CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40617_p0 (12919)

Formula C₇H₁₇N₄O₂

MW 189.24

InChIKey AATIXZODJZMQQA-GBXVWIFJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.37

logP 1.1555

PSA 127.39

MR 50.3047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.07021

PM7_Total_Energy_ev -2419.17261

PM7_Electronic_Energy_ev -14397.61658

PM7_Dipole_Debye 11.55346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.033

PM7_LUMO_Energy_ev -4.236

PM7_COSMO_Area_square_ang 225.99

PM7_COSMO_Volue_cubic_ang 243.89

PM7_Electron_Affinity_ev 4.236

PM7_Ionization_Energy_ev 13.033

PM7_Energy_Gap_ev 8.797

PM7_Global_Hardness_ev 4.3985

PM7_Global_Softness_ev 0.22735023303398885

PM7_Chemical_Potential_ev -8.6345

PM7_Electronigativity_ev 8.6345

PM7_Back_Donation_Energy_ev -1.099625

PM7_Electrophilicity_ev 8.475001733545527

OPENEYE_Name [amino-[[(1~{S},4~{S})-4-amino-4-carboxy-1-methyl-butyl]amino]methylene]ammonium

SMILES C(=O)(C(CCC(C)NC(=[NH2+])N)N)O

Canonical_SMILES C[C@H](NC(=[NH2])N)CC[C@@H](C(=O)O)N

InChI 1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/fC7H17N4O2/h11-12H,9-10H2/q+1

InChI_3D 1S/C7H17N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5,11H,2-3,8-10H2,1H3,(H,12,13)/t4-,5-/m0/s1

AuxInfo 1/1/N:3,5,4,7,6,1,2,9,8,11,10,12,13/E:(9,10)(12,13)/F:3,5,4,7,6,1,2,9,8,11,10,13,12/E:(9,10)/rA:30cCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s2;s6;s2s7;d2;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s13;/rC:;3.5981,-1.5,0;1.5981,-3.2321,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;4.0981,-.634,0;-1.366,-.366,0;2.5981,-1.5,0;4.0981,-2.366,0;1,0,0;-.5,.866,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;2.5311,-2.616,0;4.5981,-.634,0;3.8481,-.201,0;-1.366,.134,0;-1.799,-.616,0;2.3481,-1.067,0;3.8481,-2.799,0;4.5981,-2.366,0;-.25,1.299,0;

Duplicates ChEBI40617_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40617_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40617_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40617_p0.sdf

Formula	C₇H₁₇N₄O₂
MW	189.24
InChIKey	AATIXZODJZMQQA-GBXVWIFJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.37
logP	1.1555
PSA	127.39
MR	50.3047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.07021
PM7_Total_Energy_ev	-2419.17261
PM7_Electronic_Energy_ev	-14397.61658
PM7_Dipole_Debye	11.55346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.033
PM7_LUMO_Energy_ev	-4.236
PM7_COSMO_Area_square_ang	225.99
PM7_COSMO_Volue_cubic_ang	243.89
PM7_Electron_Affinity_ev	4.236
PM7_Ionization_Energy_ev	13.033
PM7_Energy_Gap_ev	8.797
PM7_Global_Hardness_ev	4.3985
PM7_Global_Softness_ev	0.22735023303398885
PM7_Chemical_Potential_ev	-8.6345
PM7_Electronigativity_ev	8.6345
PM7_Back_Donation_Energy_ev	-1.099625
PM7_Electrophilicity_ev	8.475001733545527
OPENEYE_Name	[amino-[[(1~{S},4~{S})-4-amino-4-carboxy-1-methyl-butyl]amino]methylene]ammonium
SMILES	C(=O)(C(CCC(C)NC(=[NH2+])N)N)O
Canonical_SMILES	C[C@H](NC(=[NH2])N)CC[C@@H](C(=O)O)N
InChI	1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/fC7H17N4O2/h11-12H,9-10H2/q+1
InChI_3D	1S/C7H17N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5,11H,2-3,8-10H2,1H3,(H,12,13)/t4-,5-/m0/s1
AuxInfo	1/1/N:3,5,4,7,6,1,2,9,8,11,10,12,13/E:(9,10)(12,13)/F:3,5,4,7,6,1,2,9,8,11,10,13,12/E:(9,10)/rA:30cCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s2;s6;s2s7;d2;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s13;/rC:;3.5981,-1.5,0;1.5981,-3.2321,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;4.0981,-.634,0;-1.366,-.366,0;2.5981,-1.5,0;4.0981,-2.366,0;1,0,0;-.5,.866,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;2.5311,-2.616,0;4.5981,-.634,0;3.8481,-.201,0;-1.366,.134,0;-1.799,-.616,0;2.3481,-1.067,0;3.8481,-2.799,0;4.5981,-2.366,0;-.25,1.299,0;
Duplicates	ChEBI40617_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40617_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40617_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40617_p0.sdf