CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07936_p0 (7441)

Formula C₂₄H₃₀FN₇O

MW 451.55

InChIKey BACSZMCLZIDTIO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.8991

PSA 79.18

MR 130.419

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.73664

PM7_Total_Energy_ev -5415.96888

PM7_Electronic_Energy_ev -49084.97057

PM7_Dipole_Debye 6.25181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 457.82

PM7_COSMO_Volue_cubic_ang 554.9

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 3.196032062780269

OPENEYE_Name [(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[5-fluoro-4-(3-isopropyl-2-methyl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

SMILES c1cc(ccc1C(=O)N2CCC(C2)N(C)C)Nc3ncc(c(n3)c4cnc(n4C(C)C)C)F

Canonical_SMILES CN([C@H]1CCN(C1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)c1cnc(n1C(C)C)C)F)C

InChI 1/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/f/h28H

InChI_3D 1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1

AuxInfo 1/1/N:20,21,19,22,23,1,2,3,4,15,16,5,6,17,24,12,7,8,18,9,11,10,14,13,33,25,26,30,27,31,29,28,32/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s9;d6s10;;;s7;;s15;;s15s17;s12;;;;;s20s21;s6d12;s5d13;d10s13;s11s12s24;s14s16s17;s8s13;s18s22s23;d14;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;/rC:1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;.0566,-2.8329,0;2.611,4.513,0;2.6052,2.5026,0;;.8674,-.4976,0;.8674,-2.2476,0;1.3673,-3.7881,0;1.7348,1.0051,0;2.6139,5.513,0;5.0691,6.3411,0;4.3948,5.6027,0;3.5911,7.009,0;4.5722,7.2106,0;2.3935,-5.2057,0;3.5798,-2.2129,0;2.9392,-3.4737,0;6.2843,8.908,0;6.9806,7.322,0;2.6291,-2.523,0;.3657,-3.7854,0;.8674,1.5126,0;1.7348,0,0;1.6784,-2.8331,0;3.4813,6.0105,0;2.6023,1.5026,0;6.1746,7.914,0;1.7493,6.0155,0;-.8653,-.5012,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;-.4187,-2.6776,0;5.4752,6.6328,0;5.4014,5.9674,0;4.7979,5.3068,0;4.1435,5.1704,0;3.0911,7.0118,0;3.5419,7.5066,0;4.4206,7.687,0;1.9885,-5.4989,0;2.7985,-4.9125,0;2.6867,-5.6107,0;3.4248,-1.7375,0;3.7349,-2.6882,0;4.0552,-2.0578,0;3.4146,-3.3186,0;2.4639,-3.6287,0;3.0943,-3.949,0;5.7874,8.9628,0;6.7813,8.8531,0;6.3392,9.405,0;7.2766,7.725,0;6.6846,6.919,0;7.3835,7.026,0;2.4741,-2.0476,0;3.0346,1.2513,0;

Duplicates DB07936_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p0.sdf

Formula	C₂₄H₃₀FN₇O
MW	451.55
InChIKey	BACSZMCLZIDTIO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.8991
PSA	79.18
MR	130.419
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.73664
PM7_Total_Energy_ev	-5415.96888
PM7_Electronic_Energy_ev	-49084.97057
PM7_Dipole_Debye	6.25181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	457.82
PM7_COSMO_Volue_cubic_ang	554.9
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	3.196032062780269
OPENEYE_Name	[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[5-fluoro-4-(3-isopropyl-2-methyl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILES	c1cc(ccc1C(=O)N2CCC(C2)N(C)C)Nc3ncc(c(n3)c4cnc(n4C(C)C)C)F
Canonical_SMILES	CN([C@H]1CCN(C1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)c1cnc(n1C(C)C)C)F)C
InChI	1/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/f/h28H
InChI_3D	1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1
AuxInfo	1/1/N:20,21,19,22,23,1,2,3,4,15,16,5,6,17,24,12,7,8,18,9,11,10,14,13,33,25,26,30,27,31,29,28,32/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s9;d6s10;;;s7;;s15;;s15s17;s12;;;;;s20s21;s6d12;s5d13;d10s13;s11s12s24;s14s16s17;s8s13;s18s22s23;d14;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;/rC:1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;.0566,-2.8329,0;2.611,4.513,0;2.6052,2.5026,0;;.8674,-.4976,0;.8674,-2.2476,0;1.3673,-3.7881,0;1.7348,1.0051,0;2.6139,5.513,0;5.0691,6.3411,0;4.3948,5.6027,0;3.5911,7.009,0;4.5722,7.2106,0;2.3935,-5.2057,0;3.5798,-2.2129,0;2.9392,-3.4737,0;6.2843,8.908,0;6.9806,7.322,0;2.6291,-2.523,0;.3657,-3.7854,0;.8674,1.5126,0;1.7348,0,0;1.6784,-2.8331,0;3.4813,6.0105,0;2.6023,1.5026,0;6.1746,7.914,0;1.7493,6.0155,0;-.8653,-.5012,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4337,1.2538,0;-.4187,-2.6776,0;5.4752,6.6328,0;5.4014,5.9674,0;4.7979,5.3068,0;4.1435,5.1704,0;3.0911,7.0118,0;3.5419,7.5066,0;4.4206,7.687,0;1.9885,-5.4989,0;2.7985,-4.9125,0;2.6867,-5.6107,0;3.4248,-1.7375,0;3.7349,-2.6882,0;4.0552,-2.0578,0;3.4146,-3.3186,0;2.4639,-3.6287,0;3.0943,-3.949,0;5.7874,8.9628,0;6.7813,8.8531,0;6.3392,9.405,0;7.2766,7.725,0;6.6846,6.919,0;7.3835,7.026,0;2.4741,-2.0476,0;3.0346,1.2513,0;
Duplicates	DB07936_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p0.sdf