CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106423_s0_p0_t1 (6767)

Formula C₁₀H₂₁N₄O₂

MW 229.3

InChIKey KYTTVZPAFLABJB-AWUOTQSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.23

logP 0.2475

PSA 126.84

MR 65.6037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.33745

PM7_Total_Energy_ev -2840.47345

PM7_Electronic_Energy_ev -18687.9824

PM7_Dipole_Debye 8.72324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.034

PM7_LUMO_Energy_ev -2.972

PM7_COSMO_Area_square_ang 274.78

PM7_COSMO_Volue_cubic_ang 288.71

PM7_Electron_Affinity_ev 2.972

PM7_Ionization_Energy_ev 13.034

PM7_Energy_Gap_ev 10.062

PM7_Global_Hardness_ev 5.031

PM7_Global_Softness_ev 0.19876764062810576

PM7_Chemical_Potential_ev -8.003

PM7_Electronigativity_ev 8.003

PM7_Back_Donation_Energy_ev -1.25775

PM7_Electrophilicity_ev 6.365335817928841

OPENEYE_Name (2~{S})-5-[amino-(but-3-enylamino)methylene]ammonio-2-azaniumyl-pentanoate

SMILES C=CCCNC(=[NH+]CCCC(C(=O)[O-])[NH3+])N

Canonical_SMILES C=CCCN/C(=[NH]/CCC[C@@H](C(=O)O)[NH3+])/N

InChI 1/C10H20N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h2,8H,1,3-7,11H2,(H,15,16)(H3,12,13,14)/p+1/fC10H21N4O2/h11,13-14H,12H2/q+1

InChI_3D 1S/C10H21N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h2,8,13-14H,1,3-7,11-12H2,(H,15,16)/p+1/b14-10+/t8-/m0/s1

AuxInfo 1/1/N:1,2,5,6,7,8,9,10,3,4,14,11,12,13,15,16/E:(15,16)/F:m/E:m/rA:37cCCCCCCCCCCNNN+N+O-OHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s5;s6;s3s7;s4;s4s8;w4s9;s10;s3;d3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;1,0,0;2.866,7.4282,0;3.5,2.5981,0;1.5,.866,0;3,5.1962,0;2.5,6.0622,0;2,1.7321,0;3.5,4.3301,0;2,6.9282,0;4,1.7321,0;2.5,2.5981,0;4,3.4641,0;1.5,7.7942,0;2.866,8.4282,0;3.732,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;3.433,5.4462,0;2.567,4.9462,0;2.067,5.8122,0;2.933,6.3122,0;2.433,1.4821,0;1.567,1.9821,0;3.933,4.5801,0;3.067,4.0801,0;1.567,6.6782,0;4.5,1.7321,0;3.75,1.299,0;2.25,3.0311,0;4.5,3.4641,0;1.067,7.5442,0;1.933,8.0442,0;1.25,8.2272,0;

Duplicates CHEMBL106423_s0_p0_t1;CHEMBL106423_s0_p7_t0;CHEMBL106423_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t1.sdf

Formula	C₁₀H₂₁N₄O₂
MW	229.3
InChIKey	KYTTVZPAFLABJB-AWUOTQSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.23
logP	0.2475
PSA	126.84
MR	65.6037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.33745
PM7_Total_Energy_ev	-2840.47345
PM7_Electronic_Energy_ev	-18687.9824
PM7_Dipole_Debye	8.72324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.034
PM7_LUMO_Energy_ev	-2.972
PM7_COSMO_Area_square_ang	274.78
PM7_COSMO_Volue_cubic_ang	288.71
PM7_Electron_Affinity_ev	2.972
PM7_Ionization_Energy_ev	13.034
PM7_Energy_Gap_ev	10.062
PM7_Global_Hardness_ev	5.031
PM7_Global_Softness_ev	0.19876764062810576
PM7_Chemical_Potential_ev	-8.003
PM7_Electronigativity_ev	8.003
PM7_Back_Donation_Energy_ev	-1.25775
PM7_Electrophilicity_ev	6.365335817928841
OPENEYE_Name	(2~{S})-5-[amino-(but-3-enylamino)methylene]ammonio-2-azaniumyl-pentanoate
SMILES	C=CCCNC(=[NH+]CCCC(C(=O)[O-])[NH3+])N
Canonical_SMILES	C=CCCN/C(=[NH]/CCC[C@@H](C(=O)O)[NH3+])/N
InChI	1/C10H20N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h2,8H,1,3-7,11H2,(H,15,16)(H3,12,13,14)/p+1/fC10H21N4O2/h11,13-14H,12H2/q+1
InChI_3D	1S/C10H21N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h2,8,13-14H,1,3-7,11-12H2,(H,15,16)/p+1/b14-10+/t8-/m0/s1
AuxInfo	1/1/N:1,2,5,6,7,8,9,10,3,4,14,11,12,13,15,16/E:(15,16)/F:m/E:m/rA:37cCCCCCCCCCCNNN+N+O-OHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s5;s6;s3s7;s4;s4s8;w4s9;s10;s3;d3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;1,0,0;2.866,7.4282,0;3.5,2.5981,0;1.5,.866,0;3,5.1962,0;2.5,6.0622,0;2,1.7321,0;3.5,4.3301,0;2,6.9282,0;4,1.7321,0;2.5,2.5981,0;4,3.4641,0;1.5,7.7942,0;2.866,8.4282,0;3.732,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;3.433,5.4462,0;2.567,4.9462,0;2.067,5.8122,0;2.933,6.3122,0;2.433,1.4821,0;1.567,1.9821,0;3.933,4.5801,0;3.067,4.0801,0;1.567,6.6782,0;4.5,1.7321,0;3.75,1.299,0;2.25,3.0311,0;4.5,3.4641,0;1.067,7.5442,0;1.933,8.0442,0;1.25,8.2272,0;
Duplicates	CHEMBL106423_s0_p0_t1;CHEMBL106423_s0_p7_t0;CHEMBL106423_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106423_s0_p0_t1.sdf