CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9508_s0_p7 (4336)

Formula C₈H₁₉N₄O₆P

MW 298.24

InChIKey FRAIHXIYAIPKII-NIQWLZBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.68

logP -1.3941

PSA 171.38

MR 68.5533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.63459

PM7_Total_Energy_ev -3932.05508

PM7_Electronic_Energy_ev -26516.89192

PM7_Dipole_Debye 14.1464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 280.01

PM7_COSMO_Volue_cubic_ang 321.84

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.3083591619142076

OPENEYE_Name (2~{S})-3-[2-[[amino(azaniumylidene)methyl]amino]ethoxy-oxido-phosphoryl]oxy-2-(dimethylammonio)propanoate

SMILES C(=O)(C(COP(=O)([O-])OCCNC(=[NH2+])N)[NH+](C)C)[O-]

Canonical_SMILES NC(=[NH2])NCCO[P@@](=O)(OC[C@H]([NH+](C)C)C(=O)O)O

InChI 1/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/f/h11-12H,9-10H2

InChI_3D 1S/C8H20N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6,11H,3-5,9-10H2,1-2H3,(H,13,14)(H,15,16)/p+1/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13,15,14,16,17,18,19/E:(1,2)(9,10)(13,14)(15,16)/F:m/E:m/rA:38cCCCCCCCCN+NNN+OOO-O-OOPHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;d2;s2;s2s5;s3s4s8;d1;;s1;;s6;s7;d14s16s17s18;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s9;s12;/rC:;6.4282,-3.866,0;-1.866,-1.2321,0;-2.2321,.134,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;-.5,-.866,0;7.2942,-4.366,0;6.4282,-2.866,0;5.5622,-4.366,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;1.5981,-3.2321,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;4.9462,-3.433,0;4.4462,-4.299,0;3.5801,-3.799,0;4.0801,-2.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;7.2942,-4.866,0;6.8612,-2.616,0;5.9952,-2.616,0;5.5622,-4.866,0;7.7272,-4.116,0;-1.116,.067,0;

Duplicates ChEBI9508_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p7.sdf

Formula	C₈H₁₉N₄O₆P
MW	298.24
InChIKey	FRAIHXIYAIPKII-NIQWLZBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.68
logP	-1.3941
PSA	171.38
MR	68.5533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.63459
PM7_Total_Energy_ev	-3932.05508
PM7_Electronic_Energy_ev	-26516.89192
PM7_Dipole_Debye	14.1464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	280.01
PM7_COSMO_Volue_cubic_ang	321.84
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.3083591619142076
OPENEYE_Name	(2~{S})-3-[2-[[amino(azaniumylidene)methyl]amino]ethoxy-oxido-phosphoryl]oxy-2-(dimethylammonio)propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCCNC(=[NH2+])N)[NH+](C)C)[O-]
Canonical_SMILES	NC(=[NH2])NCCO[P@@](=O)(OC[C@H]([NH+](C)C)C(=O)O)O
InChI	1/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/f/h11-12H,9-10H2
InChI_3D	1S/C8H20N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6,11H,3-5,9-10H2,1-2H3,(H,13,14)(H,15,16)/p+1/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13,15,14,16,17,18,19/E:(1,2)(9,10)(13,14)(15,16)/F:m/E:m/rA:38cCCCCCCCCN+NNN+OOO-O-OOPHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;d2;s2;s2s5;s3s4s8;d1;;s1;;s6;s7;d14s16s17s18;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s9;s12;/rC:;6.4282,-3.866,0;-1.866,-1.2321,0;-2.2321,.134,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;-.5,-.866,0;7.2942,-4.366,0;6.4282,-2.866,0;5.5622,-4.366,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;1.5981,-3.2321,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;4.9462,-3.433,0;4.4462,-4.299,0;3.5801,-3.799,0;4.0801,-2.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;7.2942,-4.866,0;6.8612,-2.616,0;5.9952,-2.616,0;5.5622,-4.866,0;7.7272,-4.116,0;-1.116,.067,0;
Duplicates	ChEBI9508_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p7.sdf