CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18412_s0_p0_t1 (7019)

Formula C₆H₁₄N₄O₅P

MW 253.17

InChIKey CCTIOCVIZPCTGO-DRRWVVFJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.67

logP -1.2359

PSA 194.18

MR 57.8368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.04908

PM7_Total_Energy_ev -3326.01277

PM7_Electronic_Energy_ev -19991.54495

PM7_Dipole_Debye 15.26962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.637

PM7_LUMO_Energy_ev 3.615

PM7_COSMO_Area_square_ang 234.69

PM7_COSMO_Volue_cubic_ang 258.98

PM7_Electron_Affinity_ev -3.615

PM7_Ionization_Energy_ev 5.637

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -1.011

PM7_Electronigativity_ev 1.011

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 0.11047568093385214

OPENEYE_Name (2~{S})-5-[amino-(phosphonatoamino)methylene]ammonio-2-azaniumyl-pentanoate

SMILES C(=O)(C(CCC[NH+]=C(N)NP(=O)([O-])[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CCC/[NH]=C(/NP(=O)(O)O)N)[NH3+]

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)/p-1/fC6H14N4O5P/h7,9-10H,8H2/q-1

InChI_3D 1S/C6H16N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4,9H,1-3,7-8H2,(H,11,12)(H3,10,13,14,15)/p+1/b9-6+/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,10,7,9,8,11,14,12,13,15,16/E:(11,12)(13,14,15)/F:m/E:m/rA:30cCCCCCCNNN+N+O-O-O-OOPHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s2;w2s5;s6;s1;;;d1;;s8s12s13d15;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-4.366,0;2.0981,-4.366,0;2.9641,-2.866,0;-1.366,-.366,0;-.5,.866,0;1.0981,-5.366,0;3.0981,-5.366,0;1,0,0;2.0981,-6.366,0;2.0981,-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;4.2631,-4.116,0;3.8301,-4.866,0;1.6651,-4.116,0;3.3971,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI18412_s0_p0_t1;ChEBI18412_s0_p7_t0;ChEBI18412_s0_p7_t1;ChEBI58477_t0;ChEBI58477_t1;ChEBI168795_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t1.sdf

Formula	C₆H₁₄N₄O₅P
MW	253.17
InChIKey	CCTIOCVIZPCTGO-DRRWVVFJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.67
logP	-1.2359
PSA	194.18
MR	57.8368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.04908
PM7_Total_Energy_ev	-3326.01277
PM7_Electronic_Energy_ev	-19991.54495
PM7_Dipole_Debye	15.26962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.637
PM7_LUMO_Energy_ev	3.615
PM7_COSMO_Area_square_ang	234.69
PM7_COSMO_Volue_cubic_ang	258.98
PM7_Electron_Affinity_ev	-3.615
PM7_Ionization_Energy_ev	5.637
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-1.011
PM7_Electronigativity_ev	1.011
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	0.11047568093385214
OPENEYE_Name	(2~{S})-5-[amino-(phosphonatoamino)methylene]ammonio-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCC[NH+]=C(N)NP(=O)([O-])[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCC/[NH]=C(/NP(=O)(O)O)N)[NH3+]
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)/p-1/fC6H14N4O5P/h7,9-10H,8H2/q-1
InChI_3D	1S/C6H16N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4,9H,1-3,7-8H2,(H,11,12)(H3,10,13,14,15)/p+1/b9-6+/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,10,7,9,8,11,14,12,13,15,16/E:(11,12)(13,14,15)/F:m/E:m/rA:30cCCCCCCNNN+N+O-O-O-OOPHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s2;w2s5;s6;s1;;;d1;;s8s12s13d15;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-4.366,0;2.0981,-4.366,0;2.9641,-2.866,0;-1.366,-.366,0;-.5,.866,0;1.0981,-5.366,0;3.0981,-5.366,0;1,0,0;2.0981,-6.366,0;2.0981,-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;4.2631,-4.116,0;3.8301,-4.866,0;1.6651,-4.116,0;3.3971,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI18412_s0_p0_t1;ChEBI18412_s0_p7_t0;ChEBI18412_s0_p7_t1;ChEBI58477_t0;ChEBI58477_t1;ChEBI168795_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18412_s0_p0_t1.sdf