CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06604 (5946)

Formula C₂₂H₂₈N₂O₅S

MW 432.53

InChIKey FXKFFTMLFPWYFH-ZNVTXRBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.8674

PSA 129.08

MR 119.019

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.05851

PM7_Total_Energy_ev -5107.19656

PM7_Electronic_Energy_ev -46770.46866

PM7_Dipole_Debye 2.50731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 405.22

PM7_COSMO_Volue_cubic_ang 513.77

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 2.97200886318726

OPENEYE_Name (4~{S},7~{S},12~{b}~{R})-7-[[(2~{S})-2-acetylsulfanyl-3-methyl-butanoyl]amino]-6-oxo-2,3,4,7,8,12~{b}-hexahydro-1~{H}-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

SMILES c1ccc2c(c1)CC(C(=O)N3C2CCCC3C(=O)O)NC(=O)C(C(C)C)SC(=O)C

Canonical_SMILES CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)C(C)C

InChI 1/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/f/h23,28H

InChI_3D 1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1

AuxInfo 1/1/N:19,20,18,1,2,12,3,4,13,14,11,22,10,5,6,16,15,17,21,9,7,8,24,23,28,27,25,26,29,30/E:(1,2)(28,29)/F:19,20,18,1,2,12,3,4,13,14,11,22,10,5,6,16,15,17,21,9,7,8,24,23,28,27,25,29,26,30/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;;s12;s12;s6s13;s7s11;s8s14;s10;;;s9;s19s20s21;s7s15s17;s9s16;d7;d8;d9;d10;s8;s10s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s29;/rC:;.6317,-.7851,0;.3664,.9377,0;1.6296,-.6322,0;1.3564,1.0913,0;1.9881,.3064,0;3.3918,2.0816,0;6.3386,1.2983,0;3.1922,4.8159,0;5.4203,6.2426,0;1.5722,2.0747,0;4.3594,-.7901,0;3.3566,-.6357,0;4.9928,.0036,0;2.9881,.3042,0;2.4789,2.5129,0;4.6233,.9516,0;6.0396,7.0278,0;3.6455,7.0055,0;2.241,6.8396,0;3.8114,5.6011,0;3.0262,6.2203,0;3.6213,1.0979,0;3.5626,3.887,0;4.1698,2.7099,0;6.6571,2.2462,0;2.2026,4.9596,0;5.7907,5.3137,0;7.0003,.5485,0;4.4307,6.3863,0;-.4942,-.076,0;.4506,-1.2512,0;.0535,1.3277,0;1.9436,-1.0213,0;1.0722,2.0717,0;1.4591,2.5617,0;4.7982,-1.0298,0;4.1991,-1.2637,0;3.368,-1.1356,0;2.8664,-.7341,0;5.4199,.2636,0;5.3233,-.3716,0;2.7717,.7549,0;2.1658,2.9028,0;4.6097,1.4514,0;6.4321,6.7182,0;5.647,7.3374,0;6.3492,7.4204,0;3.2529,7.3151,0;4.0381,6.6959,0;3.9551,7.3981,0;2.5507,7.2322,0;1.9314,6.447,0;1.8484,7.1492,0;4.204,5.2915,0;2.7166,5.8277,0;4.0574,3.8152,0;7.4904,.6476,0;

Duplicates DB06604

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06604.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06604.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06604.sdf

Formula	C₂₂H₂₈N₂O₅S
MW	432.53
InChIKey	FXKFFTMLFPWYFH-ZNVTXRBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.8674
PSA	129.08
MR	119.019
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.05851
PM7_Total_Energy_ev	-5107.19656
PM7_Electronic_Energy_ev	-46770.46866
PM7_Dipole_Debye	2.50731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	405.22
PM7_COSMO_Volue_cubic_ang	513.77
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	2.97200886318726
OPENEYE_Name	(4~{S},7~{S},12~{b}~{R})-7-[[(2~{S})-2-acetylsulfanyl-3-methyl-butanoyl]amino]-6-oxo-2,3,4,7,8,12~{b}-hexahydro-1~{H}-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
SMILES	c1ccc2c(c1)CC(C(=O)N3C2CCCC3C(=O)O)NC(=O)C(C(C)C)SC(=O)C
Canonical_SMILES	CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)C(C)C
InChI	1/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/f/h23,28H
InChI_3D	1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1
AuxInfo	1/1/N:19,20,18,1,2,12,3,4,13,14,11,22,10,5,6,16,15,17,21,9,7,8,24,23,28,27,25,26,29,30/E:(1,2)(28,29)/F:19,20,18,1,2,12,3,4,13,14,11,22,10,5,6,16,15,17,21,9,7,8,24,23,28,27,25,29,26,30/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;;s12;s12;s6s13;s7s11;s8s14;s10;;;s9;s19s20s21;s7s15s17;s9s16;d7;d8;d9;d10;s8;s10s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s29;/rC:;.6317,-.7851,0;.3664,.9377,0;1.6296,-.6322,0;1.3564,1.0913,0;1.9881,.3064,0;3.3918,2.0816,0;6.3386,1.2983,0;3.1922,4.8159,0;5.4203,6.2426,0;1.5722,2.0747,0;4.3594,-.7901,0;3.3566,-.6357,0;4.9928,.0036,0;2.9881,.3042,0;2.4789,2.5129,0;4.6233,.9516,0;6.0396,7.0278,0;3.6455,7.0055,0;2.241,6.8396,0;3.8114,5.6011,0;3.0262,6.2203,0;3.6213,1.0979,0;3.5626,3.887,0;4.1698,2.7099,0;6.6571,2.2462,0;2.2026,4.9596,0;5.7907,5.3137,0;7.0003,.5485,0;4.4307,6.3863,0;-.4942,-.076,0;.4506,-1.2512,0;.0535,1.3277,0;1.9436,-1.0213,0;1.0722,2.0717,0;1.4591,2.5617,0;4.7982,-1.0298,0;4.1991,-1.2637,0;3.368,-1.1356,0;2.8664,-.7341,0;5.4199,.2636,0;5.3233,-.3716,0;2.7717,.7549,0;2.1658,2.9028,0;4.6097,1.4514,0;6.4321,6.7182,0;5.647,7.3374,0;6.3492,7.4204,0;3.2529,7.3151,0;4.0381,6.6959,0;3.9551,7.3981,0;2.5507,7.2322,0;1.9314,6.447,0;1.8484,7.1492,0;4.204,5.2915,0;2.7166,5.8277,0;4.0574,3.8152,0;7.4904,.6476,0;
Duplicates	DB06604
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06604.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06604.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06604.sdf