CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00886 (1021)

Formula C₁₉H₂₄N₂O₄S₂

MW 408.53

InChIKey LVRLSYPNFFBYCZ-UDFIBAKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.2698

PSA 150.81

MR 112.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.27144

PM7_Total_Energy_ev -4565.98257

PM7_Electronic_Energy_ev -38387.04103

PM7_Dipole_Debye 3.35189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 387.79

PM7_COSMO_Volue_cubic_ang 476.24

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.6952746228123114

OPENEYE_Name (4~{S},7~{S},10~{a}~{S})-5-oxo-4-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10~{a}-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

SMILES c1ccc(cc1)CC(C(=O)NC2C(=O)N3C(CCCC3SCC2)C(=O)O)S

Canonical_SMILES S[C@H](C(=O)N[C@H]1CCS[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)Cc1ccccc1

InChI 1/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/f/h20,24H

InChI_3D 1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,10,4,5,11,12,13,14,18,6,15,16,19,17,9,7,8,21,20,24,22,23,25,27,26/E:(2,3)(5,6)(24,25)/F:1,2,3,10,4,5,11,12,13,14,18,6,15,16,19,17,9,7,8,21,20,24,22,25,23,27,26/E:(2,3)(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s7s13;s8s11;s12;s6;s9s18;s7s16s17;s9s15;d7;d8;d9;s8;s14s17;s19;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s21;s25;s27;/rC:-6.451,3.3653,0;-6.1575,2.4093,0;-5.774,4.1014,0;-5.1772,2.1871,0;-4.7937,3.8792,0;-4.4903,2.921,0;1.429,1.1418,0;4.2179,2.3436,0;-1.5645,2.2578,0;3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;;.436,-.9143,0;.4384,.9159,0;3.0895,1.006,0;2.2192,-.5026,0;-3.515,2.6999,0;-2.5398,2.4789,0;2.222,.5029,0;-1.2683,1.3027,0;1.654,2.1161,0;3.8784,3.2842,0;-.8855,2.9919,0;5.2023,2.1673,0;1.4241,-1.1362,0;-2.3187,3.4541,0;-6.9386,3.4759,0;-6.4976,2.0428,0;-5.9228,4.5788,0;-5.0305,1.7091,0;-4.4553,4.2473,0;4.4494,-.4226,0;4.1255,-.9782,0;4.1326,.967,0;4.4517,.4093,0;3.4033,-1.3897,0;2.7608,-1.387,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.4381,1.4159,0;2.7682,1.3891,0;1.7691,-.2849,0;-3.6256,2.2123,0;-3.4045,3.1876,0;-2.6503,1.9913,0;-1.6078,.9357,0;5.5247,2.5495,0;-1.8412,3.6023,0;

Duplicates DB00886

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00886.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00886.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00886.sdf

Formula	C₁₉H₂₄N₂O₄S₂
MW	408.53
InChIKey	LVRLSYPNFFBYCZ-UDFIBAKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.2698
PSA	150.81
MR	112.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.27144
PM7_Total_Energy_ev	-4565.98257
PM7_Electronic_Energy_ev	-38387.04103
PM7_Dipole_Debye	3.35189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	387.79
PM7_COSMO_Volue_cubic_ang	476.24
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.6952746228123114
OPENEYE_Name	(4~{S},7~{S},10~{a}~{S})-5-oxo-4-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10~{a}-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
SMILES	c1ccc(cc1)CC(C(=O)NC2C(=O)N3C(CCCC3SCC2)C(=O)O)S
Canonical_SMILES	S[C@H](C(=O)N[C@H]1CCS[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)Cc1ccccc1
InChI	1/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/f/h20,24H
InChI_3D	1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,10,4,5,11,12,13,14,18,6,15,16,19,17,9,7,8,21,20,24,22,23,25,27,26/E:(2,3)(5,6)(24,25)/F:1,2,3,10,4,5,11,12,13,14,18,6,15,16,19,17,9,7,8,21,20,24,22,25,23,27,26/E:(2,3)(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s7s13;s8s11;s12;s6;s9s18;s7s16s17;s9s15;d7;d8;d9;s8;s14s17;s19;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s21;s25;s27;/rC:-6.451,3.3653,0;-6.1575,2.4093,0;-5.774,4.1014,0;-5.1772,2.1871,0;-4.7937,3.8792,0;-4.4903,2.921,0;1.429,1.1418,0;4.2179,2.3436,0;-1.5645,2.2578,0;3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;;.436,-.9143,0;.4384,.9159,0;3.0895,1.006,0;2.2192,-.5026,0;-3.515,2.6999,0;-2.5398,2.4789,0;2.222,.5029,0;-1.2683,1.3027,0;1.654,2.1161,0;3.8784,3.2842,0;-.8855,2.9919,0;5.2023,2.1673,0;1.4241,-1.1362,0;-2.3187,3.4541,0;-6.9386,3.4759,0;-6.4976,2.0428,0;-5.9228,4.5788,0;-5.0305,1.7091,0;-4.4553,4.2473,0;4.4494,-.4226,0;4.1255,-.9782,0;4.1326,.967,0;4.4517,.4093,0;3.4033,-1.3897,0;2.7608,-1.387,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.4381,1.4159,0;2.7682,1.3891,0;1.7691,-.2849,0;-3.6256,2.2123,0;-3.4045,3.1876,0;-2.6503,1.9913,0;-1.6078,.9357,0;5.5247,2.5495,0;-1.8412,3.6023,0;
Duplicates	DB00886
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00886.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00886.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00886.sdf