CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9436_p7 (4297)

Formula C₂₁H₂₃N₂O₅S₂

MW 447.54

InChIKey KZVWEOXAPZXAFB-PONSDVHONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP 1.4051

PSA 165.06

MR 121.933

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.63487

PM7_Total_Energy_ev -5093.98897

PM7_Electronic_Energy_ev -43074.0604

PM7_Dipole_Debye 8.1948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.096

PM7_LUMO_Energy_ev 0.994

PM7_COSMO_Area_square_ang 428.37

PM7_COSMO_Volue_cubic_ang 512.46

PM7_Electron_Affinity_ev -0.994

PM7_Ionization_Energy_ev 6.096

PM7_Energy_Gap_ev 7.09

PM7_Global_Hardness_ev 3.545

PM7_Global_Softness_ev 0.2820874471086037

PM7_Chemical_Potential_ev -2.551

PM7_Electronigativity_ev 2.551

PM7_Back_Donation_Energy_ev -0.88625

PM7_Electrophilicity_ev 0.9178562764456981

OPENEYE_Name (2~{S})-2-[[(2~{S},6~{R})-4-(carboxylatomethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]ammonio]-4-phenyl-butanoate

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C2C(=O)N(CC(SC2)c3cccs3)CC(=O)[O-]

Canonical_SMILES OC(=O)CN1C[C@H](SC[C@@H](C1=O)[NH2+][C@H](C(=O)O)CCc1ccccc1)c1cccs1

InChI 1/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/p-1/fC21H23N2O5S2/h22H/q-1

InChI_3D 1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/p+1/t15-,16-,18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,18,20,8,14,19,15,9,21,17,10,16,12,11,13,23,22,25,27,24,26,28,29,30/E:(2,3)(5,6)(24,25)(27,28)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;s10s14;s11s15;s9;s12;s18;s13s20;s11s14s19;s17s21;d11;d12;d13;s12;s13;s8s10;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;/rC:-5.5197,-5.2249,0;-4.5329,-5.3868,0;-5.8783,-4.2913,0;1.5239,4.3375,0;-3.8982,-4.6074,0;-5.2436,-3.5119,0;1.004,3.4816,0;2.4965,4.1054,0;-4.2503,-3.6659,0;1.6556,2.721,0;;1.855,-1.818,0;-3.1315,-.7082,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.6197,.7929,0;-3.6189,-2.8905,0;1.4304,-.9126,0;-2.9875,-2.115,0;-2.3561,-1.3396,0;1.0058,-.0072,0;-1.7247,-.5641,0;-.4415,-.8973,0;1.2832,-2.6384,0;-4.0661,-1.064,0;2.8513,-1.903,0;-2.9724,.2791,0;2.5824,3.1087,0;.5218,2.194,0;-5.8354,-5.6126,0;-4.3556,-5.8544,0;-6.372,-4.2125,0;1.3314,4.799,0;-3.4048,-4.6884,0;-5.4229,-3.0451,0;.5056,3.441,0;2.8753,4.4317,0;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;-3.2312,-3.2062,0;-4.0066,-2.5748,0;.9777,-1.1249,0;1.8831,-.7003,0;-2.5998,-2.4307,0;-3.3752,-1.7993,0;-1.9684,-1.6553,0;-2.1124,-.2484,0;-1.3369,-.8798,0;

Duplicates ChEBI9436_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p7.sdf

Formula	C₂₁H₂₃N₂O₅S₂
MW	447.54
InChIKey	KZVWEOXAPZXAFB-PONSDVHONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	1.4051
PSA	165.06
MR	121.933
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.63487
PM7_Total_Energy_ev	-5093.98897
PM7_Electronic_Energy_ev	-43074.0604
PM7_Dipole_Debye	8.1948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.096
PM7_LUMO_Energy_ev	0.994
PM7_COSMO_Area_square_ang	428.37
PM7_COSMO_Volue_cubic_ang	512.46
PM7_Electron_Affinity_ev	-0.994
PM7_Ionization_Energy_ev	6.096
PM7_Energy_Gap_ev	7.09
PM7_Global_Hardness_ev	3.545
PM7_Global_Softness_ev	0.2820874471086037
PM7_Chemical_Potential_ev	-2.551
PM7_Electronigativity_ev	2.551
PM7_Back_Donation_Energy_ev	-0.88625
PM7_Electrophilicity_ev	0.9178562764456981
OPENEYE_Name	(2~{S})-2-[[(2~{S},6~{R})-4-(carboxylatomethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]ammonio]-4-phenyl-butanoate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C2C(=O)N(CC(SC2)c3cccs3)CC(=O)[O-]
Canonical_SMILES	OC(=O)CN1C[C@H](SC[C@@H](C1=O)[NH2+][C@H](C(=O)O)CCc1ccccc1)c1cccs1
InChI	1/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/p-1/fC21H23N2O5S2/h22H/q-1
InChI_3D	1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/p+1/t15-,16-,18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,18,20,8,14,19,15,9,21,17,10,16,12,11,13,23,22,25,27,24,26,28,29,30/E:(2,3)(5,6)(24,25)(27,28)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;s10s14;s11s15;s9;s12;s18;s13s20;s11s14s19;s17s21;d11;d12;d13;s12;s13;s8s10;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;/rC:-5.5197,-5.2249,0;-4.5329,-5.3868,0;-5.8783,-4.2913,0;1.5239,4.3375,0;-3.8982,-4.6074,0;-5.2436,-3.5119,0;1.004,3.4816,0;2.4965,4.1054,0;-4.2503,-3.6659,0;1.6556,2.721,0;;1.855,-1.818,0;-3.1315,-.7082,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.6197,.7929,0;-3.6189,-2.8905,0;1.4304,-.9126,0;-2.9875,-2.115,0;-2.3561,-1.3396,0;1.0058,-.0072,0;-1.7247,-.5641,0;-.4415,-.8973,0;1.2832,-2.6384,0;-4.0661,-1.064,0;2.8513,-1.903,0;-2.9724,.2791,0;2.5824,3.1087,0;.5218,2.194,0;-5.8354,-5.6126,0;-4.3556,-5.8544,0;-6.372,-4.2125,0;1.3314,4.799,0;-3.4048,-4.6884,0;-5.4229,-3.0451,0;.5056,3.441,0;2.8753,4.4317,0;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;-3.2312,-3.2062,0;-4.0066,-2.5748,0;.9777,-1.1249,0;1.8831,-.7003,0;-2.5998,-2.4307,0;-3.3752,-1.7993,0;-1.9684,-1.6553,0;-2.1124,-.2484,0;-1.3369,-.8798,0;
Duplicates	ChEBI9436_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p7.sdf