CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31692_s0_t0 (9682)

Formula C₄H₁₀NO₆P

MW 199.1

InChIKey PXPUXFCEGUOIKX-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP -1.4332

PSA 140.88

MR 39.3284

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.94586

PM7_Total_Energy_ev -2762.29705

PM7_Electronic_Energy_ev -13011.74924

PM7_Dipole_Debye 3.12998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.38

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 202.12

PM7_COSMO_Volue_cubic_ang 206.57

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 10.38

PM7_Energy_Gap_ev 9.802

PM7_Global_Hardness_ev 4.901

PM7_Global_Softness_ev 0.20403999183840033

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -1.22525

PM7_Electrophilicity_ev 3.06258324831667

OPENEYE_Name [(2~{S},3~{R})-2,3-dihydroxy-4-imino-butyl] dihydrogen phosphate

SMILES C(=N)C(C(COP(=O)(O)O)O)O

Canonical_SMILES N=C[C@H]([C@H](COP(=O)(O)O)O)O

InChI 1/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/b5-1-/t3-,4+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11,12/E:(8,9,10)/F:1,2,3,4,5,7,8,9,10,6,11,12/E:(8,9)/rA:22cCCCCNOOOOOOPHHHHHHHHHH/rB:;s1;s2s3;w1;;s3;s4;;;s2;d6s9s10s11;s1;s2;s2;s3;s4;s5;s7;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;-1.866,-1.2321,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-2,-3.4641,0;-2.5,-4.3301,0;.5,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;.799,-1.116,0;-2.299,-1.4821,0;-3.799,-4.0801,0;-1.201,-4.5801,0;

Duplicates ChEBI31692_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t0.sdf

Formula	C₄H₁₀NO₆P
MW	199.1
InChIKey	PXPUXFCEGUOIKX-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	-1.4332
PSA	140.88
MR	39.3284
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.94586
PM7_Total_Energy_ev	-2762.29705
PM7_Electronic_Energy_ev	-13011.74924
PM7_Dipole_Debye	3.12998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.38
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	202.12
PM7_COSMO_Volue_cubic_ang	206.57
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	10.38
PM7_Energy_Gap_ev	9.802
PM7_Global_Hardness_ev	4.901
PM7_Global_Softness_ev	0.20403999183840033
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-1.22525
PM7_Electrophilicity_ev	3.06258324831667
OPENEYE_Name	[(2~{S},3~{R})-2,3-dihydroxy-4-imino-butyl] dihydrogen phosphate
SMILES	C(=N)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	N=C[C@H]([C@H](COP(=O)(O)O)O)O
InChI	1/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/b5-1-/t3-,4+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11,12/E:(8,9,10)/F:1,2,3,4,5,7,8,9,10,6,11,12/E:(8,9)/rA:22cCCCCNOOOOOOPHHHHHHHHHH/rB:;s1;s2s3;w1;;s3;s4;;;s2;d6s9s10s11;s1;s2;s2;s3;s4;s5;s7;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;-1.866,-1.2321,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-2,-3.4641,0;-2.5,-4.3301,0;.5,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;.799,-1.116,0;-2.299,-1.4821,0;-3.799,-4.0801,0;-1.201,-4.5801,0;
Duplicates	ChEBI31692_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t0.sdf