CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8868_m2_s0 (3966)

Formula C₇H₁₀NO₇P₂

MW 282.11

InChIKey IIDJRNMFWXDHID-LISXMYAVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP -0.3744

PSA 167.8

MR 57.184

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.86521

PM7_Total_Energy_ev -3604.98301

PM7_Electronic_Energy_ev -20495.60909

PM7_Dipole_Debye 4.11146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.044

PM7_LUMO_Energy_ev 2.891

PM7_COSMO_Area_square_ang 234.6

PM7_COSMO_Volue_cubic_ang 274.53

PM7_Electron_Affinity_ev -2.891

PM7_Ionization_Energy_ev 5.044

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -1.0765

PM7_Electronigativity_ev 1.0765

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 0.14604313169502206

OPENEYE_Name hydroxy-[(1~{S})-1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphinate

SMILES c1cc(cnc1)CC(O)(P(=O)([O-])O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O

InChI 1/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/p-1/fC7H10NO7P2/h10-11,13H/q-1

InChI_3D 1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,12,9,10,13,11,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,6,4,5,7,8,12,14,15,11,13,9,10,17,16/E:(10,11)(14,15)/rA:27cCCCCCCCNO-OOOOOOPPHHHHHHHHHH/rB:d1;s1;;s2d4;s5;s6;d3s4;;;;s7;;;;s7s9d10s13;s7d11s14s15;s1;s2;s3;s4;s6;s6;s12;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;2.9621,-1.8716,0;1.2315,-.8691,0;2.9621,-1.8716,0;3.0994,.3603,0;1.5956,-2.2356,0;3.9647,-.141,0;4.3287,-1.5075,0;2.0968,-1.3703,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.85,.7937,0;1.845,-2.669,0;4.4647,-.1417,0;4.328,-2.0075,0;

Duplicates ChEBI8868_m2_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8868_m2_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8868_m2_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8868_m2_s0.sdf

Formula	C₇H₁₀NO₇P₂
MW	282.11
InChIKey	IIDJRNMFWXDHID-LISXMYAVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	-0.3744
PSA	167.8
MR	57.184
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.86521
PM7_Total_Energy_ev	-3604.98301
PM7_Electronic_Energy_ev	-20495.60909
PM7_Dipole_Debye	4.11146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.044
PM7_LUMO_Energy_ev	2.891
PM7_COSMO_Area_square_ang	234.6
PM7_COSMO_Volue_cubic_ang	274.53
PM7_Electron_Affinity_ev	-2.891
PM7_Ionization_Energy_ev	5.044
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-1.0765
PM7_Electronigativity_ev	1.0765
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	0.14604313169502206
OPENEYE_Name	hydroxy-[(1~{S})-1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphinate
SMILES	c1cc(cnc1)CC(O)(P(=O)([O-])O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
InChI	1/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/p-1/fC7H10NO7P2/h10-11,13H/q-1
InChI_3D	1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,12,9,10,13,11,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,6,4,5,7,8,12,14,15,11,13,9,10,17,16/E:(10,11)(14,15)/rA:27cCCCCCCCNO-OOOOOOPPHHHHHHHHHH/rB:d1;s1;;s2d4;s5;s6;d3s4;;;;s7;;;;s7s9d10s13;s7d11s14s15;s1;s2;s3;s4;s6;s6;s12;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;2.9621,-1.8716,0;1.2315,-.8691,0;2.9621,-1.8716,0;3.0994,.3603,0;1.5956,-2.2356,0;3.9647,-.141,0;4.3287,-1.5075,0;2.0968,-1.3703,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.85,.7937,0;1.845,-2.669,0;4.4647,-.1417,0;4.328,-2.0075,0;
Duplicates	ChEBI8868_m2_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8868_m2_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8868_m2_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8868_m2_s0.sdf