CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06605 (5947)

Formula C₂₅H₂₅N₅O₄

MW 459.5

InChIKey QNZCBYKSOIHPEH-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 3.5299

PSA 110.76

MR 132.702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.79315

PM7_Total_Energy_ev -5519.12603

PM7_Electronic_Energy_ev -48246.63742

PM7_Dipole_Debye 4.25842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 459.7

PM7_COSMO_Volue_cubic_ang 521.14

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 2.8857857142857144

OPENEYE_Name 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

SMILES c1cc(ccc1n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5C(=O)CCCC5)OC

Canonical_SMILES COc1ccc(cc1)n1nc(c2c1C(=O)N(CC2)c1ccc(cc1)N1CCCCC1=O)C(=O)N

InChI 1/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)/f/h26H2

InChI_3D 1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)

AuxInfo 1/1/N:25,21,22,20,5,6,3,4,1,2,7,8,19,24,23,12,11,10,13,9,17,15,14,18,16,30,26,29,28,27,32,33,31,34/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9;s9;s14;;s15;s9;s17;s20;s21;s19;s22;;d15;s10s14s26;s11s16s23;s12s17s24;s18;d16;d17;d18;s13s25;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s30;s30;/rC:2.3314,-3.0107,0;3.9815,-2.4746,0;-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;2.642,-3.9667,0;4.2921,-3.4306,0;1.736,0,0;3.0028,-2.2695,0;-.8653,-1.507,0;-2.605,-2.5147,0;3.6239,-4.1815,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;-4.3444,-2.5197,0;3.0029,1.262,0;.868,.5079,0;-5.2142,-3.0235,0;-5.2099,-4.0235,0;-4.3446,-4.5248,0;;-3.4748,-4.021,0;3.2637,-5.8757,0;3.2858,-.5036,0;2.6938,-1.3184,0;0,-1.0058,0;-3.4703,-3.0159,0;2.3337,2.0052,0;.8674,-2.5037,0;-4.3488,-1.5197,0;3.981,1.4699,0;3.9329,-5.1326,0;1.8425,-2.906,0;4.3156,-2.1026,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;2.3063,-4.3372,0;4.7815,-3.5332,0;.5459,.8903,0;1.1901,.8903,0;-5.7064,-3.112,0;-5.3864,-2.554,0;-5.3807,-4.4934,0;-5.7025,-3.9378,0;-4.0231,-4.9077,0;-4.6662,-4.9077,0;-.4922,-.0878,0;-.1728,.4692,0;-2.9822,-3.9354,0;-3.3041,-4.4909,0;2.8922,-5.5411,0;2.9291,-6.2472,0;3.6353,-6.2103,0;1.8447,1.9013,0;2.4883,2.4807,0;

Duplicates DB06605

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06605.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06605.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06605.sdf

Formula	C₂₅H₂₅N₅O₄
MW	459.5
InChIKey	QNZCBYKSOIHPEH-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	3.5299
PSA	110.76
MR	132.702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.79315
PM7_Total_Energy_ev	-5519.12603
PM7_Electronic_Energy_ev	-48246.63742
PM7_Dipole_Debye	4.25842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	459.7
PM7_COSMO_Volue_cubic_ang	521.14
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	2.8857857142857144
OPENEYE_Name	1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
SMILES	c1cc(ccc1n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5C(=O)CCCC5)OC
Canonical_SMILES	COc1ccc(cc1)n1nc(c2c1C(=O)N(CC2)c1ccc(cc1)N1CCCCC1=O)C(=O)N
InChI	1/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)/f/h26H2
InChI_3D	1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
AuxInfo	1/1/N:25,21,22,20,5,6,3,4,1,2,7,8,19,24,23,12,11,10,13,9,17,15,14,18,16,30,26,29,28,27,32,33,31,34/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9;s9;s14;;s15;s9;s17;s20;s21;s19;s22;;d15;s10s14s26;s11s16s23;s12s17s24;s18;d16;d17;d18;s13s25;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s30;s30;/rC:2.3314,-3.0107,0;3.9815,-2.4746,0;-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;2.642,-3.9667,0;4.2921,-3.4306,0;1.736,0,0;3.0028,-2.2695,0;-.8653,-1.507,0;-2.605,-2.5147,0;3.6239,-4.1815,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;-4.3444,-2.5197,0;3.0029,1.262,0;.868,.5079,0;-5.2142,-3.0235,0;-5.2099,-4.0235,0;-4.3446,-4.5248,0;;-3.4748,-4.021,0;3.2637,-5.8757,0;3.2858,-.5036,0;2.6938,-1.3184,0;0,-1.0058,0;-3.4703,-3.0159,0;2.3337,2.0052,0;.8674,-2.5037,0;-4.3488,-1.5197,0;3.981,1.4699,0;3.9329,-5.1326,0;1.8425,-2.906,0;4.3156,-2.1026,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;2.3063,-4.3372,0;4.7815,-3.5332,0;.5459,.8903,0;1.1901,.8903,0;-5.7064,-3.112,0;-5.3864,-2.554,0;-5.3807,-4.4934,0;-5.7025,-3.9378,0;-4.0231,-4.9077,0;-4.6662,-4.9077,0;-.4922,-.0878,0;-.1728,.4692,0;-2.9822,-3.9354,0;-3.3041,-4.4909,0;2.8922,-5.5411,0;2.9291,-6.2472,0;3.6353,-6.2103,0;1.8447,1.9013,0;2.4883,2.4807,0;
Duplicates	DB06605
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06605.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06605.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06605.sdf