CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17175_s0_p7 (6201)

Formula C₄H₁₂N₃O₄P

MW 197.13

InChIKey PTALSLHNZQRENZ-DODMFIEYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP 0.638

PSA 129.64

MR 43.3998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.105

PM7_Total_Energy_ev -2570.15132

PM7_Electronic_Energy_ev -13492.31081

PM7_Dipole_Debye 7.4127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 194.07

PM7_COSMO_Volue_cubic_ang 203.2

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.209925169872164

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

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

Canonical_SMILES CO[P@@](=O)(OCCNC(=[NH2])N)O

InChI 1/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)/f/h7H,5-6H2

InChI_3D 1S/C4H13N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h7H,2-3,5-6H2,1H3,(H,8,9)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9,10,11,12/E:(5,6)(8,9)/F:m/E:m/rA:24cCCCCN+NNOO-OOPHHHHHHHHHHHH/rB:;;s3;d1;s1;s1s3;;;s2;s4;d8s9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s5;/rC:;2.5,6.0622,0;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;2.366,3.8301,0;.634,4.8301,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;2.933,5.8122,0;2.067,6.3122,0;2.75,6.4952,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.067,2.8481,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;1.25,-.433,0;

Duplicates ChEBI17175_s0_p7;ChEBI58042_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p7.sdf

Formula	C₄H₁₂N₃O₄P
MW	197.13
InChIKey	PTALSLHNZQRENZ-DODMFIEYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	0.638
PSA	129.64
MR	43.3998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.105
PM7_Total_Energy_ev	-2570.15132
PM7_Electronic_Energy_ev	-13492.31081
PM7_Dipole_Debye	7.4127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	194.07
PM7_COSMO_Volue_cubic_ang	203.2
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.209925169872164
OPENEYE_Name	2-[[amino(azaniumylidene)methyl]amino]ethyl methyl phosphate
SMILES	C(=[NH2+])(N)NCCOP(=O)([O-])OC
Canonical_SMILES	CO[P@@](=O)(OCCNC(=[NH2])N)O
InChI	1/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)/f/h7H,5-6H2
InChI_3D	1S/C4H13N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h7H,2-3,5-6H2,1H3,(H,8,9)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9,10,11,12/E:(5,6)(8,9)/F:m/E:m/rA:24cCCCCN+NNOO-OOPHHHHHHHHHHHH/rB:;;s3;d1;s1;s1s3;;;s2;s4;d8s9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s5;/rC:;2.5,6.0622,0;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;2.366,3.8301,0;.634,4.8301,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;2.933,5.8122,0;2.067,6.3122,0;2.75,6.4952,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.067,2.8481,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;1.25,-.433,0;
Duplicates	ChEBI17175_s0_p7;ChEBI58042_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p7.sdf