CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03330_p0 (3611)

Formula C₁₇H₂₃IN₄O₈S

MW 570.36

InChIKey SCHAHXXLASZJCD-RUKHJHKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.9

logP 0.8557

PSA 227.82

MR 118.366

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.28362

PM7_Total_Energy_ev -5905.34241

PM7_Electronic_Energy_ev -51510.97687

PM7_Dipole_Debye 6.45815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.133

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 408.35

PM7_COSMO_Volue_cubic_ang 548.04

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.133

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 2.7471119627703255

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(~{R})-hydroxy-(~{N}-hydroxy-4-iodo-anilino)methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1N(C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)I

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H](N(c1ccc(cc1)I)O)O)CC[C@@H](C(=O)O)N

InChI 1/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/f/h20-21,24,27H

InChI_3D 1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17+/m0/s1

AuxInfo 1/1/N:3,4,1,2,13,11,12,14,6,5,16,15,7,9,8,10,17,31,18,19,20,21,22,24,26,23,25,27,28,29,30/E:(1,2)(3,4)(24,25)(27,28)/F:3,4,1,2,13,11,12,14,6,5,16,15,7,9,8,10,17,31,18,19,20,21,22,26,24,23,27,25,28,29,30/E:(1,2)(3,4)/rA:54cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSIHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s9;s11;;s8s14;s10s13;;s16;s8s12;s7s15;s5s17;d7;d8;d9;d10;s9;s10;s17;s21;s14s17;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s20;s26;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-1.2679,0;-2.9641,-3.866,0;-2.4641,-6.4641,0;-5.8301,.8301,0;-3.9641,-.4019,0;-2.9641,-5.5981,0;-4.4641,.4641,0;-2.5981,-2.5,0;-3.4641,-3,0;-4.9641,1.3301,0;-.866,-1.5,0;-5.4641,2.1962,0;-3.4641,-4.7321,0;-3.9641,-2.134,0;0,-1,0;-2.4641,-1.2679,0;-1.9641,-3.866,0;-1.4641,-6.4641,0;-5.8301,-.1699,0;-2.9641,-7.3301,0;-6.6962,1.3301,0;-.366,-2.366,0;.866,-1.5,0;-1.7321,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5311,-.1519,0;-4.3971,-.6519,0;-2.5311,-5.3481,0;-3.3971,-5.8481,0;-4.0311,.7141,0;-4.8971,.2141,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-3.8971,-3.25,0;-4.5311,1.5801,0;-1.116,-1.067,0;-5.2141,2.6292,0;-5.9641,2.1962,0;-3.9641,-4.7321,0;-4.4641,-2.134,0;-2.7141,-7.7631,0;-7.1292,1.0801,0;.134,-2.366,0;1.299,-1.25,0;

Duplicates DB03330_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03330_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03330_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03330_p0.sdf

Formula	C₁₇H₂₃IN₄O₈S
MW	570.36
InChIKey	SCHAHXXLASZJCD-RUKHJHKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.9
logP	0.8557
PSA	227.82
MR	118.366
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.28362
PM7_Total_Energy_ev	-5905.34241
PM7_Electronic_Energy_ev	-51510.97687
PM7_Dipole_Debye	6.45815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.133
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	408.35
PM7_COSMO_Volue_cubic_ang	548.04
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.133
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	2.7471119627703255
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(~{R})-hydroxy-(~{N}-hydroxy-4-iodo-anilino)methyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1N(C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)I
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H](N(c1ccc(cc1)I)O)O)CC[C@@H](C(=O)O)N
InChI	1/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/f/h20-21,24,27H
InChI_3D	1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17+/m0/s1
AuxInfo	1/1/N:3,4,1,2,13,11,12,14,6,5,16,15,7,9,8,10,17,31,18,19,20,21,22,24,26,23,25,27,28,29,30/E:(1,2)(3,4)(24,25)(27,28)/F:3,4,1,2,13,11,12,14,6,5,16,15,7,9,8,10,17,31,18,19,20,21,22,26,24,23,27,25,28,29,30/E:(1,2)(3,4)/rA:54cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSIHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s9;s11;;s8s14;s10s13;;s16;s8s12;s7s15;s5s17;d7;d8;d9;d10;s9;s10;s17;s21;s14s17;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s20;s26;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-1.2679,0;-2.9641,-3.866,0;-2.4641,-6.4641,0;-5.8301,.8301,0;-3.9641,-.4019,0;-2.9641,-5.5981,0;-4.4641,.4641,0;-2.5981,-2.5,0;-3.4641,-3,0;-4.9641,1.3301,0;-.866,-1.5,0;-5.4641,2.1962,0;-3.4641,-4.7321,0;-3.9641,-2.134,0;0,-1,0;-2.4641,-1.2679,0;-1.9641,-3.866,0;-1.4641,-6.4641,0;-5.8301,-.1699,0;-2.9641,-7.3301,0;-6.6962,1.3301,0;-.366,-2.366,0;.866,-1.5,0;-1.7321,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5311,-.1519,0;-4.3971,-.6519,0;-2.5311,-5.3481,0;-3.3971,-5.8481,0;-4.0311,.7141,0;-4.8971,.2141,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-3.8971,-3.25,0;-4.5311,1.5801,0;-1.116,-1.067,0;-5.2141,2.6292,0;-5.9641,2.1962,0;-3.9641,-4.7321,0;-4.4641,-2.134,0;-2.7141,-7.7631,0;-7.1292,1.0801,0;.134,-2.366,0;1.299,-1.25,0;
Duplicates	DB03330_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03330_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03330_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03330_p0.sdf