CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104066_p0 (4197)

Formula C₁₀H₁₇N₅O₃S

MW 287.34

InChIKey FMZJZSPRGRLBEI-DCCPWTPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.54

logP 0.7052

PSA 162.81

MR 70.7033

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.75218

PM7_Total_Energy_ev -3450.70562

PM7_Electronic_Energy_ev -23966.03151

PM7_Dipole_Debye 7.20614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 284.1

PM7_COSMO_Volue_cubic_ang 339.62

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.6695139895078692

OPENEYE_Name 2-[[[(3~{R})-3-amino-4-(2-aminothiazol-4-yl)butanoyl]amino]-methyl-amino]acetic acid

SMILES c1c(nc(s1)N)CC(CC(=O)NN(C)CC(=O)O)N

Canonical_SMILES CN(NC(=O)C[C@@H](Cc1csc(n1)N)N)CC(=O)O

InChI 1/C10H17N5O3S/c1-15(4-9(17)18)14-8(16)3-6(11)2-7-5-19-10(12)13-7/h5-6H,2-4,11H2,1H3,(H2,12,13)(H,14,16)(H,17,18)/f/h14,17H,12H2

InChI_3D 1S/C10H17N5O3S/c1-15(4-9(17)18)14-8(16)3-6(11)2-7-5-19-10(12)13-7/h5-6H,2-4,11H2,1H3,(H2,12,13)(H,14,16)(H,17,18)/t6-/m1/s1

AuxInfo 1/1/N:6,7,8,9,1,10,2,4,5,3,13,12,11,14,15,16,17,18,19/E:(17,18)/F:6,7,8,9,1,10,2,4,5,3,13,12,11,14,15,16,18,17,19/rA:36cCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s4;s5;s7s8;s2d3;s3;s10;s4;s6s9s14;d4;d5;s5;s1s3;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s18;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.3554,-3.2329,0;-3.1276,-5.7635,0;-4.9331,-3.8295,0;-.5889,-.8082,0;-1.7666,-2.4247,0;-3.5332,-4.8494,0;-1.1777,-1.6165,0;1.0014,0,0;2.2646,1.2597,0;-.3695,-2.2053,0;-3.3498,-3.1271,0;-3.9387,-3.9353,0;-1.9499,-4.147,0;-2.1332,-5.8694,0;-3.7165,-6.5717,0;.5007,1.5426,0;-.7821,1.1062,0;-4.8801,-3.3323,0;-4.986,-4.3267,0;-5.4302,-3.7766,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-3.0761,-4.6467,0;-3.9902,-5.0522,0;-1.5818,-1.322,0;2.3692,1.7486,0;2.6357,.9246,0;.0876,-2.0026,0;-.4224,-2.7025,0;-3.5526,-2.6701,0;-3.5137,-7.0288,0;

Duplicates CHEMBL104066_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104066_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104066_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104066_p0.sdf

Formula	C₁₀H₁₇N₅O₃S
MW	287.34
InChIKey	FMZJZSPRGRLBEI-DCCPWTPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.54
logP	0.7052
PSA	162.81
MR	70.7033
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.75218
PM7_Total_Energy_ev	-3450.70562
PM7_Electronic_Energy_ev	-23966.03151
PM7_Dipole_Debye	7.20614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	284.1
PM7_COSMO_Volue_cubic_ang	339.62
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.6695139895078692
OPENEYE_Name	2-[[[(3~{R})-3-amino-4-(2-aminothiazol-4-yl)butanoyl]amino]-methyl-amino]acetic acid
SMILES	c1c(nc(s1)N)CC(CC(=O)NN(C)CC(=O)O)N
Canonical_SMILES	CN(NC(=O)C[C@@H](Cc1csc(n1)N)N)CC(=O)O
InChI	1/C10H17N5O3S/c1-15(4-9(17)18)14-8(16)3-6(11)2-7-5-19-10(12)13-7/h5-6H,2-4,11H2,1H3,(H2,12,13)(H,14,16)(H,17,18)/f/h14,17H,12H2
InChI_3D	1S/C10H17N5O3S/c1-15(4-9(17)18)14-8(16)3-6(11)2-7-5-19-10(12)13-7/h5-6H,2-4,11H2,1H3,(H2,12,13)(H,14,16)(H,17,18)/t6-/m1/s1
AuxInfo	1/1/N:6,7,8,9,1,10,2,4,5,3,13,12,11,14,15,16,17,18,19/E:(17,18)/F:6,7,8,9,1,10,2,4,5,3,13,12,11,14,15,16,18,17,19/rA:36cCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s4;s5;s7s8;s2d3;s3;s10;s4;s6s9s14;d4;d5;s5;s1s3;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s18;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.3554,-3.2329,0;-3.1276,-5.7635,0;-4.9331,-3.8295,0;-.5889,-.8082,0;-1.7666,-2.4247,0;-3.5332,-4.8494,0;-1.1777,-1.6165,0;1.0014,0,0;2.2646,1.2597,0;-.3695,-2.2053,0;-3.3498,-3.1271,0;-3.9387,-3.9353,0;-1.9499,-4.147,0;-2.1332,-5.8694,0;-3.7165,-6.5717,0;.5007,1.5426,0;-.7821,1.1062,0;-4.8801,-3.3323,0;-4.986,-4.3267,0;-5.4302,-3.7766,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-3.0761,-4.6467,0;-3.9902,-5.0522,0;-1.5818,-1.322,0;2.3692,1.7486,0;2.6357,.9246,0;.0876,-2.0026,0;-.4224,-2.7025,0;-3.5526,-2.6701,0;-3.5137,-7.0288,0;
Duplicates	CHEMBL104066_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104066_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104066_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104066_p0.sdf