CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188038_s0_p0 (102401)

Formula C₇H₁₇N₄O₄P

MW 252.21

InChIKey FYXHGVMFJYHPFX-HBSCUSQFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP -0.7009

PSA 110.43

MR 65.0697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.96119

PM7_Total_Energy_ev -3191.40926

PM7_Electronic_Energy_ev -19921.94779

PM7_Dipole_Debye 6.40566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 257.12

PM7_COSMO_Volue_cubic_ang 285.43

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 3.2111766759776534

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

SMILES C1(=NCC(N1OP(=O)(O)OC)CN(C)C)N

Canonical_SMILES CO[P@@](=O)(ON1[C@@H](CN=C1N)CN(C)C)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)/f/h12H,8H2

InChI_3D 1S/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)/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:4,5,6,2,7,3,1,10,8,11,9,13,12,14,15,16/E:(1,2)/rA:33cCCCCCCCNNNNOOOOPHHHHHHHHHHHHHHHHH/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;s13;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.9246,-1.1595,0;-3.6281,.4232,0;.6286,5.5249,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-2.8195,-.165,0;-1.2356,4.2899,0;-.8674,2.9245,0;.1299,4.6581,0;.498,3.2926,0;-.3688,3.7913,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-2.4274,-1.2121,0;-3.4218,-1.1069,0;-2.9772,-1.6567,0;-3.334,.8276,0;-3.9222,.0189,0;-4.0324,.7174,0;.1952,5.7742,0;1.062,5.2755,0;.8779,5.9582,0;-1.7026,-.2158,0;-2.1087,.698,0;2.3692,1.7486,0;2.6357,.9246,0;-1.3674,2.9237,0;

Duplicates ChEBI188038_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p0.sdf

Formula	C₇H₁₇N₄O₄P
MW	252.21
InChIKey	FYXHGVMFJYHPFX-HBSCUSQFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	-0.7009
PSA	110.43
MR	65.0697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.96119
PM7_Total_Energy_ev	-3191.40926
PM7_Electronic_Energy_ev	-19921.94779
PM7_Dipole_Debye	6.40566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	257.12
PM7_COSMO_Volue_cubic_ang	285.43
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	3.2111766759776534
OPENEYE_Name	[(5~{R})-2-amino-5-[(dimethylamino)methyl]-4,5-dihydroimidazol-1-yl] methyl hydrogen phosphate
SMILES	C1(=NCC(N1OP(=O)(O)OC)CN(C)C)N
Canonical_SMILES	CO[P@@](=O)(ON1[C@@H](CN=C1N)CN(C)C)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)/f/h12H,8H2
InChI_3D	1S/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)/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:4,5,6,2,7,3,1,10,8,11,9,13,12,14,15,16/E:(1,2)/rA:33cCCCCCCCNNNNOOOOPHHHHHHHHHHHHHHHHH/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;s13;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.9246,-1.1595,0;-3.6281,.4232,0;.6286,5.5249,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-2.8195,-.165,0;-1.2356,4.2899,0;-.8674,2.9245,0;.1299,4.6581,0;.498,3.2926,0;-.3688,3.7913,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-2.4274,-1.2121,0;-3.4218,-1.1069,0;-2.9772,-1.6567,0;-3.334,.8276,0;-3.9222,.0189,0;-4.0324,.7174,0;.1952,5.7742,0;1.062,5.2755,0;.8779,5.9582,0;-1.7026,-.2158,0;-2.1087,.698,0;2.3692,1.7486,0;2.6357,.9246,0;-1.3674,2.9237,0;
Duplicates	ChEBI188038_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188038_s0_p0.sdf