CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06347_p7 (5800)

Formula C₂₄H₃₁FN₇O

MW 452.56

InChIKey KSOVGRCOLZZTPF-BRFWSDINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 3.5708

PSA 100.61

MR 134.883

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.53384

PM7_Total_Energy_ev -5422.5425

PM7_Electronic_Energy_ev -51073.7714

PM7_Dipole_Debye 32.3539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.765

PM7_LUMO_Energy_ev -4.018

PM7_COSMO_Area_square_ang 438.43

PM7_COSMO_Volue_cubic_ang 550.37

PM7_Electron_Affinity_ev 4.018

PM7_Ionization_Energy_ev 10.765

PM7_Energy_Gap_ev 6.747

PM7_Global_Hardness_ev 3.3735

PM7_Global_Softness_ev 0.29642804209278195

PM7_Chemical_Potential_ev -7.3915

PM7_Electronigativity_ev 7.3915

PM7_Back_Donation_Energy_ev -0.843375

PM7_Electrophilicity_ev 8.097565177115754

OPENEYE_Name (1~{S},2~{S},3~{R},4~{R})-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

SMILES c1cc(cc(c1N2CC[NH+](CC2)C)C)Nc3ncc(c(n3)NC4C5C=CC(C5)C4C(=O)N)F

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(cc1C)Nc1ncc(c(n1)N[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)N)C2)F

InChI 1/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/p+1/fC24H31FN7O/h28-29,31H,26H2/q+1

InChI_3D 1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/p+1/t15-,16+,20+,21-/m1/s1

AuxInfo 1/1/N:23,24,11,12,2,1,17,18,15,16,3,14,4,5,19,20,7,8,6,21,22,13,9,10,33,29,25,30,31,26,28,27,32/E:(7,8)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s8;;;d11;;;;;s15;s16;s11s14;s12s14;s13s19;s20s21;s5;;s4d10;d9s10;s6s15s16;s17s18s24;s13;s7s10;s9s22;d13;s8;s1;s2;s3;s4;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s29;s29;s30;s31;s28;/rC:1.742,4.018,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;3.477,4.013,0;2.611,4.513,0;2.6052,2.5026,0;;.8674,-.4976,0;1.7348,1.0051,0;3.0709,-4.2833,0;3.7268,-3.5048,0;.2157,-4.0334,0;3.0502,-3.6136,0;1.7479,6.0131,0;3.4827,6.0081,0;1.7508,7.0182,0;3.4856,7.0132,0;2.0857,-4.1121,0;3.3862,-2.5454,0;1.7271,-3.1511,0;2.3829,-2.3726,0;4.9938,4.8858,0;1.4961,8.8648,0;.8674,1.5126,0;1.7348,0,0;2.6139,5.513,0;2.6197,7.5232,0;-.6527,-3.5375,0;2.6023,1.5026,0;.8674,-1.4976,0;.2205,-5.0334,0;-.8653,-.5012,0;1.3101,4.2699,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;3.242,-4.7531,0;4.2188,-3.594,0;3.5497,-3.6357,0;3.1576,-4.102,0;1.5764,5.5434,0;1.2557,6.1009,0;3.9754,6.093,0;3.6515,5.5374,0;1.2583,6.9318,0;1.5793,7.4879,0;3.6598,7.4818,0;3.9776,6.924,0;1.7663,-4.4968,0;3.7083,-2.163,0;1.4051,-2.7686,0;2.553,-1.9024,0;4.7445,5.3192,0;5.2432,4.4524,0;5.4272,5.1352,0;1.1127,8.5438,0;1.8794,9.1859,0;1.1751,9.2482,0;-.6551,-3.0376,0;-1.0845,-3.7896,0;3.0346,1.2513,0;.4344,-1.7476,0;2.9429,7.9046,0;

Duplicates DB06347_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06347_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06347_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06347_p7.sdf

Formula	C₂₄H₃₁FN₇O
MW	452.56
InChIKey	KSOVGRCOLZZTPF-BRFWSDINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	3.5708
PSA	100.61
MR	134.883
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.53384
PM7_Total_Energy_ev	-5422.5425
PM7_Electronic_Energy_ev	-51073.7714
PM7_Dipole_Debye	32.3539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.765
PM7_LUMO_Energy_ev	-4.018
PM7_COSMO_Area_square_ang	438.43
PM7_COSMO_Volue_cubic_ang	550.37
PM7_Electron_Affinity_ev	4.018
PM7_Ionization_Energy_ev	10.765
PM7_Energy_Gap_ev	6.747
PM7_Global_Hardness_ev	3.3735
PM7_Global_Softness_ev	0.29642804209278195
PM7_Chemical_Potential_ev	-7.3915
PM7_Electronigativity_ev	7.3915
PM7_Back_Donation_Energy_ev	-0.843375
PM7_Electrophilicity_ev	8.097565177115754
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R})-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	c1cc(cc(c1N2CC[NH+](CC2)C)C)Nc3ncc(c(n3)NC4C5C=CC(C5)C4C(=O)N)F
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(cc1C)Nc1ncc(c(n1)N[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)N)C2)F
InChI	1/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/p+1/fC24H31FN7O/h28-29,31H,26H2/q+1
InChI_3D	1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/p+1/t15-,16+,20+,21-/m1/s1
AuxInfo	1/1/N:23,24,11,12,2,1,17,18,15,16,3,14,4,5,19,20,7,8,6,21,22,13,9,10,33,29,25,30,31,26,28,27,32/E:(7,8)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s8;;;d11;;;;;s15;s16;s11s14;s12s14;s13s19;s20s21;s5;;s4d10;d9s10;s6s15s16;s17s18s24;s13;s7s10;s9s22;d13;s8;s1;s2;s3;s4;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s29;s29;s30;s31;s28;/rC:1.742,4.018,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;3.477,4.013,0;2.611,4.513,0;2.6052,2.5026,0;;.8674,-.4976,0;1.7348,1.0051,0;3.0709,-4.2833,0;3.7268,-3.5048,0;.2157,-4.0334,0;3.0502,-3.6136,0;1.7479,6.0131,0;3.4827,6.0081,0;1.7508,7.0182,0;3.4856,7.0132,0;2.0857,-4.1121,0;3.3862,-2.5454,0;1.7271,-3.1511,0;2.3829,-2.3726,0;4.9938,4.8858,0;1.4961,8.8648,0;.8674,1.5126,0;1.7348,0,0;2.6139,5.513,0;2.6197,7.5232,0;-.6527,-3.5375,0;2.6023,1.5026,0;.8674,-1.4976,0;.2205,-5.0334,0;-.8653,-.5012,0;1.3101,4.2699,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;3.242,-4.7531,0;4.2188,-3.594,0;3.5497,-3.6357,0;3.1576,-4.102,0;1.5764,5.5434,0;1.2557,6.1009,0;3.9754,6.093,0;3.6515,5.5374,0;1.2583,6.9318,0;1.5793,7.4879,0;3.6598,7.4818,0;3.9776,6.924,0;1.7663,-4.4968,0;3.7083,-2.163,0;1.4051,-2.7686,0;2.553,-1.9024,0;4.7445,5.3192,0;5.2432,4.4524,0;5.4272,5.1352,0;1.1127,8.5438,0;1.8794,9.1859,0;1.1751,9.2482,0;-.6551,-3.0376,0;-1.0845,-3.7896,0;3.0346,1.2513,0;.4344,-1.7476,0;2.9429,7.9046,0;
Duplicates	DB06347_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06347_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06347_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06347_p7.sdf