CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13071_s0_p7 (10834)

Formula C₄H₁₁N₃O₄P

MW 196.12

InChIKey FOIPWTMKYXWFGC-PTAURGENNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.71

logP -0.0648

PSA 131.85

MR 43.5709

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.71223

PM7_Total_Energy_ev -2557.55569

PM7_Electronic_Energy_ev -13607.43529

PM7_Dipole_Debye 10.64872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.15

PM7_LUMO_Energy_ev 3.672

PM7_COSMO_Area_square_ang 181.98

PM7_COSMO_Volue_cubic_ang 198.45

PM7_Electron_Affinity_ev -3.672

PM7_Ionization_Energy_ev 4.15

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -0.239

PM7_Electronigativity_ev 0.239

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 0.007302608028637177

OPENEYE_Name 2-[[amino(azaniumylidene)methyl]-methyl-amino]ethyl phosphate

SMILES C(=[NH2+])(N)N(C)CCOP(=O)([O-])[O-]

Canonical_SMILES NC(=[NH2])N(CCOP(=O)(O)O)C

InChI 1/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)/p-1/fC4H11N3O4P/h5-6H2/q-1

InChI_3D 1S/C4H13N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3,5-6H2,1H3,(H2,8,9,10)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9,10,11,12/E:(5,6)(8,9,10)/F:m/E:m/rA:23nCCCCN+NNOO-O-OPHHHHHHHHHHH/rB:;;s3;d1;s1;s1s2s3;;;;s4;d8s9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s5;/rC:;-1.5,.866,0;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;2,5.1962,0;2.366,3.8301,0;.634,4.8301,0;1,3.4641,0;1.5,4.3301,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;1.25,-.433,0;

Duplicates DB13071_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p7.sdf

Formula	C₄H₁₁N₃O₄P
MW	196.12
InChIKey	FOIPWTMKYXWFGC-PTAURGENNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.71
logP	-0.0648
PSA	131.85
MR	43.5709
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.71223
PM7_Total_Energy_ev	-2557.55569
PM7_Electronic_Energy_ev	-13607.43529
PM7_Dipole_Debye	10.64872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.15
PM7_LUMO_Energy_ev	3.672
PM7_COSMO_Area_square_ang	181.98
PM7_COSMO_Volue_cubic_ang	198.45
PM7_Electron_Affinity_ev	-3.672
PM7_Ionization_Energy_ev	4.15
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-0.239
PM7_Electronigativity_ev	0.239
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	0.007302608028637177
OPENEYE_Name	2-[[amino(azaniumylidene)methyl]-methyl-amino]ethyl phosphate
SMILES	C(=[NH2+])(N)N(C)CCOP(=O)([O-])[O-]
Canonical_SMILES	NC(=[NH2])N(CCOP(=O)(O)O)C
InChI	1/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)/p-1/fC4H11N3O4P/h5-6H2/q-1
InChI_3D	1S/C4H13N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3,5-6H2,1H3,(H2,8,9,10)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9,10,11,12/E:(5,6)(8,9,10)/F:m/E:m/rA:23nCCCCN+NNOO-O-OPHHHHHHHHHHH/rB:;;s3;d1;s1;s1s2s3;;;;s4;d8s9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s5;/rC:;-1.5,.866,0;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;2,5.1962,0;2.366,3.8301,0;.634,4.8301,0;1,3.4641,0;1.5,4.3301,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;1.25,-.433,0;
Duplicates	DB13071_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p7.sdf