49126.84851

PM7_Dipole_Debye 6.78492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 446.76

PM7_COSMO_Volue_cubic_ang 554.22

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.4022428473690756

OPENEYE_Name (8~{S})-7-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2CC3(CC2C(=O)[O-])SCCS3)C

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)C)CCc1ccccc1

InChI 1/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/f/h23H

InChI_3D 1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/p+1/t15-,17-,18-/m0/s1

AuxInfo 1/1/N:16,17,20,1,2,3,4,5,18,19,12,13,10,11,21,6,22,14,8,7,9,15,24,23,26,25,28,27,29,30,31/E:(5,6)(7,8)(11,12)(26,27)(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s7s10;s10s11;;;s6;s18;s16;s8s17;s9s19;s8s11s14;s21s22;d7;d8;d9;s7;s9s20;s12s15;s13s15;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;/rC:3.0977,-8.5543,0;4.0104,-8.1457,0;2.284,-7.9729,0;4.1105,-7.1455,0;2.3841,-6.9727,0;3.2978,-6.5539,0;3.4332,2.7137,0;3.8951,-.5837,0;2.6015,-3.4693,0;2.1254,1.3043,0;2.1336,-.3137,0;;.0051,1.0001,0;3.0781,1.0001,0;1.5416,.4923,0;.2001,-2.3587,0;4.7906,-1.6783,0;3.3974,-5.5589,0;3.4969,-4.5639,0;1.1951,-2.4582,0;3.7956,-1.5788,0;3.5965,-3.5688,0;3.0832,0,0;3.696,-2.5738,0;4.3827,3.0275,0;4.8066,-.1724,0;2.0177,-4.2812,0;2.6867,3.379,0;2.1902,-2.5578,0;.9496,-.3137,0;.9578,1.3043,0;3.0479,-9.0519,0;4.4159,-8.4381,0;1.8286,-8.1793,0;4.5668,-6.9412,0;1.9773,-6.6821,0;1.6911,1.5521,0;2.3265,1.7621,0;2.3392,-.7695,0;1.7019,-.5659,0;-.1064,-.4886,0;-.497,.0548,0;-.4924,.9504,0;-.0964,1.4897,0;3.5756,.9504,0;.2499,-1.8612,0;.1503,-2.8562,0;-.2974,-2.3089,0;4.8404,-1.1808,0;4.7408,-2.1758,0;5.2881,-1.7281,0;3.8949,-5.6087,0;2.8999,-5.5091,0;3.9944,-4.6136,0;2.9994,-4.5141,0;1.1453,-2.9557,0;1.2449,-1.9607,0;3.2981,-1.529,0;4.094,-3.6186,0;3.1985,-2.524,0;4.1936,-2.6236,0;

Duplicates DB01348_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p7.sdf

Formula	C₂₂H₃₀N₂O₅S₂
MW	466.61
InChIKey	HRWCVUIFMSZDJS-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.3025
PSA	151.12
MR	128.632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.98536
PM7_Total_Energy_ev	-5309.28657
PM7_Electronic_Energy_ev	-49126.84851
PM7_Dipole_Debye	6.78492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	446.76
PM7_COSMO_Volue_cubic_ang	554.22
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.4022428473690756
OPENEYE_Name	(8~{S})-7-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2CC3(CC2C(=O)[O-])SCCS3)C
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)C)CCc1ccccc1
InChI	1/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/f/h23H
InChI_3D	1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/p+1/t15-,17-,18-/m0/s1
AuxInfo	1/1/N:16,17,20,1,2,3,4,5,18,19,12,13,10,11,21,6,22,14,8,7,9,15,24,23,26,25,28,27,29,30,31/E:(5,6)(7,8)(11,12)(26,27)(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s7s10;s10s11;;;s6;s18;s16;s8s17;s9s19;s8s11s14;s21s22;d7;d8;d9;s7;s9s20;s12s15;s13s15;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;/rC:3.0977,-8.5543,0;4.0104,-8.1457,0;2.284,-7.9729,0;4.1105,-7.1455,0;2.3841,-6.9727,0;3.2978,-6.5539,0;3.4332,2.7137,0;3.8951,-.5837,0;2.6015,-3.4693,0;2.1254,1.3043,0;2.1336,-.3137,0;;.0051,1.0001,0;3.0781,1.0001,0;1.5416,.4923,0;.2001,-2.3587,0;4.7906,-1.6783,0;3.3974,-5.5589,0;3.4969,-4.5639,0;1.1951,-2.4582,0;3.7956,-1.5788,0;3.5965,-3.5688,0;3.0832,0,0;3.696,-2.5738,0;4.3827,3.0275,0;4.8066,-.1724,0;2.0177,-4.2812,0;2.6867,3.379,0;2.1902,-2.5578,0;.9496,-.3137,0;.9578,1.3043,0;3.0479,-9.0519,0;4.4159,-8.4381,0;1.8286,-8.1793,0;4.5668,-6.9412,0;1.9773,-6.6821,0;1.6911,1.5521,0;2.3265,1.7621,0;2.3392,-.7695,0;1.7019,-.5659,0;-.1064,-.4886,0;-.497,.0548,0;-.4924,.9504,0;-.0964,1.4897,0;3.5756,.9504,0;.2499,-1.8612,0;.1503,-2.8562,0;-.2974,-2.3089,0;4.8404,-1.1808,0;4.7408,-2.1758,0;5.2881,-1.7281,0;3.8949,-5.6087,0;2.8999,-5.5091,0;3.9944,-4.6136,0;2.9994,-4.5141,0;1.1453,-2.9557,0;1.2449,-1.9607,0;3.2981,-1.529,0;4.094,-3.6186,0;3.1985,-2.524,0;4.1936,-2.6236,0;
Duplicates	DB01348_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p7.sdf