CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195878 (2538620)

Formula C₁₆H₁₅NO₆P₂

MW 379.25

InChIKey URKZBFFIKUAIDD-LQMWNUAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.2558

PSA 147.57

MR 94.1192

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.31421

PM7_Total_Energy_ev -4480.42493

PM7_Electronic_Energy_ev -32620.66637

PM7_Dipole_Debye 2.04587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 335.31

PM7_COSMO_Volue_cubic_ang 404.84

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 2.9190837185413456

OPENEYE_Name [phosphono-[1-(2-pyridyl)-2-naphthyl]methyl]phosphonic acid

SMILES c1ccc2c(c1)ccc(c2c3ccccn3)C(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)c1ccc2c(c1c1ccccn1)cccc2)O

InChI 1/C16H15NO6P2/c18-24(19,20)16(25(21,22)23)13-9-8-11-5-1-2-6-12(11)15(13)14-7-3-4-10-17-14/h1-10,16H,(H2,18,19,20)(H2,21,22,23)/f/h18-19,21-22H

InChI_3D 1S/C16H15NO6P2/c18-24(19,20)16(25(21,22)23)13-9-8-11-5-1-2-6-12(11)15(13)14-7-3-4-10-17-14/h1-10,16H,(H2,18,19,20)(H2,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,11,12,14,15,13,16,17,18,20,21,19,22,23,24,25/E:(18,19,20,21,22,23)(24,25)/gE:(1,2)/F:1,2,3,4,5,6,9,7,8,10,11,12,14,15,13,16,17,20,21,18,22,23,19,24,25/E:(18,19,21,22)(20,23)(24,25)/rA:40nCCCCCCCCCCCCCCCCNOOOOOOPPHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;d5s7;d6s11;s12;s8d13;d9s13;s14;d10s15;;;;;;;s16d18s20s21;s16d19s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;s21;s22;s23;/rC:4.9875,.8621,0;4.1138,.3641,0;;-.8675,.4975,0;4.9903,1.8626,0;3.2429,.8668,0;4.1318,3.3713,0;3.2652,3.88,0;.8675,.4975,0;-.8675,1.5027,0;4.1275,2.3713,0;3.2543,1.8722,0;2.3856,2.3732,0;2.392,3.3809,0;.8675,1.5027,0;.8812,4.264,0;0,2.0104,0;2.2492,4.6227,0;.5225,5.632,0;.5225,5.632,0;1.8905,5.9907,0;-.4868,3.9053,0;-.8455,5.2732,0;1.3858,5.1273,0;.0179,4.7686,0;5.4195,.6103,0;4.1124,-.1359,0;0,-.5,0;-1.3001,.2469,0;5.4248,2.11,0;2.8084,.6192,0;4.5662,3.6188,0;3.268,4.38,0;1.3001,.2469,0;-1.3012,1.7514,0;.6289,3.8323,0;.5252,6.1319,0;2.3905,5.988,0;-.9868,3.908,0;-.8428,5.7732,0;

Duplicates CHEMBL5195878

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195878.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195878.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195878.sdf

Formula	C₁₆H₁₅NO₆P₂
MW	379.25
InChIKey	URKZBFFIKUAIDD-LQMWNUAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.2558
PSA	147.57
MR	94.1192
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.31421
PM7_Total_Energy_ev	-4480.42493
PM7_Electronic_Energy_ev	-32620.66637
PM7_Dipole_Debye	2.04587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	335.31
PM7_COSMO_Volue_cubic_ang	404.84
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	2.9190837185413456
OPENEYE_Name	[phosphono-[1-(2-pyridyl)-2-naphthyl]methyl]phosphonic acid
SMILES	c1ccc2c(c1)ccc(c2c3ccccn3)C(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)c1ccc2c(c1c1ccccn1)cccc2)O
InChI	1/C16H15NO6P2/c18-24(19,20)16(25(21,22)23)13-9-8-11-5-1-2-6-12(11)15(13)14-7-3-4-10-17-14/h1-10,16H,(H2,18,19,20)(H2,21,22,23)/f/h18-19,21-22H
InChI_3D	1S/C16H15NO6P2/c18-24(19,20)16(25(21,22)23)13-9-8-11-5-1-2-6-12(11)15(13)14-7-3-4-10-17-14/h1-10,16H,(H2,18,19,20)(H2,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,11,12,14,15,13,16,17,18,20,21,19,22,23,24,25/E:(18,19,20,21,22,23)(24,25)/gE:(1,2)/F:1,2,3,4,5,6,9,7,8,10,11,12,14,15,13,16,17,20,21,18,22,23,19,24,25/E:(18,19,21,22)(20,23)(24,25)/rA:40nCCCCCCCCCCCCCCCCNOOOOOOPPHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;d5s7;d6s11;s12;s8d13;d9s13;s14;d10s15;;;;;;;s16d18s20s21;s16d19s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;s21;s22;s23;/rC:4.9875,.8621,0;4.1138,.3641,0;;-.8675,.4975,0;4.9903,1.8626,0;3.2429,.8668,0;4.1318,3.3713,0;3.2652,3.88,0;.8675,.4975,0;-.8675,1.5027,0;4.1275,2.3713,0;3.2543,1.8722,0;2.3856,2.3732,0;2.392,3.3809,0;.8675,1.5027,0;.8812,4.264,0;0,2.0104,0;2.2492,4.6227,0;.5225,5.632,0;.5225,5.632,0;1.8905,5.9907,0;-.4868,3.9053,0;-.8455,5.2732,0;1.3858,5.1273,0;.0179,4.7686,0;5.4195,.6103,0;4.1124,-.1359,0;0,-.5,0;-1.3001,.2469,0;5.4248,2.11,0;2.8084,.6192,0;4.5662,3.6188,0;3.268,4.38,0;1.3001,.2469,0;-1.3012,1.7514,0;.6289,3.8323,0;.5252,6.1319,0;2.3905,5.988,0;-.9868,3.908,0;-.8428,5.7732,0;
Duplicates	CHEMBL5195878
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195878.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195878.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195878.sdf