CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28968_s0_p0_t0 (8515)

Formula C₄H₁₃N₃O₇P₂

MW 277.11

InChIKey SKVVAASQKFJYKN-AGMSUMHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.4

logP -0.162

PSA 180.82

MR 53.5185

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.54048

PM7_Total_Energy_ev -3647.93974

PM7_Electronic_Energy_ev -19053.41711

PM7_Dipole_Debye 3.77826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 269.04

PM7_COSMO_Volue_cubic_ang 274.99

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.803691021967526

OPENEYE_Name [[~{N}-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid

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

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

InChI 1/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/f/h5-9,11H

InChI_3D 1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,10,11,9,12,13,14,15,16/E:(8,9,10)(11,12)/F:2,3,4,1,5,6,7,10,11,8,12,9,13,14,15,16/E:(8,9)/rA:29cCCCCNNNOOOOOOOPPHHHHHHHHHHHHH/rB:;;s3;w1;s1s3;s1;;;;;;s2;s4;s7d8s10s11;d9s12s13s14;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;3.2321,-3.3301,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;-.866,2.2321,0;2,-5.1962,0;.866,1.2321,0;.5,2.5981,0;.634,-4.8301,0;2.366,-3.8301,0;1,-3.4641,0;0,1.7321,0;1.5,-4.3301,0;2.9821,-2.8971,0;3.4821,-3.7631,0;3.6651,-3.0801,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.25,-.433,0;-1,-.866,0;-1,.866,0;1.299,1.4821,0;.25,3.0311,0;.634,-5.3301,0;

Duplicates ChEBI28968_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t0.sdf

Formula	C₄H₁₃N₃O₇P₂
MW	277.11
InChIKey	SKVVAASQKFJYKN-AGMSUMHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.4
logP	-0.162
PSA	180.82
MR	53.5185
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.54048
PM7_Total_Energy_ev	-3647.93974
PM7_Electronic_Energy_ev	-19053.41711
PM7_Dipole_Debye	3.77826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	269.04
PM7_COSMO_Volue_cubic_ang	274.99
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.803691021967526
OPENEYE_Name	[[~{N}-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid
SMILES	C(=N)(NCCOP(=O)(O)OC)NP(=O)(O)O
Canonical_SMILES	CO[P@](=O)(OCCNC(=N)NP(=O)(O)O)O
InChI	1/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/f/h5-9,11H
InChI_3D	1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,10,11,9,12,13,14,15,16/E:(8,9,10)(11,12)/F:2,3,4,1,5,6,7,10,11,8,12,9,13,14,15,16/E:(8,9)/rA:29cCCCCNNNOOOOOOOPPHHHHHHHHHHHHH/rB:;;s3;w1;s1s3;s1;;;;;;s2;s4;s7d8s10s11;d9s12s13s14;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;3.2321,-3.3301,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;-.866,2.2321,0;2,-5.1962,0;.866,1.2321,0;.5,2.5981,0;.634,-4.8301,0;2.366,-3.8301,0;1,-3.4641,0;0,1.7321,0;1.5,-4.3301,0;2.9821,-2.8971,0;3.4821,-3.7631,0;3.6651,-3.0801,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.25,-.433,0;-1,-.866,0;-1,.866,0;1.299,1.4821,0;.25,3.0311,0;.634,-5.3301,0;
Duplicates	ChEBI28968_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t0.sdf