CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01320 (1515)

Formula C₁₆H₁₅N₂O₆P

MW 362.28

InChIKey XWLUWCNOOVRFPX-UPSJTROQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.8155

PSA 125.98

MR 94.4738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.32978

PM7_Total_Energy_ev -4490.07163

PM7_Electronic_Energy_ev -33238.43206

PM7_Dipole_Debye 4.60851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 334.55

PM7_COSMO_Volue_cubic_ang 387.17

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 9.496

PM7_Global_Hardness_ev 4.748

PM7_Global_Softness_ev 0.21061499578770007

PM7_Chemical_Potential_ev -5.205

PM7_Electronigativity_ev 5.205

PM7_Back_Donation_Energy_ev -1.187

PM7_Electrophilicity_ev 2.8529933656276327

OPENEYE_Name (2,5-dioxo-4,4-diphenyl-imidazolidin-1-yl)methyl dihydrogen phosphate

SMILES c1ccc(cc1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)c3ccccc3

Canonical_SMILES O=C1N(COP(=O)(O)O)C(=O)NC1(c1ccccc1)c1ccccc1

InChI 1/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)/f/h17,21-22H

InChI_3D 1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,15,17,18,19,20,21,22,23,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(21,22,23)/F:1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,15,17,18,19,20,22,23,21,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(21,22)/rA:40nCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s12s13;;s14s15;s13s14s16;d13;d14;;;;s16;d21s22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s22;s23;/rC:-3.7428,-.5754,0;-2.1913,4.2059,0;-3.6405,.4194,0;-2.9358,-1.1661,0;-1.1912,4.2102,0;-2.6926,3.3406,0;-2.7219,.8276,0;-2.0172,-.7578,0;-.6874,3.3403,0;-2.1888,2.4707,0;-1.9057,.2411,0;-1.1836,2.4662,0;;1.3131,.9519,0;-.3065,.9519,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;3.3488,-3.2388,0;1.9523,-3.0159,0;3.5717,-1.8422,0;2.1751,-1.6194,0;2.762,-2.4291,0;-4.1997,-.7785,0;-2.4419,4.6385,0;-4.0452,.7129,0;-2.9891,-1.6632,0;-.9425,4.6439,0;-3.1926,3.3406,0;-2.6708,1.325,0;-1.6138,-1.0532,0;-.1874,3.3425,0;-2.4394,2.0381,0;1.9931,-.5163,0;1.1834,-1.1031,0;.4999,2.0426,0;2.004,-3.5132,0;3.52,-1.3449,0;

Duplicates DB01320

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01320.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01320.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01320.sdf

Formula	C₁₆H₁₅N₂O₆P
MW	362.28
InChIKey	XWLUWCNOOVRFPX-UPSJTROQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.8155
PSA	125.98
MR	94.4738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.32978
PM7_Total_Energy_ev	-4490.07163
PM7_Electronic_Energy_ev	-33238.43206
PM7_Dipole_Debye	4.60851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	334.55
PM7_COSMO_Volue_cubic_ang	387.17
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	9.496
PM7_Global_Hardness_ev	4.748
PM7_Global_Softness_ev	0.21061499578770007
PM7_Chemical_Potential_ev	-5.205
PM7_Electronigativity_ev	5.205
PM7_Back_Donation_Energy_ev	-1.187
PM7_Electrophilicity_ev	2.8529933656276327
OPENEYE_Name	(2,5-dioxo-4,4-diphenyl-imidazolidin-1-yl)methyl dihydrogen phosphate
SMILES	c1ccc(cc1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)c3ccccc3
Canonical_SMILES	O=C1N(COP(=O)(O)O)C(=O)NC1(c1ccccc1)c1ccccc1
InChI	1/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)/f/h17,21-22H
InChI_3D	1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,15,17,18,19,20,21,22,23,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(21,22,23)/F:1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,15,17,18,19,20,22,23,21,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(21,22)/rA:40nCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s12s13;;s14s15;s13s14s16;d13;d14;;;;s16;d21s22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s22;s23;/rC:-3.7428,-.5754,0;-2.1913,4.2059,0;-3.6405,.4194,0;-2.9358,-1.1661,0;-1.1912,4.2102,0;-2.6926,3.3406,0;-2.7219,.8276,0;-2.0172,-.7578,0;-.6874,3.3403,0;-2.1888,2.4707,0;-1.9057,.2411,0;-1.1836,2.4662,0;;1.3131,.9519,0;-.3065,.9519,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;3.3488,-3.2388,0;1.9523,-3.0159,0;3.5717,-1.8422,0;2.1751,-1.6194,0;2.762,-2.4291,0;-4.1997,-.7785,0;-2.4419,4.6385,0;-4.0452,.7129,0;-2.9891,-1.6632,0;-.9425,4.6439,0;-3.1926,3.3406,0;-2.6708,1.325,0;-1.6138,-1.0532,0;-.1874,3.3425,0;-2.4394,2.0381,0;1.9931,-.5163,0;1.1834,-1.1031,0;.4999,2.0426,0;2.004,-3.5132,0;3.52,-1.3449,0;
Duplicates	DB01320
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01320.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01320.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01320.sdf