CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34958_s0_p0 (11383)

Formula C₁₂H₁₉Cl₂N₃O₇S

MW 420.26

InChIKey RULDRNMMLPUXQI-ORFRVRNUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.99

logP 0.2015

PSA 204.35

MR 90.3972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.53511

PM7_Total_Energy_ev -5068.251

PM7_Electronic_Energy_ev -35949.30415

PM7_Dipole_Debye 2.30578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 394.76

PM7_COSMO_Volue_cubic_ang 457.22

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.823240993642571

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

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

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H](C(Cl)Cl)O)CC[C@@H](C(=O)O)N

InChI 1/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/f/h16-17,19,22H

InChI_3D 1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12-/m0/s1

AuxInfo 1/1/N:7,5,6,8,10,9,1,3,12,2,4,11,24,25,13,14,15,16,18,20,17,19,21,22,23/E:(13,14)(19,20)(22,23)/F:7,5,6,8,10,9,1,3,12,2,4,11,24,25,13,14,15,16,20,18,17,21,19,22,23/E:(13,14)/rA:44cCCCCCCCCCCCCNNNOOOOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;;s11;s10;s2s6;s1s9;d1;d2;d3;d4;s3;s4;s11;s8s11;s12;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s20;s21;s22;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,.2321,0;3.0981,1.0981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.4641,-.2679,0;1.7321,.7321,0;2.2321,1.5981,0;3.9641,.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;2.3481,-.201,0;3.3481,1.5311,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;3.4641,-.7679,0;

Duplicates ChEBI34958_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34958_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34958_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34958_s0_p0.sdf

Formula	C₁₂H₁₉Cl₂N₃O₇S
MW	420.26
InChIKey	RULDRNMMLPUXQI-ORFRVRNUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.99
logP	0.2015
PSA	204.35
MR	90.3972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.53511
PM7_Total_Energy_ev	-5068.251
PM7_Electronic_Energy_ev	-35949.30415
PM7_Dipole_Debye	2.30578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	394.76
PM7_COSMO_Volue_cubic_ang	457.22
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.823240993642571
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(1~{S})-2,2-dichloro-1-hydroxy-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC(C(Cl)Cl)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H](C(Cl)Cl)O)CC[C@@H](C(=O)O)N
InChI	1/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/f/h16-17,19,22H
InChI_3D	1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12-/m0/s1
AuxInfo	1/1/N:7,5,6,8,10,9,1,3,12,2,4,11,24,25,13,14,15,16,18,20,17,19,21,22,23/E:(13,14)(19,20)(22,23)/F:7,5,6,8,10,9,1,3,12,2,4,11,24,25,13,14,15,16,20,18,17,21,19,22,23/E:(13,14)/rA:44cCCCCCCCCCCCCNNNOOOOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;;s11;s10;s2s6;s1s9;d1;d2;d3;d4;s3;s4;s11;s8s11;s12;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s20;s21;s22;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,.2321,0;3.0981,1.0981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.4641,-.2679,0;1.7321,.7321,0;2.2321,1.5981,0;3.9641,.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;2.3481,-.201,0;3.3481,1.5311,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;3.4641,-.7679,0;
Duplicates	ChEBI34958_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34958_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34958_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34958_s0_p0.sdf