CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01348_p0 (1539)

Formula C₂₂H₃₀N₂O₅S₂

MW 466.61

InChIKey HRWCVUIFMSZDJS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 2.7196

PSA 146.54

MR 127.374

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.27616

PM7_Total_Energy_ev -5310.46177

PM7_Electronic_Energy_ev -48621.06917

PM7_Dipole_Debye 6.8292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 447.28

PM7_COSMO_Volue_cubic_ang 563.68

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.959734201640135

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

SMILES c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2CC3(CC2C(=O)O)SCCS3)C

Canonical_SMILES CCOC(=O)[C@@H](N[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/h26H

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)/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:16,17,20,1,2,3,4,5,18,19,12,13,10,11,21,6,22,14,8,7,9,15,24,23,26,28,25,27,29,30,31/E:(5,6)(7,8)(11,12)(30,31)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:10.0515,-4.2289,0;10.1539,-3.2341,0;9.1412,-4.6429,0;9.3378,-2.6474,0;8.325,-4.0561,0;8.4192,-3.0554,0;3.4332,2.7137,0;4.5041,-1.0215,0;5.1714,-.7204,0;2.1254,1.3043,0;2.1336,-.3137,0;;.0051,1.0001,0;3.0781,1.0001,0;1.5416,.4923,0;7.0939,1.0972,0;4.305,-3.0116,0;7.6072,-2.4716,0;6.7953,-1.8879,0;6.1824,.6859,0;4.4046,-2.0166,0;5.9833,-1.3042,0;3.0832,0,0;5.3996,-2.1161,0;2.6867,3.379,0;5.4156,-.6102,0;4.2599,-1.1317,0;4.3827,3.0275,0;5.2709,.2746,0;.9496,-.3137,0;.9578,1.3043,0;10.4575,-4.5208,0;10.61,-3.0291,0;9.0921,-5.1404,0;9.389,-2.15,0;7.8699,-4.2631,0;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;6.8883,1.5529,0;7.2996,.6414,0;7.5497,1.3028,0;4.8025,-3.0614,0;3.8075,-2.9618,0;4.2552,-3.5091,0;7.8991,-2.0657,0;7.3153,-2.8776,0;7.0871,-1.4819,0;6.5034,-2.2939,0;6.3881,.2301,0;5.9768,1.1416,0;3.907,-1.9668,0;6.2752,-.8982,0;5.6052,-2.5719,0;4.4842,3.5171,0;

Duplicates DB01348_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p0.sdf

Formula	C₂₂H₃₀N₂O₅S₂
MW	466.61
InChIKey	HRWCVUIFMSZDJS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	2.7196
PSA	146.54
MR	127.374
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.27616
PM7_Total_Energy_ev	-5310.46177
PM7_Electronic_Energy_ev	-48621.06917
PM7_Dipole_Debye	6.8292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	447.28
PM7_COSMO_Volue_cubic_ang	563.68
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.959734201640135
OPENEYE_Name	(8~{S})-7-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2CC3(CC2C(=O)O)SCCS3)C
Canonical_SMILES	CCOC(=O)[C@@H](N[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/h26H
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)/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:16,17,20,1,2,3,4,5,18,19,12,13,10,11,21,6,22,14,8,7,9,15,24,23,26,28,25,27,29,30,31/E:(5,6)(7,8)(11,12)(30,31)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:10.0515,-4.2289,0;10.1539,-3.2341,0;9.1412,-4.6429,0;9.3378,-2.6474,0;8.325,-4.0561,0;8.4192,-3.0554,0;3.4332,2.7137,0;4.5041,-1.0215,0;5.1714,-.7204,0;2.1254,1.3043,0;2.1336,-.3137,0;;.0051,1.0001,0;3.0781,1.0001,0;1.5416,.4923,0;7.0939,1.0972,0;4.305,-3.0116,0;7.6072,-2.4716,0;6.7953,-1.8879,0;6.1824,.6859,0;4.4046,-2.0166,0;5.9833,-1.3042,0;3.0832,0,0;5.3996,-2.1161,0;2.6867,3.379,0;5.4156,-.6102,0;4.2599,-1.1317,0;4.3827,3.0275,0;5.2709,.2746,0;.9496,-.3137,0;.9578,1.3043,0;10.4575,-4.5208,0;10.61,-3.0291,0;9.0921,-5.1404,0;9.389,-2.15,0;7.8699,-4.2631,0;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;6.8883,1.5529,0;7.2996,.6414,0;7.5497,1.3028,0;4.8025,-3.0614,0;3.8075,-2.9618,0;4.2552,-3.5091,0;7.8991,-2.0657,0;7.3153,-2.8776,0;7.0871,-1.4819,0;6.5034,-2.2939,0;6.3881,.2301,0;5.9768,1.1416,0;3.907,-1.9668,0;6.2752,-.8982,0;5.6052,-2.5719,0;4.4842,3.5171,0;
Duplicates	DB01348_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01348_p0.sdf