CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15727_p0_t1 (5118)

Formula C₉H₁₄N₄O₃

MW 226.23

InChIKey CQOVPNPJLQNMDC-MSCSSKODNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP -1.4555

PSA 122.72

MR 56.3273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.71761

PM7_Total_Energy_ev -2923.17788

PM7_Electronic_Energy_ev -17456.10217

PM7_Dipole_Debye 31.44317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.052

PM7_LUMO_Energy_ev -1.935

PM7_COSMO_Area_square_ang 252.36

PM7_COSMO_Volue_cubic_ang 263.11

PM7_Electron_Affinity_ev 1.935

PM7_Ionization_Energy_ev 8.052

PM7_Energy_Gap_ev 6.117

PM7_Global_Hardness_ev 3.0585

PM7_Global_Softness_ev 0.3269576589831617

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -0.764625

PM7_Electrophilicity_ev 4.076351520353114

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

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

Canonical_SMILES [NH3+]CCC(=O)N[C@H](C(=O)O)Cc1[nH]cnc1

InChI 1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h10,12-13H

InChI_3D 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p+1/t7-/m0/s1

AuxInfo 1/1/N:7,8,6,1,2,3,9,4,5,13,10,11,12,15,14,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s5s6;s1d2;s2s3;s4s9;s8;s5;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-2.5175,.618,0;-1.2577,1.2606,0;-4.3195,3.1646,0;-5.2707,3.4732,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-6.2218,3.7819,0;-1.8481,-.1249,0;-2.6254,3.5253,0;-3.4956,.4097,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-4.1652,3.6402,0;-4.4738,2.689,0;-5.425,2.9976,0;-5.1163,3.9488,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.5315,1.5431,0;-6.3762,3.3063,0;-6.0675,4.2575,0;-6.6974,3.9362,0;

Duplicates ChEBI15727_p0_t1;ChEBI15727_p7_t1;ChEBI32024_m1_p7;ChEBI57485_t1;ChEBI66874_p0_t1;ChEBI66874_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t1.sdf

Formula	C₉H₁₄N₄O₃
MW	226.23
InChIKey	CQOVPNPJLQNMDC-MSCSSKODNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	-1.4555
PSA	122.72
MR	56.3273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.71761
PM7_Total_Energy_ev	-2923.17788
PM7_Electronic_Energy_ev	-17456.10217
PM7_Dipole_Debye	31.44317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.052
PM7_LUMO_Energy_ev	-1.935
PM7_COSMO_Area_square_ang	252.36
PM7_COSMO_Volue_cubic_ang	263.11
PM7_Electron_Affinity_ev	1.935
PM7_Ionization_Energy_ev	8.052
PM7_Energy_Gap_ev	6.117
PM7_Global_Hardness_ev	3.0585
PM7_Global_Softness_ev	0.3269576589831617
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-0.764625
PM7_Electrophilicity_ev	4.076351520353114
OPENEYE_Name	(2~{S})-2-(3-azaniumylpropanoylamino)-3-(1~{H}-imidazol-5-yl)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])NC(=O)CC[NH3+]
Canonical_SMILES	[NH3+]CCC(=O)N[C@H](C(=O)O)Cc1[nH]cnc1
InChI	1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h10,12-13H
InChI_3D	1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p+1/t7-/m0/s1
AuxInfo	1/1/N:7,8,6,1,2,3,9,4,5,13,10,11,12,15,14,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s5s6;s1d2;s2s3;s4s9;s8;s5;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s13;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-2.5175,.618,0;-1.2577,1.2606,0;-4.3195,3.1646,0;-5.2707,3.4732,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-6.2218,3.7819,0;-1.8481,-.1249,0;-2.6254,3.5253,0;-3.4956,.4097,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-4.1652,3.6402,0;-4.4738,2.689,0;-5.425,2.9976,0;-5.1163,3.9488,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.5315,1.5431,0;-6.3762,3.3063,0;-6.0675,4.2575,0;-6.6974,3.9362,0;
Duplicates	ChEBI15727_p0_t1;ChEBI15727_p7_t1;ChEBI32024_m1_p7;ChEBI57485_t1;ChEBI66874_p0_t1;ChEBI66874_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15727_p0_t1.sdf