CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191300_p0 (2533601)

Formula C₁₀H₁₄N₄O₇S

MW 334.3

InChIKey DVGZELYPGVVRIC-NAGBMTKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -5.97

logP -0.7339

PSA 204.43

MR 75.7044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.13908

PM7_Total_Energy_ev -4407.39735

PM7_Electronic_Energy_ev -30068.70151

PM7_Dipole_Debye 6.37311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 313.01

PM7_COSMO_Volue_cubic_ang 359.56

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.581417442137915

OPENEYE_Name (2~{S})-2-amino-3-[[(4~{R})-4-(carboxymethylcarbamoyl)-2-oxo-thiazolidine-3-carbonyl]amino]propanoic acid

SMILES C1(=O)N(C(CS1)C(=O)NCC(=O)O)C(=O)NCC(C(=O)O)N

Canonical_SMILES OC(=O)CNC(=O)[C@@H]1CSC(=O)N1C(=O)NC[C@@H](C(=O)O)N

InChI 1/C10H14N4O7S/c11-4(8(18)19)1-13-9(20)14-5(3-22-10(14)21)7(17)12-2-6(15)16/h4-5H,1-3,11H2,(H,12,17)(H,13,20)(H,15,16)(H,18,19)/f/h12-13,15,18H

InChI_3D 1S/C10H14N4O7S/c11-4(8(18)19)1-13-9(20)14-5(3-22-10(14)21)7(17)12-2-6(15)16/h4-5H,1-3,11H2,(H,12,17)(H,13,20)(H,15,16)(H,18,19)/t4-,5-/m0/s1

AuxInfo 1/1/N:9,8,6,10,7,3,2,4,5,1,12,13,14,11,17,20,16,18,21,19,15,22/E:(15,16)(18,19)/F:9,8,6,10,7,3,2,4,5,1,12,13,14,11,20,17,16,21,18,19,15,22/rA:36cCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3;;s4s9;s1s5s7;s10;s2s8;s5s9;d1;d2;d3;d4;d5;s3;s4;s1s6;s6;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s14;s20;s21;/rC:1.3131,.9519,0;-1.7124,-.3608,0;-3.9801,-1.7237,0;4.5663,-1.7388,0;1.5883,-.8097,0;-.3065,.9519,0;;-3.0016,-1.5175,0;3.1698,-1.516,0;3.7566,-2.3257,0;1.0014,0,0;4.3435,-3.1354,0;-2.0231,-1.3113,0;2.5829,-.7063,0;2.2646,1.2597,0;-2.3802,.3835,0;-4.6479,-.9794,0;5.4794,-2.1466,0;1.1805,-1.7228,0;-4.2908,-2.6742,0;4.4629,-.7442,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;.0518,-.4973,0;-3.1047,-1.0282,0;-2.8985,-2.0068,0;2.7649,-1.8094,0;3.5746,-1.2226,0;3.3518,-2.6191,0;4.8408,-3.0837,0;4.1396,-3.5919,0;-1.6892,-1.6835,0;2.7868,-.2498,0;-4.7801,-2.7773,0;4.8678,-.4507,0;

Duplicates CHEMBL5191300_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p0.sdf

Formula	C₁₀H₁₄N₄O₇S
MW	334.3
InChIKey	DVGZELYPGVVRIC-NAGBMTKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-5.97
logP	-0.7339
PSA	204.43
MR	75.7044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.13908
PM7_Total_Energy_ev	-4407.39735
PM7_Electronic_Energy_ev	-30068.70151
PM7_Dipole_Debye	6.37311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	313.01
PM7_COSMO_Volue_cubic_ang	359.56
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.581417442137915
OPENEYE_Name	(2~{S})-2-amino-3-[[(4~{R})-4-(carboxymethylcarbamoyl)-2-oxo-thiazolidine-3-carbonyl]amino]propanoic acid
SMILES	C1(=O)N(C(CS1)C(=O)NCC(=O)O)C(=O)NCC(C(=O)O)N
Canonical_SMILES	OC(=O)CNC(=O)[C@@H]1CSC(=O)N1C(=O)NC[C@@H](C(=O)O)N
InChI	1/C10H14N4O7S/c11-4(8(18)19)1-13-9(20)14-5(3-22-10(14)21)7(17)12-2-6(15)16/h4-5H,1-3,11H2,(H,12,17)(H,13,20)(H,15,16)(H,18,19)/f/h12-13,15,18H
InChI_3D	1S/C10H14N4O7S/c11-4(8(18)19)1-13-9(20)14-5(3-22-10(14)21)7(17)12-2-6(15)16/h4-5H,1-3,11H2,(H,12,17)(H,13,20)(H,15,16)(H,18,19)/t4-,5-/m0/s1
AuxInfo	1/1/N:9,8,6,10,7,3,2,4,5,1,12,13,14,11,17,20,16,18,21,19,15,22/E:(15,16)(18,19)/F:9,8,6,10,7,3,2,4,5,1,12,13,14,11,20,17,16,21,18,19,15,22/rA:36cCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3;;s4s9;s1s5s7;s10;s2s8;s5s9;d1;d2;d3;d4;d5;s3;s4;s1s6;s6;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s14;s20;s21;/rC:1.3131,.9519,0;-1.7124,-.3608,0;-3.9801,-1.7237,0;4.5663,-1.7388,0;1.5883,-.8097,0;-.3065,.9519,0;;-3.0016,-1.5175,0;3.1698,-1.516,0;3.7566,-2.3257,0;1.0014,0,0;4.3435,-3.1354,0;-2.0231,-1.3113,0;2.5829,-.7063,0;2.2646,1.2597,0;-2.3802,.3835,0;-4.6479,-.9794,0;5.4794,-2.1466,0;1.1805,-1.7228,0;-4.2908,-2.6742,0;4.4629,-.7442,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;.0518,-.4973,0;-3.1047,-1.0282,0;-2.8985,-2.0068,0;2.7649,-1.8094,0;3.5746,-1.2226,0;3.3518,-2.6191,0;4.8408,-3.0837,0;4.1396,-3.5919,0;-1.6892,-1.6835,0;2.7868,-.2498,0;-4.7801,-2.7773,0;4.8678,-.4507,0;
Duplicates	CHEMBL5191300_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p0.sdf