CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08349 (7939)

Formula C₂₄H₂₁F₂N₅O₂

MW 449.46

InChIKey WMEYCLAVMZKZCS-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.4105

PSA 80.95

MR 121.514

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.277

PM7_Total_Energy_ev -5681.57072

PM7_Electronic_Energy_ev -46927.99407

PM7_Dipole_Debye 6.04985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 445.38

PM7_COSMO_Volue_cubic_ang 513.93

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 3.343458518368995

OPENEYE_Name ~{N}-cyclopropyl-3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxo-pyrazolo[5,4-b]pyridin-4-yl]amino]-4-methyl-benzamide

SMILES c1cc(c(cc1C(=O)NC2CC2)Nc3c4cnn(c4n(c(=O)c3)C)c5ccc(cc5F)F)C

Canonical_SMILES Fc1ccc(c(c1)F)n1ncc2c1n(C)c(=O)cc2Nc1cc(ccc1C)C(=O)NC1CC1

InChI 1/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)/f/h28H

InChI_3D 1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)

AuxInfo 1/1/N:23,24,2,1,4,20,21,3,5,6,16,7,10,9,13,22,8,14,12,17,11,18,19,15,32,33,25,29,28,27,26,30,31/E:(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s7;s1d5;s2;s3;s5d10;s4d6;s6d11;d8;;s8d16;s16;s9;;s20;s20s21;s10;;d7;s11s15s25;s15s18s24;s12s17;s19s22;d18;d19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s28;s29;/rC:-2.3886,3.3881,0;-1.524,3.8906,0;2.5597,-3.7278,0;2.8686,-4.6789,0;-1.521,1.8855,0;4.5204,-4.1476,0;2.6938,.311,0;1.736,0,0;-2.3915,2.3881,0;-.6535,3.388,0;3.2345,-2.9828,0;-.6475,2.3829,0;3.8455,-4.8926,0;4.2183,-3.1889,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-3.2583,1.8893,0;-3.7858,-.5516,0;-4.7705,-.3769,0;-4.1265,.3906,0;.2111,3.8906,0;.8674,-2.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;.868,1.5079,0;-3.2597,.8893,0;-.8653,-1.507,0;-4.1236,2.3906,0;4.1503,-5.845,0;4.8896,-2.4478,0;-2.8216,3.6381,0;-1.5247,4.3906,0;2.0707,-3.6231,0;2.5329,-5.0494,0;-1.5224,1.3855,0;5.0088,-4.2544,0;2.8483,.7865,0;-.4337,.2487,0;-3.7866,-1.0516,0;-3.2933,-.4657,0;-5.2034,-.1267,0;-4.9418,-.8466,0;-4.4476,.7738,0;.4623,3.4583,0;-.0402,4.3229,0;.6433,4.1419,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;1.301,1.7579,0;-2.8271,.6387,0;

Duplicates DB08349

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08349.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08349.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08349.sdf

Formula	C₂₄H₂₁F₂N₅O₂
MW	449.46
InChIKey	WMEYCLAVMZKZCS-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.4105
PSA	80.95
MR	121.514
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.277
PM7_Total_Energy_ev	-5681.57072
PM7_Electronic_Energy_ev	-46927.99407
PM7_Dipole_Debye	6.04985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	445.38
PM7_COSMO_Volue_cubic_ang	513.93
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	3.343458518368995
OPENEYE_Name	~{N}-cyclopropyl-3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxo-pyrazolo[5,4-b]pyridin-4-yl]amino]-4-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)NC2CC2)Nc3c4cnn(c4n(c(=O)c3)C)c5ccc(cc5F)F)C
Canonical_SMILES	Fc1ccc(c(c1)F)n1ncc2c1n(C)c(=O)cc2Nc1cc(ccc1C)C(=O)NC1CC1
InChI	1/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)/f/h28H
InChI_3D	1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)
AuxInfo	1/1/N:23,24,2,1,4,20,21,3,5,6,16,7,10,9,13,22,8,14,12,17,11,18,19,15,32,33,25,29,28,27,26,30,31/E:(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s7;s1d5;s2;s3;s5d10;s4d6;s6d11;d8;;s8d16;s16;s9;;s20;s20s21;s10;;d7;s11s15s25;s15s18s24;s12s17;s19s22;d18;d19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s28;s29;/rC:-2.3886,3.3881,0;-1.524,3.8906,0;2.5597,-3.7278,0;2.8686,-4.6789,0;-1.521,1.8855,0;4.5204,-4.1476,0;2.6938,.311,0;1.736,0,0;-2.3915,2.3881,0;-.6535,3.388,0;3.2345,-2.9828,0;-.6475,2.3829,0;3.8455,-4.8926,0;4.2183,-3.1889,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-3.2583,1.8893,0;-3.7858,-.5516,0;-4.7705,-.3769,0;-4.1265,.3906,0;.2111,3.8906,0;.8674,-2.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;.868,1.5079,0;-3.2597,.8893,0;-.8653,-1.507,0;-4.1236,2.3906,0;4.1503,-5.845,0;4.8896,-2.4478,0;-2.8216,3.6381,0;-1.5247,4.3906,0;2.0707,-3.6231,0;2.5329,-5.0494,0;-1.5224,1.3855,0;5.0088,-4.2544,0;2.8483,.7865,0;-.4337,.2487,0;-3.7866,-1.0516,0;-3.2933,-.4657,0;-5.2034,-.1267,0;-4.9418,-.8466,0;-4.4476,.7738,0;.4623,3.4583,0;-.0402,4.3229,0;.6433,4.1419,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;1.301,1.7579,0;-2.8271,.6387,0;
Duplicates	DB08349
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08349.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08349.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08349.sdf