CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17175_s0_p0 (6200)

Formula C₄H₁₂N₃O₄P

MW 197.13

InChIKey PTALSLHNZQRENZ-WXQAPKLBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.27

logP 0.4238

PSA 127.47

MR 42.4371

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.22618

PM7_Total_Energy_ev -2570.57721

PM7_Electronic_Energy_ev -12604.51741

PM7_Dipole_Debye 5.27838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 214.95

PM7_COSMO_Volue_cubic_ang 215.72

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.6116523318490743

OPENEYE_Name 2-guanidinoethyl methyl hydrogen phosphate

SMILES C(=N)(N)NCCOP(=O)(O)OC

Canonical_SMILES CO[P@@](=O)(OCCNC(=N)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/h5,7-8H,6H2

InChI_3D 1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9,10,11,12/E:(5,6)(8,9)/F:2,3,4,1,5,6,7,9,8,10,11,12/rA:24cCCCCNNNOOOOPHHHHHHHHHHHH/rB:;;s3;w1;s1;s1s3;;;s2;s4;d8s9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s9;/rC:;-4.5,2.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-5.5,.866,0;-4.5,-.134,0;-4.5,1.866,0;-3.5,.866,0;-4.5,.866,0;-4,2.866,0;-5,2.866,0;-4.5,3.366,0;-1.5,.366,0;-1.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-4.933,-.384,0;

Duplicates ChEBI17175_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p0.sdf

Formula	C₄H₁₂N₃O₄P
MW	197.13
InChIKey	PTALSLHNZQRENZ-WXQAPKLBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.27
logP	0.4238
PSA	127.47
MR	42.4371
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.22618
PM7_Total_Energy_ev	-2570.57721
PM7_Electronic_Energy_ev	-12604.51741
PM7_Dipole_Debye	5.27838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	214.95
PM7_COSMO_Volue_cubic_ang	215.72
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.6116523318490743
OPENEYE_Name	2-guanidinoethyl methyl hydrogen phosphate
SMILES	C(=N)(N)NCCOP(=O)(O)OC
Canonical_SMILES	CO[P@@](=O)(OCCNC(=N)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/h5,7-8H,6H2
InChI_3D	1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9,10,11,12/E:(5,6)(8,9)/F:2,3,4,1,5,6,7,9,8,10,11,12/rA:24cCCCCNNNOOOOPHHHHHHHHHHHH/rB:;;s3;w1;s1;s1s3;;;s2;s4;d8s9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s9;/rC:;-4.5,2.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-5.5,.866,0;-4.5,-.134,0;-4.5,1.866,0;-3.5,.866,0;-4.5,.866,0;-4,2.866,0;-5,2.866,0;-4.5,3.366,0;-1.5,.366,0;-1.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-4.933,-.384,0;
Duplicates	ChEBI17175_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17175_s0_p0.sdf