CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190391_p7 (104449)

Formula C₅H₁₅N₄O₃P

MW 210.17

InChIKey XRIJEUUBWMQQRI-QOCXNPPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP -0.6891

PSA 156.88

MR 51.258

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.77148

PM7_Total_Energy_ev -2623.25852

PM7_Electronic_Energy_ev -15176.60011

PM7_Dipole_Debye 10.90184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev 1.291

PM7_COSMO_Area_square_ang 206.06

PM7_COSMO_Volue_cubic_ang 225.55

PM7_Electron_Affinity_ev -1.291

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 9.373

PM7_Global_Hardness_ev 4.6865

PM7_Global_Softness_ev 0.2133788541555532

PM7_Chemical_Potential_ev -3.3955

PM7_Electronigativity_ev 3.3955

PM7_Back_Donation_Energy_ev -1.171625

PM7_Electrophilicity_ev 1.2300672410114157

OPENEYE_Name (~{E})-[amino-(phosphonatoamino)methylene]-(4-azaniumylbutyl)ammonium

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

Canonical_SMILES [NH3+]CCCC/[NH]=C(/NP(=O)(O)O)N

InChI 1/C5H15N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h1-4,6H2,(H5,7,8,9,10,11,12)/f/h6,8-9H,7H2

InChI_3D 1S/C5H16N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h8H,1-4,6-7H2,(H3,9,10,11,12)/p+1/b8-5+

AuxInfo 1/1/N:3,2,5,4,1,8,7,6,9,10,11,12,13/E:(10,11,12)/F:m/E:m/rA:28nCCCCCN+NN+NOO-O-PHHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1s4;s1;s5;s1;;;;s9d10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s6;s8;/rC:;2,-1.7321,0;2.5,-2.5981,0;1.5,-.866,0;3,-3.4641,0;1,0,0;-.5,-.866,0;3.5,-4.3301,0;-.5,.866,0;-.866,2.2321,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;2.433,-1.4821,0;1.567,-1.9821,0;2.933,-2.3481,0;2.067,-2.8481,0;1.933,-.616,0;1.067,-1.116,0;3.433,-3.2141,0;2.567,-3.7141,0;-.25,-1.299,0;-1,-.866,0;3.067,-4.5801,0;3.933,-4.0801,0;-1,.866,0;1.25,.433,0;3.75,-4.7631,0;

Duplicates ChEBI190391_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p7.sdf

Formula	C₅H₁₅N₄O₃P
MW	210.17
InChIKey	XRIJEUUBWMQQRI-QOCXNPPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	-0.6891
PSA	156.88
MR	51.258
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.77148
PM7_Total_Energy_ev	-2623.25852
PM7_Electronic_Energy_ev	-15176.60011
PM7_Dipole_Debye	10.90184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	1.291
PM7_COSMO_Area_square_ang	206.06
PM7_COSMO_Volue_cubic_ang	225.55
PM7_Electron_Affinity_ev	-1.291
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	9.373
PM7_Global_Hardness_ev	4.6865
PM7_Global_Softness_ev	0.2133788541555532
PM7_Chemical_Potential_ev	-3.3955
PM7_Electronigativity_ev	3.3955
PM7_Back_Donation_Energy_ev	-1.171625
PM7_Electrophilicity_ev	1.2300672410114157
OPENEYE_Name	(~{E})-[amino-(phosphonatoamino)methylene]-(4-azaniumylbutyl)ammonium
SMILES	C(=[NH+]CCCC[NH3+])(N)NP(=O)([O-])[O-]
Canonical_SMILES	[NH3+]CCCC/[NH]=C(/NP(=O)(O)O)N
InChI	1/C5H15N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h1-4,6H2,(H5,7,8,9,10,11,12)/f/h6,8-9H,7H2
InChI_3D	1S/C5H16N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h8H,1-4,6-7H2,(H3,9,10,11,12)/p+1/b8-5+
AuxInfo	1/1/N:3,2,5,4,1,8,7,6,9,10,11,12,13/E:(10,11,12)/F:m/E:m/rA:28nCCCCCN+NN+NOO-O-PHHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1s4;s1;s5;s1;;;;s9d10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s6;s8;/rC:;2,-1.7321,0;2.5,-2.5981,0;1.5,-.866,0;3,-3.4641,0;1,0,0;-.5,-.866,0;3.5,-4.3301,0;-.5,.866,0;-.866,2.2321,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;2.433,-1.4821,0;1.567,-1.9821,0;2.933,-2.3481,0;2.067,-2.8481,0;1.933,-.616,0;1.067,-1.116,0;3.433,-3.2141,0;2.567,-3.7141,0;-.25,-1.299,0;-1,-.866,0;3.067,-4.5801,0;3.933,-4.0801,0;-1,.866,0;1.25,.433,0;3.75,-4.7631,0;
Duplicates	ChEBI190391_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p7.sdf