CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189415_p7 (103649)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey HRRYYCWYCMJNGA-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.23

logP -0.9626

PSA 93.62

MR 43.7496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.6708

PM7_Total_Energy_ev -2156.36282

PM7_Electronic_Energy_ev -11667.16731

PM7_Dipole_Debye 14.03126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 189.8

PM7_COSMO_Volue_cubic_ang 202.03

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 9.835

PM7_Global_Hardness_ev 4.9175

PM7_Global_Softness_ev 0.20335536349771224

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.229375

PM7_Electrophilicity_ev 2.0493757244534825

OPENEYE_Name (2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)-2-methyl-propanoate

SMILES c1c([nH]cn1)CC(C(=O)[O-])(C)[NH3+]

Canonical_SMILES C[C@@]([NH3+])(C(=O)O)Cc1cnc[nH]1

InChI 1/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h8,10H

InChI_3D 1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/p+1/t7-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,4,7,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+OO-HHHHHHHHHHH/rB:;d1;;;s3;s4s5s6;s1d2;s2s3;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s9;s10;s10;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-3.3683,2.8559,0;-3.9029,1.2084,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3758,2.6747,0;-1.4246,2.3661,0;-1.7459,2.996,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-2.0419,.4637,0;-2.9931,.7724,0;-2.6718,.1424,0;

Duplicates ChEBI189415_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p7.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	HRRYYCWYCMJNGA-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.23
logP	-0.9626
PSA	93.62
MR	43.7496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.6708
PM7_Total_Energy_ev	-2156.36282
PM7_Electronic_Energy_ev	-11667.16731
PM7_Dipole_Debye	14.03126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	189.8
PM7_COSMO_Volue_cubic_ang	202.03
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	9.835
PM7_Global_Hardness_ev	4.9175
PM7_Global_Softness_ev	0.20335536349771224
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.229375
PM7_Electrophilicity_ev	2.0493757244534825
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)-2-methyl-propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])(C)[NH3+]
Canonical_SMILES	C[C@@]([NH3+])(C(=O)O)Cc1cnc[nH]1
InChI	1/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h8,10H
InChI_3D	1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/p+1/t7-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,4,7,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+OO-HHHHHHHHHHH/rB:;d1;;;s3;s4s5s6;s1d2;s2s3;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s9;s10;s10;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-3.3683,2.8559,0;-3.9029,1.2084,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3758,2.6747,0;-1.4246,2.3661,0;-1.7459,2.996,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-2.0419,.4637,0;-2.9931,.7724,0;-2.6718,.1424,0;
Duplicates	ChEBI189415_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p7.sdf