CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18323_p7 (6960)

Formula C₁₀H₁₆N₄O₃

MW 240.26

InChIKey MYYIAHXIVFADCU-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 3

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 -1.83

logP -1.4451

PSA 111.86

MR 61.2286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.73436

PM7_Total_Energy_ev -3073.729

PM7_Electronic_Energy_ev -20690.57458

PM7_Dipole_Debye 20.5658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.986

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 244.1

PM7_COSMO_Volue_cubic_ang 283.24

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 7.986

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.199

PM7_Electronigativity_ev 4.199

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 2.3279114074465275

OPENEYE_Name (2~{S})-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate

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

Canonical_SMILES [NH3+]CCC(=O)N[C@H](C(=O)O)Cc1cncn1C

InChI 1/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/f/h11,13H

InChI_3D 1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p+1/t8-/m0/s1

AuxInfo 1/1/N:6,8,9,7,1,2,3,10,4,5,13,11,14,12,15,16,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;s8;s5s7;s1d2;s2s3s6;s9;s4s10;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-2.5175,.618,0;.4992,2.5426,0;-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;-6.2218,3.7819,0;-3.16,1.8779,0;-2.6254,3.5253,0;-1.8481,-.1249,0;-3.4956,.4097,0;-.2944,-.4041,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.1034,1.7361,0;-1.412,.785,0;-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;-6.3762,3.3063,0;-6.0675,4.2575,0;-3.5315,1.5431,0;-6.6974,3.9362,0;

Duplicates ChEBI18323_p7;ChEBI58445

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p7.sdf

Formula	C₁₀H₁₆N₄O₃
MW	240.26
InChIKey	MYYIAHXIVFADCU-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	3
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	-1.83
logP	-1.4451
PSA	111.86
MR	61.2286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.73436
PM7_Total_Energy_ev	-3073.729
PM7_Electronic_Energy_ev	-20690.57458
PM7_Dipole_Debye	20.5658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.986
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	244.1
PM7_COSMO_Volue_cubic_ang	283.24
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	7.986
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.199
PM7_Electronigativity_ev	4.199
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	2.3279114074465275
OPENEYE_Name	(2~{S})-2-(3-azaniumylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoate
SMILES	c1c(n(cn1)C)CC(C(=O)[O-])NC(=O)CC[NH3+]
Canonical_SMILES	[NH3+]CCC(=O)N[C@H](C(=O)O)Cc1cncn1C
InChI	1/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/f/h11,13H
InChI_3D	1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p+1/t8-/m0/s1
AuxInfo	1/1/N:6,8,9,7,1,2,3,10,4,5,13,11,14,12,15,16,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;s8;s5s7;s1d2;s2s3s6;s9;s4s10;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-2.5175,.618,0;.4992,2.5426,0;-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;-6.2218,3.7819,0;-3.16,1.8779,0;-2.6254,3.5253,0;-1.8481,-.1249,0;-3.4956,.4097,0;-.2944,-.4041,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.1034,1.7361,0;-1.412,.785,0;-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;-6.3762,3.3063,0;-6.0675,4.2575,0;-3.5315,1.5431,0;-6.6974,3.9362,0;
Duplicates	ChEBI18323_p7;ChEBI58445
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p7.sdf