CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11796 (9511)

Formula C₂₅H₂₆N₇O₈P

MW 583.5

InChIKey SWMDAPWAQQTBOG-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 2

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 0.24

logP 1.0439

PSA 192.02

MR 150.288

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.78739

PM7_Total_Energy_ev -7263.09186

PM7_Electronic_Energy_ev -68960.53234

PM7_Dipole_Debye 3.47543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 528.35

PM7_COSMO_Volue_cubic_ang 634.78

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 3.60815732446318

OPENEYE_Name [3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

SMILES c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3cn(c4c3c(cnc4n5cnc(n5)C)OC)COP(=O)(O)O

Canonical_SMILES COc1cnc(c2c1c(cn2COP(=O)(O)O)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)n1cnc(n1)C

InChI 1/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)/f/h36-37H

InChI_3D 1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)

AuxInfo 1/1/N:23,24,1,2,3,4,5,19,20,21,22,6,7,8,25,15,10,11,13,9,12,16,14,17,18,26,27,28,31,32,29,30,33,34,35,36,37,38,39,40,41/E:(4,5)(6,7)(8,9)(10,11)(36,37,38)/F:23,24,1,2,3,4,5,19,20,21,22,6,7,8,25,15,10,11,13,9,12,16,14,17,18,26,27,28,31,32,29,30,33,34,35,37,38,36,39,40,41/E:(4,5)(6,7)(8,9)(10,11)(36,37)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d7s9;d9;d6s9;s12;;s11;s10;s16;;;s19;s20;s15;;;s6d14;d8s15;d15;s7s12s25;s8s14s28;s17s19s20;s18s21s22;d16;d17;d18;;;;s13s24;s25;d36s37s38s40;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s37;s38;/rC:2.7043,8.0784,0;2.3924,7.1282,0;3.6818,8.2891,0;3.065,6.3812,0;4.3544,7.5421,0;;3.2858,-.5036,0;1.6749,-3.8437,0;1.736,0,0;4.0494,6.5844,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;.3678,-4.7968,0;3.0028,1.262,0;5.2204,5.2838,0;3.981,1.4699,0;3.9326,4.1276,0;5.5825,3.5915,0;3.622,3.1717,0;5.2718,2.6356,0;-.2182,-5.6071,0;.002,2.0079,0;3.0028,-2.2695,0;0,-1.0058,0;1.3693,-4.7958,0;.0551,-3.8453,0;2.6938,-1.3184,0;.867,-3.2537,0;4.9113,4.3328,0;4.2901,2.421,0;2.3337,2.0052,0;6.1985,5.4917,0;4.6501,.7268,0;3.9297,-5.1227,0;2.6696,-4.4806,0;4.5718,-3.8626,0;.868,1.5079,0;3.3117,-3.2205,0;3.6207,-4.1716,0;2.3697,8.45,0;1.9032,7.025,0;3.8357,8.7649,0;2.9091,5.9061,0;4.8432,7.6475,0;-.4337,.2487,0;3.7858,-.5036,0;2.1503,-3.6889,0;3.9161,4.6273,0;3.4375,4.1977,0;6.0241,3.3571,0;5.8896,3.986,0;3.1809,3.4073,0;3.3126,2.7789,0;5.2912,2.1359,0;5.7671,2.5669,0;-.6234,-5.3141,0;.1869,-5.9001,0;-.5112,-6.0122,0;.252,2.4409,0;-.248,1.5749,0;-.431,2.2579,0;3.4783,-2.115,0;2.5272,-2.424,0;2.5657,-4.9697,0;4.6758,-3.3736,0;

Duplicates DB11796

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11796.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11796.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11796.sdf

Formula	C₂₅H₂₆N₇O₈P
MW	583.5
InChIKey	SWMDAPWAQQTBOG-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	2
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	0.24
logP	1.0439
PSA	192.02
MR	150.288
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.78739
PM7_Total_Energy_ev	-7263.09186
PM7_Electronic_Energy_ev	-68960.53234
PM7_Dipole_Debye	3.47543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	528.35
PM7_COSMO_Volue_cubic_ang	634.78
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	3.60815732446318
OPENEYE_Name	[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
SMILES	c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3cn(c4c3c(cnc4n5cnc(n5)C)OC)COP(=O)(O)O
Canonical_SMILES	COc1cnc(c2c1c(cn2COP(=O)(O)O)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)n1cnc(n1)C
InChI	1/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)/f/h36-37H
InChI_3D	1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)
AuxInfo	1/1/N:23,24,1,2,3,4,5,19,20,21,22,6,7,8,25,15,10,11,13,9,12,16,14,17,18,26,27,28,31,32,29,30,33,34,35,36,37,38,39,40,41/E:(4,5)(6,7)(8,9)(10,11)(36,37,38)/F:23,24,1,2,3,4,5,19,20,21,22,6,7,8,25,15,10,11,13,9,12,16,14,17,18,26,27,28,31,32,29,30,33,34,35,37,38,36,39,40,41/E:(4,5)(6,7)(8,9)(10,11)(36,37)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d7s9;d9;d6s9;s12;;s11;s10;s16;;;s19;s20;s15;;;s6d14;d8s15;d15;s7s12s25;s8s14s28;s17s19s20;s18s21s22;d16;d17;d18;;;;s13s24;s25;d36s37s38s40;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s37;s38;/rC:2.7043,8.0784,0;2.3924,7.1282,0;3.6818,8.2891,0;3.065,6.3812,0;4.3544,7.5421,0;;3.2858,-.5036,0;1.6749,-3.8437,0;1.736,0,0;4.0494,6.5844,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;.3678,-4.7968,0;3.0028,1.262,0;5.2204,5.2838,0;3.981,1.4699,0;3.9326,4.1276,0;5.5825,3.5915,0;3.622,3.1717,0;5.2718,2.6356,0;-.2182,-5.6071,0;.002,2.0079,0;3.0028,-2.2695,0;0,-1.0058,0;1.3693,-4.7958,0;.0551,-3.8453,0;2.6938,-1.3184,0;.867,-3.2537,0;4.9113,4.3328,0;4.2901,2.421,0;2.3337,2.0052,0;6.1985,5.4917,0;4.6501,.7268,0;3.9297,-5.1227,0;2.6696,-4.4806,0;4.5718,-3.8626,0;.868,1.5079,0;3.3117,-3.2205,0;3.6207,-4.1716,0;2.3697,8.45,0;1.9032,7.025,0;3.8357,8.7649,0;2.9091,5.9061,0;4.8432,7.6475,0;-.4337,.2487,0;3.7858,-.5036,0;2.1503,-3.6889,0;3.9161,4.6273,0;3.4375,4.1977,0;6.0241,3.3571,0;5.8896,3.986,0;3.1809,3.4073,0;3.3126,2.7789,0;5.2912,2.1359,0;5.7671,2.5669,0;-.6234,-5.3141,0;.1869,-5.9001,0;-.5112,-6.0122,0;.252,2.4409,0;-.248,1.5749,0;-.431,2.2579,0;3.4783,-2.115,0;2.5272,-2.424,0;2.5657,-4.9697,0;4.6758,-3.3736,0;
Duplicates	DB11796
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11796.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11796.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11796.sdf