CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34959_p0 (11385)

Formula C₁₂H₁₈ClN₃O₇S

MW 383.8

InChIKey QJDRMMRBPVHMAD-PTWIQFMHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.3

logP -0.1552

PSA 201.19

MR 84.6394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.31116

PM7_Total_Energy_ev -4788.13183

PM7_Electronic_Energy_ev -33719.72606

PM7_Dipole_Debye 2.74599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.771

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 359.48

PM7_COSMO_Volue_cubic_ang 417.66

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.771

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -5.4375

PM7_Electronigativity_ev 5.4375

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 3.411377206645898

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

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

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

InChI 1/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/f/h15-16,18,22H

InChI_3D 1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1

AuxInfo 1/1/N:9,6,8,7,10,12,11,1,3,5,2,4,24,13,14,15,16,18,21,20,17,19,22,23/E:(18,19)(22,23)/F:9,6,8,7,10,12,11,1,3,5,2,4,24,13,14,15,16,21,18,20,17,22,19,23/rA:42cCCCCCCCCCCCCNNNOOOOOOOSClHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;;s2s10;s4s9;s12;s2s7;s1s11;d1;d2;d3;d4;d5;s3;s4;s5s10;s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s21;s22;/rC:;.5,2.5981,0;1,5.1962,0;-.634,-3.0981,0;2.5981,1.2321,0;-.5,-.866,0;.5,4.3301,0;3.4641,.732,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;0,3.4641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;2,5.1962,0;-.634,-4.0981,0;2.5981,2.232,0;.5,6.0622,0;.2321,-2.5981,0;1.7321,.7321,0;4.3301,.232,0;-.067,-1.116,0;-.933,-.616,0;.933,4.0801,0;.067,4.5801,0;3.7141,1.1651,0;3.2141,.299,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.116,1.6651,0;.616,.799,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.5,3.4641,0;-1,.866,0;.75,6.4952,0;.6651,-2.8481,0;

Duplicates ChEBI34959_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34959_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34959_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34959_p0.sdf

Formula	C₁₂H₁₈ClN₃O₇S
MW	383.8
InChIKey	QJDRMMRBPVHMAD-PTWIQFMHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.3
logP	-0.1552
PSA	201.19
MR	84.6394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.31116
PM7_Total_Energy_ev	-4788.13183
PM7_Electronic_Energy_ev	-33719.72606
PM7_Dipole_Debye	2.74599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.771
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	359.48
PM7_COSMO_Volue_cubic_ang	417.66
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.771
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-5.4375
PM7_Electronigativity_ev	5.4375
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	3.411377206645898
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[(2-chloroacetyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC(=O)CCl
Canonical_SMILES	ClCC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/f/h15-16,18,22H
InChI_3D	1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1
AuxInfo	1/1/N:9,6,8,7,10,12,11,1,3,5,2,4,24,13,14,15,16,18,21,20,17,19,22,23/E:(18,19)(22,23)/F:9,6,8,7,10,12,11,1,3,5,2,4,24,13,14,15,16,21,18,20,17,22,19,23/rA:42cCCCCCCCCCCCCNNNOOOOOOOSClHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;;s2s10;s4s9;s12;s2s7;s1s11;d1;d2;d3;d4;d5;s3;s4;s5s10;s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s21;s22;/rC:;.5,2.5981,0;1,5.1962,0;-.634,-3.0981,0;2.5981,1.2321,0;-.5,-.866,0;.5,4.3301,0;3.4641,.732,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;0,3.4641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;2,5.1962,0;-.634,-4.0981,0;2.5981,2.232,0;.5,6.0622,0;.2321,-2.5981,0;1.7321,.7321,0;4.3301,.232,0;-.067,-1.116,0;-.933,-.616,0;.933,4.0801,0;.067,4.5801,0;3.7141,1.1651,0;3.2141,.299,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.116,1.6651,0;.616,.799,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.5,3.4641,0;-1,.866,0;.75,6.4952,0;.6651,-2.8481,0;
Duplicates	ChEBI34959_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34959_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34959_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34959_p0.sdf