CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106656_s0 (7040)

Formula C₁₅H₁₇N₂O₅P

MW 336.28

InChIKey HVSVAVPXOGGQIM-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.0458

PSA 108.74

MR 86.5159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.73159

PM7_Total_Energy_ev -4096.24382

PM7_Electronic_Energy_ev -28733.15368

PM7_Dipole_Debye 4.20256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -1.971

PM7_COSMO_Area_square_ang 323.34

PM7_COSMO_Volue_cubic_ang 367.7

PM7_Electron_Affinity_ev 1.971

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 6.365

PM7_Global_Hardness_ev 3.1825

PM7_Global_Softness_ev 0.31421838177533384

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.795625

PM7_Electrophilicity_ev 4.172594226237235

OPENEYE_Name 2-[[amino(morpholino)phosphoryl]oxymethyl]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)COP(=O)(N3CCOCC3)N

Canonical_SMILES O=C1C(=CC(=O)c2c1cccc2)CO[P@](=O)(N1CCOCC1)N

InChI 1/C15H17N2O5P/c16-23(20,17-5-7-21-8-6-17)22-10-11-9-14(18)12-3-1-2-4-13(12)15(11)19/h1-4,9H,5-8,10H2,(H2,16,20)/f/h16H2

InChI_3D 1S/C15H17N2O5P/c16-23(20,17-5-7-21-8-6-17)22-10-11-9-14(18)12-3-1-2-4-13(12)15(11)19/h1-4,9H,5-8,10H2,(H2,16,20)/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,12,13,14,7,15,10,5,6,8,9,17,16,18,19,20,21,22,23/E:(5,6)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;s11;s12;s10;s11s12;;d8;d9;;s13s14;s15;s16s17d20s22;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;/rC:7.3794,-2.3623,0;6.8763,-3.2332,0;6.8769,-1.4971,0;5.8707,-3.2387,0;5.8752,-1.4934,0;5.3733,-2.3648,0;4.3695,-.626,0;5.3743,-.6278,0;4.3705,-2.3707,0;3.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.8675,-1.4975,0;.8675,-.4975,0;.8675,-2.4975,0;5.8747,.238,0;3.8725,-3.2379,0;-.1325,-1.4975,0;.8675,1.5129,0;1.8675,-1.4975,0;.8675,-1.4975,0;7.8794,-2.3617,0;7.1274,-3.6655,0;7.1271,-1.0643,0;5.6206,-3.6716,0;4.1196,-.1929,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.8675,-1.9975,0;2.8675,-.9975,0;1.3005,-2.7475,0;.4345,-2.7475,0;

Duplicates CHEMBL106656_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106656_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106656_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106656_s0.sdf

Formula	C₁₅H₁₇N₂O₅P
MW	336.28
InChIKey	HVSVAVPXOGGQIM-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.0458
PSA	108.74
MR	86.5159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.73159
PM7_Total_Energy_ev	-4096.24382
PM7_Electronic_Energy_ev	-28733.15368
PM7_Dipole_Debye	4.20256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-1.971
PM7_COSMO_Area_square_ang	323.34
PM7_COSMO_Volue_cubic_ang	367.7
PM7_Electron_Affinity_ev	1.971
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	6.365
PM7_Global_Hardness_ev	3.1825
PM7_Global_Softness_ev	0.31421838177533384
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.795625
PM7_Electrophilicity_ev	4.172594226237235
OPENEYE_Name	2-[[amino(morpholino)phosphoryl]oxymethyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)COP(=O)(N3CCOCC3)N
Canonical_SMILES	O=C1C(=CC(=O)c2c1cccc2)CO[P@](=O)(N1CCOCC1)N
InChI	1/C15H17N2O5P/c16-23(20,17-5-7-21-8-6-17)22-10-11-9-14(18)12-3-1-2-4-13(12)15(11)19/h1-4,9H,5-8,10H2,(H2,16,20)/f/h16H2
InChI_3D	1S/C15H17N2O5P/c16-23(20,17-5-7-21-8-6-17)22-10-11-9-14(18)12-3-1-2-4-13(12)15(11)19/h1-4,9H,5-8,10H2,(H2,16,20)/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,12,13,14,7,15,10,5,6,8,9,17,16,18,19,20,21,22,23/E:(5,6)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;s11;s12;s10;s11s12;;d8;d9;;s13s14;s15;s16s17d20s22;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;/rC:7.3794,-2.3623,0;6.8763,-3.2332,0;6.8769,-1.4971,0;5.8707,-3.2387,0;5.8752,-1.4934,0;5.3733,-2.3648,0;4.3695,-.626,0;5.3743,-.6278,0;4.3705,-2.3707,0;3.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.8675,-1.4975,0;.8675,-.4975,0;.8675,-2.4975,0;5.8747,.238,0;3.8725,-3.2379,0;-.1325,-1.4975,0;.8675,1.5129,0;1.8675,-1.4975,0;.8675,-1.4975,0;7.8794,-2.3617,0;7.1274,-3.6655,0;7.1271,-1.0643,0;5.6206,-3.6716,0;4.1196,-.1929,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.8675,-1.9975,0;2.8675,-.9975,0;1.3005,-2.7475,0;.4345,-2.7475,0;
Duplicates	CHEMBL106656_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106656_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106656_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106656_s0.sdf