CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34957_p0 (11381)

Formula C₁₂H₁₇Cl₂N₃O₆S

MW 402.25

InChIKey IXARYIJEQUJTIZ-ORFRVRNUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.83

logP 1.3559

PSA 184.12

MR 88.7614

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.73102

PM7_Total_Energy_ev -4745.54505

PM7_Electronic_Energy_ev -33562.93974

PM7_Dipole_Debye 3.11457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 362.64

PM7_COSMO_Volue_cubic_ang 440.9

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.08204700122399

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(~{E})-1,2-dichlorovinyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=C(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Cl)Cl

Canonical_SMILES Cl/C=C(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)/Cl

InChI 1/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/f/h16-17,19,22H

InChI_3D 1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1

AuxInfo 1/1/N:9,7,1,8,10,12,11,2,3,5,4,6,23,24,13,14,15,16,18,20,17,19,21,22/E:(19,20)(22,23)/F:9,7,1,8,10,12,11,2,3,5,4,6,23,24,13,14,15,16,20,18,17,21,19,22/rA:41cCCCCCCCCCCCCNNNOOOOOOSClClHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s5;s7;;s4s10;s6s9;s12;s4s8;s3s11;d3;d4;d5;d6;s5;s6;s2s10;s1;s2;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;1,0,0;2.634,2.366,0;4.5,.866,0;7,0,0;1.634,5.366,0;2.634,3.366,0;6,0,0;2.634,4.366,0;2.5,.866,0;3.5,.866,0;2.634,5.366,0;2.634,6.366,0;5,0,0;3.5,1.866,0;1.7679,1.866,0;5,1.7321,0;7.5,.866,0;1.134,6.2321,0;7.5,-.866,0;1.134,4.5,0;1.5,.866,0;-.5,-.866,0;1.5,-.866,0;-.25,.433,0;2.134,3.366,0;3.134,3.366,0;6,.5,0;6,-.5,0;2.134,4.366,0;3.134,4.366,0;2.5,.366,0;2.5,1.366,0;3.5,.366,0;3.134,5.366,0;2.201,6.616,0;3.067,6.616,0;4.75,-.433,0;3.933,2.116,0;8,-.866,0;.634,4.5,0;

Duplicates ChEBI34957_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34957_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34957_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34957_p0.sdf

Formula	C₁₂H₁₇Cl₂N₃O₆S
MW	402.25
InChIKey	IXARYIJEQUJTIZ-ORFRVRNUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.83
logP	1.3559
PSA	184.12
MR	88.7614
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.73102
PM7_Total_Energy_ev	-4745.54505
PM7_Electronic_Energy_ev	-33562.93974
PM7_Dipole_Debye	3.11457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	362.64
PM7_COSMO_Volue_cubic_ang	440.9
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.08204700122399
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(~{E})-1,2-dichlorovinyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=C(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Cl)Cl
Canonical_SMILES	Cl/C=C(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)/Cl
InChI	1/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/f/h16-17,19,22H
InChI_3D	1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1
AuxInfo	1/1/N:9,7,1,8,10,12,11,2,3,5,4,6,23,24,13,14,15,16,18,20,17,19,21,22/E:(19,20)(22,23)/F:9,7,1,8,10,12,11,2,3,5,4,6,23,24,13,14,15,16,20,18,17,21,19,22/rA:41cCCCCCCCCCCCCNNNOOOOOOSClClHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s5;s7;;s4s10;s6s9;s12;s4s8;s3s11;d3;d4;d5;d6;s5;s6;s2s10;s1;s2;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;1,0,0;2.634,2.366,0;4.5,.866,0;7,0,0;1.634,5.366,0;2.634,3.366,0;6,0,0;2.634,4.366,0;2.5,.866,0;3.5,.866,0;2.634,5.366,0;2.634,6.366,0;5,0,0;3.5,1.866,0;1.7679,1.866,0;5,1.7321,0;7.5,.866,0;1.134,6.2321,0;7.5,-.866,0;1.134,4.5,0;1.5,.866,0;-.5,-.866,0;1.5,-.866,0;-.25,.433,0;2.134,3.366,0;3.134,3.366,0;6,.5,0;6,-.5,0;2.134,4.366,0;3.134,4.366,0;2.5,.366,0;2.5,1.366,0;3.5,.366,0;3.134,5.366,0;2.201,6.616,0;3.067,6.616,0;4.75,-.433,0;3.933,2.116,0;8,-.866,0;.634,4.5,0;
Duplicates	ChEBI34957_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34957_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34957_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34957_p0.sdf