CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18412_s0_p0_t0 (7018)

Formula C₆H₁₅N₄O₅P

MW 254.18

InChIKey CCTIOCVIZPCTGO-USRYBTOZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.03

logP -0.033

PSA 178.57

MR 55.6164

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.0587

PM7_Total_Energy_ev -3338.47225

PM7_Electronic_Energy_ev -18270.07592

PM7_Dipole_Debye 5.07535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 269.93

PM7_COSMO_Volue_cubic_ang 278.95

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.481747103064067

OPENEYE_Name (2~{S})-2-amino-5-[(~{N}-phosphonocarbamimidoyl)amino]pentanoic acid

SMILES C(=O)(C(CCCNC(=N)NP(=O)(O)O)N)O

Canonical_SMILES N=C(NP(=O)(O)O)NCCC[C@@H](C(=O)O)N

InChI 1/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/f/h8-11,13-14H

InChI_3D 1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,8,7,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:3,4,5,6,1,2,8,7,9,10,13,11,14,15,12,16/E:(13,14)/rA:31cCCCCCCNNNNOOOOOPHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s6;s2s5;s2;d1;;s1;;;s10d12s14s15;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s13;s14;s15;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;3.8301,-4.366,0;1,0,0;4.8301,-5.366,0;-.5,.866,0;2.8301,-5.366,0;3.8301,-6.366,0;3.8301,-5.366,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;1.6651,-4.116,0;-1.799,-.616,0;-1.366,.134,0;3.3971,-2.616,0;4.2631,-4.116,0;-.25,1.299,0;2.5801,-5.799,0;4.2631,-6.616,0;

Duplicates ChEBI18412_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t0.sdf

Formula	C₆H₁₅N₄O₅P
MW	254.18
InChIKey	CCTIOCVIZPCTGO-USRYBTOZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.03
logP	-0.033
PSA	178.57
MR	55.6164
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.0587
PM7_Total_Energy_ev	-3338.47225
PM7_Electronic_Energy_ev	-18270.07592
PM7_Dipole_Debye	5.07535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	269.93
PM7_COSMO_Volue_cubic_ang	278.95
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.481747103064067
OPENEYE_Name	(2~{S})-2-amino-5-[(~{N}-phosphonocarbamimidoyl)amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=N)NP(=O)(O)O)N)O
Canonical_SMILES	N=C(NP(=O)(O)O)NCCC[C@@H](C(=O)O)N
InChI	1/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/f/h8-11,13-14H
InChI_3D	1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,8,7,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:3,4,5,6,1,2,8,7,9,10,13,11,14,15,12,16/E:(13,14)/rA:31cCCCCCCNNNNOOOOOPHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s6;s2s5;s2;d1;;s1;;;s10d12s14s15;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s13;s14;s15;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;3.8301,-4.366,0;1,0,0;4.8301,-5.366,0;-.5,.866,0;2.8301,-5.366,0;3.8301,-6.366,0;3.8301,-5.366,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;1.6651,-4.116,0;-1.799,-.616,0;-1.366,.134,0;3.3971,-2.616,0;4.2631,-4.116,0;-.25,1.299,0;2.5801,-5.799,0;4.2631,-6.616,0;
Duplicates	ChEBI18412_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t0.sdf