CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03024 (3304)

Formula C₇H₁₀N₂OS

MW 170.23

InChIKey KFMAJVLZSDMFBV-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.684

PSA 84.22

MR 46.1054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.68321

PM7_Total_Energy_ev -1838.79443

PM7_Electronic_Energy_ev -9349.15222

PM7_Dipole_Debye 4.45564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 198.49

PM7_COSMO_Volue_cubic_ang 203.95

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.8056443556443558

OPENEYE_Name (2~{S})-3-(2-aminothiazol-4-yl)-2-methyl-propanal

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

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

InChI 1/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/f/h8H2

InChI_3D 1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1

AuxInfo 1/1/N:5,6,4,1,7,2,3,9,8,10,11/F:m/rA:21cCCCCCCCNNOSHHHHHHHHHH/rB:d1;;;;s2;s4s5s6;s2d3;s3;d4;s1s3;s1;s4;s5;s5;s5;s6;s6;s7;s9;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.3695,-2.2053,0;-1.7666,-2.4247,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;2.2646,1.2597,0;-.4753,-3.1997,0;.5007,1.5426,0;-.7821,1.1062,0;.0876,-2.0026,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.061,-2.8288,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.322,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates DB03024

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03024.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03024.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03024.sdf

Formula	C₇H₁₀N₂OS
MW	170.23
InChIKey	KFMAJVLZSDMFBV-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.684
PSA	84.22
MR	46.1054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.68321
PM7_Total_Energy_ev	-1838.79443
PM7_Electronic_Energy_ev	-9349.15222
PM7_Dipole_Debye	4.45564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	198.49
PM7_COSMO_Volue_cubic_ang	203.95
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.8056443556443558
OPENEYE_Name	(2~{S})-3-(2-aminothiazol-4-yl)-2-methyl-propanal
SMILES	c1c(nc(s1)N)CC(C=O)C
Canonical_SMILES	C[C@H](C=O)Cc1csc(n1)N
InChI	1/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1
AuxInfo	1/1/N:5,6,4,1,7,2,3,9,8,10,11/F:m/rA:21cCCCCCCCNNOSHHHHHHHHHH/rB:d1;;;;s2;s4s5s6;s2d3;s3;d4;s1s3;s1;s4;s5;s5;s5;s6;s6;s7;s9;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.3695,-2.2053,0;-1.7666,-2.4247,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;2.2646,1.2597,0;-.4753,-3.1997,0;.5007,1.5426,0;-.7821,1.1062,0;.0876,-2.0026,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.061,-2.8288,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.322,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	DB03024
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03024.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03024.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03024.sdf