CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13071_s0_p0 (10833)

Formula C₄H₁₂N₃O₄P

MW 197.13

InChIKey FOIPWTMKYXWFGC-QYQFJSRFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -0.279

PSA 129.68

MR 42.6082

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.51976

PM7_Total_Energy_ev -2571.03831

PM7_Electronic_Energy_ev -13401.6013

PM7_Dipole_Debye 3.24523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 194.35

PM7_COSMO_Volue_cubic_ang 212.04

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 2.403911573808156

OPENEYE_Name 2-[carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate

SMILES C(=N)(N)N(C)CCOP(=O)(O)O

Canonical_SMILES NC(=N)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)/f/h5,8-9H,6H2

InChI_3D 1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(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:2,3,4,1,5,6,7,9,10,8,11,12/E:(8,9)/rA:24nCCCCNNNOOOOPHHHHHHHHHHHH/rB:;;s3;w1;s1;s1s2s3;;;;s4;d8s9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s10;/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;2.799,4.0801,0;.201,4.5801,0;

Duplicates DB13071_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p0.sdf

Formula	C₄H₁₂N₃O₄P
MW	197.13
InChIKey	FOIPWTMKYXWFGC-QYQFJSRFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-0.279
PSA	129.68
MR	42.6082
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.51976
PM7_Total_Energy_ev	-2571.03831
PM7_Electronic_Energy_ev	-13401.6013
PM7_Dipole_Debye	3.24523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	194.35
PM7_COSMO_Volue_cubic_ang	212.04
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	2.403911573808156
OPENEYE_Name	2-[carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate
SMILES	C(=N)(N)N(C)CCOP(=O)(O)O
Canonical_SMILES	NC(=N)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)/f/h5,8-9H,6H2
InChI_3D	1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(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:2,3,4,1,5,6,7,9,10,8,11,12/E:(8,9)/rA:24nCCCCNNNOOOOPHHHHHHHHHHHH/rB:;;s3;w1;s1;s1s2s3;;;;s4;d8s9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s10;/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;2.799,4.0801,0;.201,4.5801,0;
Duplicates	DB13071_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13071_s0_p0.sdf