CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188038_s0_p7 (102402)

Formula C₇H₁₈N₄O₄P

MW 253.22

InChIKey FYXHGVMFJYHPFX-QNDYQWCUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP -1.9038

PSA 123.12

MR 67.2901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.58684

PM7_Total_Energy_ev -3197.9203

PM7_Electronic_Energy_ev -20568.5089

PM7_Dipole_Debye 17.22697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.785

PM7_LUMO_Energy_ev -4.246

PM7_COSMO_Area_square_ang 252.25

PM7_COSMO_Volue_cubic_ang 284.45

PM7_Electron_Affinity_ev 4.246

PM7_Ionization_Energy_ev 11.785

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -8.0155

PM7_Electronigativity_ev 8.0155

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 8.52211702480435

OPENEYE_Name [(5~{R})-2-amino-5-[(dimethylammonio)methyl]-4,5-dihydroimidazol-3-ium-1-yl] methyl phosphate

SMILES C1(=[NH+]CC(N1OP(=O)([O-])OC)C[NH+](C)C)N

Canonical_SMILES CO[P@@](=O)(ON1C(=[NH]C[C@H]1C[NH+](C)C)N)O

InChI 1/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/p+1/fC7H18N4O4P/h9-10H,8H2/q+1

InChI_3D 1S/C7H18N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6,9H,4-5,8H2,1-3H3,(H,12,13)/p+1/t6-/m0/s1

AuxInfo 1/1/N:4,5,6,2,7,3,1,10,8,11,9,12,13,14,15,16/E:(1,2)(12,13)/F:m/E:m/rA:34cCCCCCCCN+NNN+OO-OOPHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;d1s2;s1s3;s1;s4s5s7;;;s6;s9;d12s13s14s15;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s10;s10;s8;s11;/rC:1.3131,.9519,0;;-.3065,.9519,0;-3.2256,.7488,0;-3.7333,-.5712,0;-2.1023,4.7886,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-2.8195,-.165,0;-.8674,2.9245,0;.1299,4.6581,0;-1.2356,4.2899,0;.498,3.2926,0;-.3688,3.7913,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-3.6825,.5457,0;-2.7687,.9518,0;-3.4287,1.2057,0;-3.9363,-.1143,0;-3.5302,-1.0281,0;-4.1902,-.7743,0;-1.853,5.222,0;-2.3517,4.3552,0;-2.5357,5.038,0;-2.1087,.698,0;-1.7026,-.2158,0;2.3692,1.7486,0;2.6357,.9246,0;1.2948,-.4048,0;-2.6164,-.6219,0;

Duplicates ChEBI188038_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p7.sdf

Formula	C₇H₁₈N₄O₄P
MW	253.22
InChIKey	FYXHGVMFJYHPFX-QNDYQWCUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	-1.9038
PSA	123.12
MR	67.2901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.58684
PM7_Total_Energy_ev	-3197.9203
PM7_Electronic_Energy_ev	-20568.5089
PM7_Dipole_Debye	17.22697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.785
PM7_LUMO_Energy_ev	-4.246
PM7_COSMO_Area_square_ang	252.25
PM7_COSMO_Volue_cubic_ang	284.45
PM7_Electron_Affinity_ev	4.246
PM7_Ionization_Energy_ev	11.785
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-8.0155
PM7_Electronigativity_ev	8.0155
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	8.52211702480435
OPENEYE_Name	[(5~{R})-2-amino-5-[(dimethylammonio)methyl]-4,5-dihydroimidazol-3-ium-1-yl] methyl phosphate
SMILES	C1(=[NH+]CC(N1OP(=O)([O-])OC)C[NH+](C)C)N
Canonical_SMILES	CO[P@@](=O)(ON1C(=[NH]C[C@H]1C[NH+](C)C)N)O
InChI	1/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/p+1/fC7H18N4O4P/h9-10H,8H2/q+1
InChI_3D	1S/C7H18N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6,9H,4-5,8H2,1-3H3,(H,12,13)/p+1/t6-/m0/s1
AuxInfo	1/1/N:4,5,6,2,7,3,1,10,8,11,9,12,13,14,15,16/E:(1,2)(12,13)/F:m/E:m/rA:34cCCCCCCCN+NNN+OO-OOPHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;d1s2;s1s3;s1;s4s5s7;;;s6;s9;d12s13s14s15;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s10;s10;s8;s11;/rC:1.3131,.9519,0;;-.3065,.9519,0;-3.2256,.7488,0;-3.7333,-.5712,0;-2.1023,4.7886,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-2.8195,-.165,0;-.8674,2.9245,0;.1299,4.6581,0;-1.2356,4.2899,0;.498,3.2926,0;-.3688,3.7913,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-3.6825,.5457,0;-2.7687,.9518,0;-3.4287,1.2057,0;-3.9363,-.1143,0;-3.5302,-1.0281,0;-4.1902,-.7743,0;-1.853,5.222,0;-2.3517,4.3552,0;-2.5357,5.038,0;-2.1087,.698,0;-1.7026,-.2158,0;2.3692,1.7486,0;2.6357,.9246,0;1.2948,-.4048,0;-2.6164,-.6219,0;
Duplicates	ChEBI188038_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p7.sdf