CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9436_p0 (4296)

Formula C₂₁H₂₄N₂O₅S₂

MW 448.55

InChIKey KZVWEOXAPZXAFB-LVDDXYSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.89

logP 2.8222

PSA 160.48

MR 120.675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.88172

PM7_Total_Energy_ev -5106.09086

PM7_Electronic_Energy_ev -42883.97548

PM7_Dipole_Debye 4.94535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 437.09

PM7_COSMO_Volue_cubic_ang 523.96

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.003893520782396

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

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

Canonical_SMILES OC(=O)CN1C[C@H](SC[C@@H](C1=O)N[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)/f/h24,27H

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)/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:1,2,3,4,5,6,7,18,20,8,14,19,15,9,21,17,10,16,12,11,13,23,22,27,25,24,28,26,29,30/E:(2,3)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;-4.6865,-.0868,0;1.4304,-.9126,0;-3.6992,-.2459,0;-2.7119,-.405,0;1.0058,-.0072,0;-1.7247,-.5641,0;-.4415,-.8973,0;1.2832,-2.6384,0;-2.0956,-2.0237,0;2.8513,-1.903,0;-3.8056,-1.7482,0;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;-4.766,-.5805,0;-4.6069,.4068,0;.9777,-1.1249,0;1.8831,-.7003,0;-3.7787,-.7396,0;-3.6197,.2477,0;-2.6324,.0886,0;-1.5467,-1.0314,0;3.0636,-2.3557,0;-3.8851,-2.2418,0;

Duplicates ChEBI9436_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p0.sdf

Formula	C₂₁H₂₄N₂O₅S₂
MW	448.55
InChIKey	KZVWEOXAPZXAFB-LVDDXYSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.89
logP	2.8222
PSA	160.48
MR	120.675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.88172
PM7_Total_Energy_ev	-5106.09086
PM7_Electronic_Energy_ev	-42883.97548
PM7_Dipole_Debye	4.94535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	437.09
PM7_COSMO_Volue_cubic_ang	523.96
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.003893520782396
OPENEYE_Name	(2~{S})-2-[[(2~{S},6~{R})-4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC2C(=O)N(CC(SC2)c3cccs3)CC(=O)O
Canonical_SMILES	OC(=O)CN1C[C@H](SC[C@@H](C1=O)N[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)/f/h24,27H
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)/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:1,2,3,4,5,6,7,18,20,8,14,19,15,9,21,17,10,16,12,11,13,23,22,27,25,24,28,26,29,30/E:(2,3)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;-4.6865,-.0868,0;1.4304,-.9126,0;-3.6992,-.2459,0;-2.7119,-.405,0;1.0058,-.0072,0;-1.7247,-.5641,0;-.4415,-.8973,0;1.2832,-2.6384,0;-2.0956,-2.0237,0;2.8513,-1.903,0;-3.8056,-1.7482,0;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;-4.766,-.5805,0;-4.6069,.4068,0;.9777,-1.1249,0;1.8831,-.7003,0;-3.7787,-.7396,0;-3.6197,.2477,0;-2.6324,.0886,0;-1.5467,-1.0314,0;3.0636,-2.3557,0;-3.8851,-2.2418,0;
Duplicates	ChEBI9436_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9436_p0.sdf