CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6072_p7 (2664)

Formula C₇H₉N₃O₄

MW 199.17

InChIKey AZSWUZQIIMMKOZ-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.56

logP -2.7683

PSA 119.8

MR 47.9356

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.78011

PM7_Total_Energy_ev -2720.64613

PM7_Electronic_Energy_ev -14966.75521

PM7_Dipole_Debye 8.1014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 202.48

PM7_COSMO_Volue_cubic_ang 215.65

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 2.8141241822693437

OPENEYE_Name (2~{S})-2-azaniumyl-3-(2,4-dioxo-1~{H}-pyrimidin-3-yl)propanoate

SMILES c1c[nH]c(=O)n(c1=O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cn1c(=O)cc[nH]c1=O

InChI 1/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/f/h8-9H

InChI_3D 1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/p+1/t4-/m0/s1

AuxInfo 1/1/N:1,2,6,7,3,5,4,10,8,9,11,13,14,12/E:(12,13)/F:m/E:m/rA:23cCCCCCCCNNN+OOOO-HHHHHHHHH/rB:d1;s1;;;;s5s6;s2s4;s3s4s6;s7;d3;d4;d5;s5;s1;s2;s6;s6;s7;s8;s10;s10;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9667,-.1371,0;2.6001,-.5012,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;4.3308,-1.5036,0;.8674,-1.4976,0;2.6023,1.5026,0;3.4679,.7297,0;4.9667,-.1384,0;-.4327,-.2506,0;-.4337,1.2538,0;2.8507,-.0685,0;2.3495,-.9339,0;3.2149,-1.4351,0;.8674,2.0126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;4.7635,-1.7542,0;

Duplicates ChEBI6072_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6072_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6072_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6072_p7.sdf

Formula	C₇H₉N₃O₄
MW	199.17
InChIKey	AZSWUZQIIMMKOZ-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.56
logP	-2.7683
PSA	119.8
MR	47.9356
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.78011
PM7_Total_Energy_ev	-2720.64613
PM7_Electronic_Energy_ev	-14966.75521
PM7_Dipole_Debye	8.1014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	202.48
PM7_COSMO_Volue_cubic_ang	215.65
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	2.8141241822693437
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2,4-dioxo-1~{H}-pyrimidin-3-yl)propanoate
SMILES	c1c[nH]c(=O)n(c1=O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cn1c(=O)cc[nH]c1=O
InChI	1/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/f/h8-9H
InChI_3D	1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,2,6,7,3,5,4,10,8,9,11,13,14,12/E:(12,13)/F:m/E:m/rA:23cCCCCCCCNNN+OOOO-HHHHHHHHH/rB:d1;s1;;;;s5s6;s2s4;s3s4s6;s7;d3;d4;d5;s5;s1;s2;s6;s6;s7;s8;s10;s10;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9667,-.1371,0;2.6001,-.5012,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;4.3308,-1.5036,0;.8674,-1.4976,0;2.6023,1.5026,0;3.4679,.7297,0;4.9667,-.1384,0;-.4327,-.2506,0;-.4337,1.2538,0;2.8507,-.0685,0;2.3495,-.9339,0;3.2149,-1.4351,0;.8674,2.0126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;4.7635,-1.7542,0;
Duplicates	ChEBI6072_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6072_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6072_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6072_p7.sdf