CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14876 (12084)

Formula C₂₅H₂₆N₈O

MW 454.53

InChIKey NVVPMZUGELHVMH-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.4917

PSA 109.44

MR 130.918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.45623

PM7_Total_Energy_ev -5203.67474

PM7_Electronic_Energy_ev -47961.36177

PM7_Dipole_Debye 3.60683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 460.81

PM7_COSMO_Volue_cubic_ang 548.59

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 3.489758695652174

OPENEYE_Name 3-ethyl-4-[3-isopropyl-4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide

SMILES c1cc(c(cc1C(=O)N)CC)n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C

Canonical_SMILES CCc1cc(ccc1n1nc(c2c1nccc2n1cnc(c1)c1cnn(c1)C)C(C)C)C(=O)N

InChI 1/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)/f/h26H2

InChI_3D 1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,5,4,6,7,8,9,25,13,12,11,16,14,15,10,17,19,18,33,26,28,27,29,31,30,32,34/E:(2,3)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;;;s6d7;s1d4;s4;s2d13;s3d10;d8s11;s10;s10;s12;;;;;s13s20;s17s21s22;s5d18;d6;d9s16;d17;s8s9s15;s7s23s27;s14s18s29;s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s33;s33;/rC:2.6452,-3.9764,0;2.3346,-3.0204,0;;4.2953,-3.4403,0;0,-1.0058,0;3.4037,5.211,0;2.0982,6.1663,0;1.6761,2.8474,0;.0565,2.8498,0;1.736,0,0;2.4037,5.2126,0;3.6239,-4.1815,0;3.9847,-2.4843,0;3.0028,-2.2695,0;.868,.5079,0;1.3711,3.7997,0;2.6938,.311,0;1.736,-1.0071,0;3.9329,-5.1326,0;5.3274,-1.002,0;4.1857,1.6663,0;3.5437,2.9264,0;2.9123,7.7536,0;4.656,-1.7432,0;3.2346,1.9753,0;.868,-1.5037,0;3.72,6.1601,0;.3697,3.8013,0;3.2858,-.5036,0;.868,2.2579,0;2.9095,6.7536,0;2.6938,-1.3184,0;4.911,-5.3405,0;3.2637,-5.8757,0;2.3111,-4.3484,0;1.8452,-2.9178,0;-.4337,.2487,0;4.7842,-3.545,0;-.4327,-1.2564,0;3.6957,4.8052,0;1.6231,6.3222,0;2.1515,2.6923,0;-.4195,2.6967,0;4.9568,-.6664,0;5.6631,-.6315,0;5.698,-1.3377,0;4.0312,1.1908,0;4.3402,2.1418,0;4.6612,1.5118,0;4.0192,2.7719,0;3.0682,3.0809,0;3.6982,3.4019,0;3.4123,7.7522,0;2.4123,7.755,0;2.9137,8.2536,0;4.2855,-1.4075,0;5.0266,-2.0788,0;2.7591,2.1299,0;5.2456,-4.969,0;5.0655,-5.8161,0;

Duplicates DB14876

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14876.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14876.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14876.sdf

Formula	C₂₅H₂₆N₈O
MW	454.53
InChIKey	NVVPMZUGELHVMH-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.4917
PSA	109.44
MR	130.918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.45623
PM7_Total_Energy_ev	-5203.67474
PM7_Electronic_Energy_ev	-47961.36177
PM7_Dipole_Debye	3.60683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	460.81
PM7_COSMO_Volue_cubic_ang	548.59
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	3.489758695652174
OPENEYE_Name	3-ethyl-4-[3-isopropyl-4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILES	c1cc(c(cc1C(=O)N)CC)n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C
Canonical_SMILES	CCc1cc(ccc1n1nc(c2c1nccc2n1cnc(c1)c1cnn(c1)C)C(C)C)C(=O)N
InChI	1/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)/f/h26H2
InChI_3D	1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,5,4,6,7,8,9,25,13,12,11,16,14,15,10,17,19,18,33,26,28,27,29,31,30,32,34/E:(2,3)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;;;s6d7;s1d4;s4;s2d13;s3d10;d8s11;s10;s10;s12;;;;;s13s20;s17s21s22;s5d18;d6;d9s16;d17;s8s9s15;s7s23s27;s14s18s29;s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s33;s33;/rC:2.6452,-3.9764,0;2.3346,-3.0204,0;;4.2953,-3.4403,0;0,-1.0058,0;3.4037,5.211,0;2.0982,6.1663,0;1.6761,2.8474,0;.0565,2.8498,0;1.736,0,0;2.4037,5.2126,0;3.6239,-4.1815,0;3.9847,-2.4843,0;3.0028,-2.2695,0;.868,.5079,0;1.3711,3.7997,0;2.6938,.311,0;1.736,-1.0071,0;3.9329,-5.1326,0;5.3274,-1.002,0;4.1857,1.6663,0;3.5437,2.9264,0;2.9123,7.7536,0;4.656,-1.7432,0;3.2346,1.9753,0;.868,-1.5037,0;3.72,6.1601,0;.3697,3.8013,0;3.2858,-.5036,0;.868,2.2579,0;2.9095,6.7536,0;2.6938,-1.3184,0;4.911,-5.3405,0;3.2637,-5.8757,0;2.3111,-4.3484,0;1.8452,-2.9178,0;-.4337,.2487,0;4.7842,-3.545,0;-.4327,-1.2564,0;3.6957,4.8052,0;1.6231,6.3222,0;2.1515,2.6923,0;-.4195,2.6967,0;4.9568,-.6664,0;5.6631,-.6315,0;5.698,-1.3377,0;4.0312,1.1908,0;4.3402,2.1418,0;4.6612,1.5118,0;4.0192,2.7719,0;3.0682,3.0809,0;3.6982,3.4019,0;3.4123,7.7522,0;2.4123,7.755,0;2.9137,8.2536,0;4.2855,-1.4075,0;5.0266,-2.0788,0;2.7591,2.1299,0;5.2456,-4.969,0;5.0655,-5.8161,0;
Duplicates	DB14876
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14876.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14876.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14876.sdf