CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08836_p0 (8468)

Formula C₂₃H₂₈N₂O₅S₂

MW 476.6

InChIKey FIQOFIRCTOWDOW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

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 -0.32

logP 3.3007

PSA 149.48

MR 129.803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.10322

PM7_Total_Energy_ev -5405.64008

PM7_Electronic_Energy_ev -48164.91573

PM7_Dipole_Debye 4.59144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 471.8

PM7_COSMO_Volue_cubic_ang 573.68

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 2.9244015058389676

OPENEYE_Name 2-[(2~{S},6~{R})-6-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid

SMILES c1ccc(cc1)CCC(C(=O)OCC)NC2C(=O)N(CC(SC2)c3cccs3)CC(=O)O

Canonical_SMILES CCOC(=O)[C@@H](N[C@H]1CS[C@@H](CN(C1=O)CC(=O)O)c1cccs1)CCc1ccccc1

InChI 1/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1

AuxInfo 1/1/N:18,22,1,2,3,4,5,6,7,19,21,8,14,20,15,9,23,17,10,16,12,11,13,25,24,27,29,26,28,30,31,32/E:(4,5)(7,8)(26,27)/F:18,22,1,2,3,4,5,6,7,19,21,8,14,20,15,9,23,17,10,16,12,11,13,25,24,29,27,26,28,30,31,32/E:(4,5)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;s10s14;s11s15;;s9;s12;s19;s18;s13s21;s11s14s20;s17s23;d11;d12;d13;s12;s13s22;s8s10;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s29;/rC:-7.6585,.3921,0;-7.3054,-.5435,0;-7.0293,1.1694,0;2.4999,4.1058,0;-6.313,-.7034,0;-6.0369,1.0095,0;2.5796,3.1075,0;1.5267,4.3356,0;-5.6737,.0723,0;1.6556,2.721,0;;1.855,-1.818,0;-2.871,-1.3923,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.6197,.7929,0;-2.4138,-3.9982,0;-4.6865,-.0868,0;1.4304,-.9126,0;-3.6992,-.2459,0;-2.2547,-3.011,0;-2.7119,-.405,0;1.0058,-.0072,0;-1.7247,-.5641,0;-.4415,-.8973,0;1.2832,-2.6384,0;-3.8056,-1.7482,0;2.8513,-1.903,0;-2.0956,-2.0237,0;1.002,3.4839,0;.5218,2.194,0;-8.1522,.4716,0;-7.6216,-.9308,0;-7.2079,1.6364,0;2.8793,4.4315,0;-6.1364,-1.1712,0;-5.7224,1.3981,0;3.0065,2.8472,0;1.3351,4.7974,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.9246,1.7443,0;-1.0679,1.0146,0;-2.9074,-3.9187,0;-1.9201,-4.0778,0;-2.4933,-4.4919,0;-4.766,-.5805,0;-4.6069,.4068,0;.9777,-1.1249,0;1.8831,-.7003,0;-3.7787,-.7396,0;-3.6197,.2477,0;-2.7483,-2.9314,0;-1.761,-3.0905,0;-2.6324,.0886,0;-1.5467,-1.0314,0;3.0636,-2.3557,0;

Duplicates DB08836_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p0.sdf

Formula	C₂₃H₂₈N₂O₅S₂
MW	476.6
InChIKey	FIQOFIRCTOWDOW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
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	-0.32
logP	3.3007
PSA	149.48
MR	129.803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.10322
PM7_Total_Energy_ev	-5405.64008
PM7_Electronic_Energy_ev	-48164.91573
PM7_Dipole_Debye	4.59144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	471.8
PM7_COSMO_Volue_cubic_ang	573.68
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	2.9244015058389676
OPENEYE_Name	2-[(2~{S},6~{R})-6-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC2C(=O)N(CC(SC2)c3cccs3)CC(=O)O
Canonical_SMILES	CCOC(=O)[C@@H](N[C@H]1CS[C@@H](CN(C1=O)CC(=O)O)c1cccs1)CCc1ccccc1
InChI	1/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1
AuxInfo	1/1/N:18,22,1,2,3,4,5,6,7,19,21,8,14,20,15,9,23,17,10,16,12,11,13,25,24,27,29,26,28,30,31,32/E:(4,5)(7,8)(26,27)/F:18,22,1,2,3,4,5,6,7,19,21,8,14,20,15,9,23,17,10,16,12,11,13,25,24,29,27,26,28,30,31,32/E:(4,5)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;s10s14;s11s15;;s9;s12;s19;s18;s13s21;s11s14s20;s17s23;d11;d12;d13;s12;s13s22;s8s10;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s29;/rC:-7.6585,.3921,0;-7.3054,-.5435,0;-7.0293,1.1694,0;2.4999,4.1058,0;-6.313,-.7034,0;-6.0369,1.0095,0;2.5796,3.1075,0;1.5267,4.3356,0;-5.6737,.0723,0;1.6556,2.721,0;;1.855,-1.818,0;-2.871,-1.3923,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.6197,.7929,0;-2.4138,-3.9982,0;-4.6865,-.0868,0;1.4304,-.9126,0;-3.6992,-.2459,0;-2.2547,-3.011,0;-2.7119,-.405,0;1.0058,-.0072,0;-1.7247,-.5641,0;-.4415,-.8973,0;1.2832,-2.6384,0;-3.8056,-1.7482,0;2.8513,-1.903,0;-2.0956,-2.0237,0;1.002,3.4839,0;.5218,2.194,0;-8.1522,.4716,0;-7.6216,-.9308,0;-7.2079,1.6364,0;2.8793,4.4315,0;-6.1364,-1.1712,0;-5.7224,1.3981,0;3.0065,2.8472,0;1.3351,4.7974,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.9246,1.7443,0;-1.0679,1.0146,0;-2.9074,-3.9187,0;-1.9201,-4.0778,0;-2.4933,-4.4919,0;-4.766,-.5805,0;-4.6069,.4068,0;.9777,-1.1249,0;1.8831,-.7003,0;-3.7787,-.7396,0;-3.6197,.2477,0;-2.7483,-2.9314,0;-1.761,-3.0905,0;-2.6324,.0886,0;-1.5467,-1.0314,0;3.0636,-2.3557,0;
Duplicates	DB08836_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08836_p0.sdf