CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03706_p0_t0 (3991)

Formula C₁₉H₂₆N₄O₁₀S

MW 502.5

InChIKey YWXHXYSGHBAIBL-LLRTXWSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -6.82

logP 0.8421

PSA 263.24

MR 118.867

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.46131

PM7_Total_Energy_ev -6557.58499

PM7_Electronic_Energy_ev -55852.67729

PM7_Dipole_Debye 6.7102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 463.22

PM7_COSMO_Volue_cubic_ang 563.82

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 3.339056881243063

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(1~{S})-1-(hydroxymethyl)-2-(4-nitrophenoxy)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1[N+](=O)[O-])OCC(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES OC[C@@H](COc1ccc(cc1)[N](=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/f/h21-22,26,29H

InChI_3D 1S/C19H27N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)(H,31,32)/t13-,14-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,11,12,14,15,16,5,6,19,18,17,7,9,8,10,20,21,22,23,32,25,27,30,26,28,31,24,29,33,34/E:(1,2)(3,4)(26,27)(29,30)(31,32)/F:1,2,3,4,13,11,12,14,15,16,5,6,19,18,17,7,9,8,10,20,21,22,23,32,25,30,27,26,31,28,24,29,33,34/E:(1,2)(3,4)(31,32)/CRV:23.5/rA:60cCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s9;s11;;;;s8s16;s10s13;s14s15;s18;s8s12;s7s17;s5;s23;d7;d8;d9;d10;d23;s9;s10;s14;s6s15;s16s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s22;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.0981,8.1085,0;.634,6.1085,0;3.2321,5.6085,0;-4.5622,10.1085,0;-1.9641,8.6085,0;2.366,6.1085,0;-2.8301,9.1085,0;-2.5981,4.5104,0;-.866,3.5104,0;-.7321,5.7425,0;-.2321,6.6085,0;-3.6962,9.6085,0;-1.7321,4.0104,0;-4.1962,8.7425,0;1.5,6.6085,0;-1.0981,7.1085,0;0,-1,0;.866,-1.5,0;-.2321,8.6085,0;.634,5.1085,0;3.2321,4.6085,0;-5.4282,9.6085,0;-.866,-1.5,0;4.0981,6.1085,0;-4.5622,11.1085,0;-3.4641,5.0104,0;0,3.0104,0;-1.2321,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7141,9.0415,0;-2.2141,8.1755,0;2.116,5.6755,0;2.616,6.5415,0;-2.5801,9.5415,0;-3.0801,8.6755,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-.299,5.4925,0;-1.1651,5.9925,0;.0179,7.0415,0;-3.4462,10.0415,0;-1.9821,3.5774,0;-3.9462,8.3094,0;-4.6962,8.7425,0;1.5,7.1085,0;-1.5311,6.8585,0;4.5311,5.8585,0;-4.9952,11.3585,0;-3.8971,4.7604,0;

Duplicates DB03706_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t0.sdf

Formula	C₁₉H₂₆N₄O₁₀S
MW	502.5
InChIKey	YWXHXYSGHBAIBL-LLRTXWSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-6.82
logP	0.8421
PSA	263.24
MR	118.867
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.46131
PM7_Total_Energy_ev	-6557.58499
PM7_Electronic_Energy_ev	-55852.67729
PM7_Dipole_Debye	6.7102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	463.22
PM7_COSMO_Volue_cubic_ang	563.82
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	3.339056881243063
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(1~{S})-1-(hydroxymethyl)-2-(4-nitrophenoxy)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1[N+](=O)[O-])OCC(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	OC[C@@H](COc1ccc(cc1)[N](=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/f/h21-22,26,29H
InChI_3D	1S/C19H27N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)(H,31,32)/t13-,14-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,11,12,14,15,16,5,6,19,18,17,7,9,8,10,20,21,22,23,32,25,27,30,26,28,31,24,29,33,34/E:(1,2)(3,4)(26,27)(29,30)(31,32)/F:1,2,3,4,13,11,12,14,15,16,5,6,19,18,17,7,9,8,10,20,21,22,23,32,25,30,27,26,31,28,24,29,33,34/E:(1,2)(3,4)(31,32)/CRV:23.5/rA:60cCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s9;s11;;;;s8s16;s10s13;s14s15;s18;s8s12;s7s17;s5;s23;d7;d8;d9;d10;d23;s9;s10;s14;s6s15;s16s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s22;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.0981,8.1085,0;.634,6.1085,0;3.2321,5.6085,0;-4.5622,10.1085,0;-1.9641,8.6085,0;2.366,6.1085,0;-2.8301,9.1085,0;-2.5981,4.5104,0;-.866,3.5104,0;-.7321,5.7425,0;-.2321,6.6085,0;-3.6962,9.6085,0;-1.7321,4.0104,0;-4.1962,8.7425,0;1.5,6.6085,0;-1.0981,7.1085,0;0,-1,0;.866,-1.5,0;-.2321,8.6085,0;.634,5.1085,0;3.2321,4.6085,0;-5.4282,9.6085,0;-.866,-1.5,0;4.0981,6.1085,0;-4.5622,11.1085,0;-3.4641,5.0104,0;0,3.0104,0;-1.2321,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7141,9.0415,0;-2.2141,8.1755,0;2.116,5.6755,0;2.616,6.5415,0;-2.5801,9.5415,0;-3.0801,8.6755,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-.299,5.4925,0;-1.1651,5.9925,0;.0179,7.0415,0;-3.4462,10.0415,0;-1.9821,3.5774,0;-3.9462,8.3094,0;-4.6962,8.7425,0;1.5,7.1085,0;-1.5311,6.8585,0;4.5311,5.8585,0;-4.9952,11.3585,0;-3.8971,4.7604,0;
Duplicates	DB03706_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t0.sdf