CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07936_p7 (7442)

Formula C₂₄H₃₂FN₇O

MW 453.56

InChIKey BACSZMCLZIDTIO-FYJGWMRSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 2.6962

PSA 83.28

MR 132.64

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 331.46502

PM7_Total_Energy_ev -5428.96182

PM7_Electronic_Energy_ev -48687.00977

PM7_Dipole_Debye 18.95257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.012

PM7_LUMO_Energy_ev -5.681

PM7_COSMO_Area_square_ang 472.85

PM7_COSMO_Volue_cubic_ang 560.24

PM7_Electron_Affinity_ev 5.681

PM7_Ionization_Energy_ev 13.012

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -9.3465

PM7_Electronigativity_ev 9.3465

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 11.91611816259719

OPENEYE_Name [(3~{S})-1-[4-[[5-fluoro-4-(3-isopropyl-2-methyl-imidazol-1-ium-4-yl)pyrimidin-2-yl]amino]benzoyl]pyrrolidin-3-yl]-dimethyl-ammonium

SMILES c1cc(ccc1C(=O)N2CCC(C2)[NH+](C)C)Nc3ncc(c(n3)c4c[nH+]c(n4C(C)C)C)F

Canonical_SMILES C[NH+]([C@H]1CCN(C1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)c1c[nH]c(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)/p+2/fC24H32FN7O/h26,28,30H/q+2

InChI_3D 1S/C24H31FN7O/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/h6-9,12-13,15,19,26H,10-11,14H2,1-5H3,(H,27,28,29)/p+1/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:65cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s31;/rC:2.3926,4.3911,0;4.1276,4.3861,0;2.3897,3.3859,0;4.1247,3.3809,0;0,1.0051,0;.0566,-2.0829,0;3.2616,4.8861,0;3.2558,2.8757,0;;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0381,0;1.7348,1.0051,0;3.2666,6.6361,0;1.3219,8.3484,0;2.2984,8.1336,0;1.4824,6.7344,0;.8173,7.4833,0;1.9537,-3.8481,0;3.6522,-2.4911,0;3.032,-.5897,0;-1.1006,6.8635,0;-1.0351,5.4508,0;3.3421,-1.5404,0;.3657,-3.0354,0;.8674,1.5126,0;1.7348,0,0;1.6784,-2.0831,0;2.402,7.1386,0;3.2529,1.8757,0;-.3615,6.1899,0;4.1341,7.1336,0;-.8653,-.5012,0;1.9607,4.643,0;4.561,4.6355,0;1.9553,3.1385,0;4.5577,3.1309,0;-.4337,1.2538,0;-.4187,-1.9276,0;.8662,8.5542,0;1.4793,8.823,0;2.3532,8.6306,0;2.7984,8.1321,0;1.73,6.3,0;1.076,6.443,0;.4143,7.7793,0;1.5487,-4.1413,0;2.3587,-3.5549,0;2.2469,-4.2532,0;4.1276,-2.336,0;3.1769,-2.6461,0;3.8073,-2.9664,0;2.5567,-.7447,0;3.5074,-.4346,0;2.877,-.1143,0;-.7638,7.233,0;-1.4374,6.4939,0;-1.4702,7.2003,0;-.6656,5.114,0;-1.4047,5.7876,0;-1.3719,5.0812,0;3.8175,-1.3853,0;3.6852,1.6245,0;.0711,-3.4395,0;.008,5.8531,0;

Duplicates DB07936_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p7.sdf

Formula	C₂₄H₃₂FN₇O
MW	453.56
InChIKey	BACSZMCLZIDTIO-FYJGWMRSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	2.6962
PSA	83.28
MR	132.64
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	331.46502
PM7_Total_Energy_ev	-5428.96182
PM7_Electronic_Energy_ev	-48687.00977
PM7_Dipole_Debye	18.95257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.012
PM7_LUMO_Energy_ev	-5.681
PM7_COSMO_Area_square_ang	472.85
PM7_COSMO_Volue_cubic_ang	560.24
PM7_Electron_Affinity_ev	5.681
PM7_Ionization_Energy_ev	13.012
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-9.3465
PM7_Electronigativity_ev	9.3465
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	11.91611816259719
OPENEYE_Name	[(3~{S})-1-[4-[[5-fluoro-4-(3-isopropyl-2-methyl-imidazol-1-ium-4-yl)pyrimidin-2-yl]amino]benzoyl]pyrrolidin-3-yl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(=O)N2CCC(C2)[NH+](C)C)Nc3ncc(c(n3)c4c[nH+]c(n4C(C)C)C)F
Canonical_SMILES	C[NH+]([C@H]1CCN(C1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)c1c[nH]c(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)/p+2/fC24H32FN7O/h26,28,30H/q+2
InChI_3D	1S/C24H31FN7O/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/h6-9,12-13,15,19,26H,10-11,14H2,1-5H3,(H,27,28,29)/p+1/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:65cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s31;/rC:2.3926,4.3911,0;4.1276,4.3861,0;2.3897,3.3859,0;4.1247,3.3809,0;0,1.0051,0;.0566,-2.0829,0;3.2616,4.8861,0;3.2558,2.8757,0;;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0381,0;1.7348,1.0051,0;3.2666,6.6361,0;1.3219,8.3484,0;2.2984,8.1336,0;1.4824,6.7344,0;.8173,7.4833,0;1.9537,-3.8481,0;3.6522,-2.4911,0;3.032,-.5897,0;-1.1006,6.8635,0;-1.0351,5.4508,0;3.3421,-1.5404,0;.3657,-3.0354,0;.8674,1.5126,0;1.7348,0,0;1.6784,-2.0831,0;2.402,7.1386,0;3.2529,1.8757,0;-.3615,6.1899,0;4.1341,7.1336,0;-.8653,-.5012,0;1.9607,4.643,0;4.561,4.6355,0;1.9553,3.1385,0;4.5577,3.1309,0;-.4337,1.2538,0;-.4187,-1.9276,0;.8662,8.5542,0;1.4793,8.823,0;2.3532,8.6306,0;2.7984,8.1321,0;1.73,6.3,0;1.076,6.443,0;.4143,7.7793,0;1.5487,-4.1413,0;2.3587,-3.5549,0;2.2469,-4.2532,0;4.1276,-2.336,0;3.1769,-2.6461,0;3.8073,-2.9664,0;2.5567,-.7447,0;3.5074,-.4346,0;2.877,-.1143,0;-.7638,7.233,0;-1.4374,6.4939,0;-1.4702,7.2003,0;-.6656,5.114,0;-1.4047,5.7876,0;-1.3719,5.0812,0;3.8175,-1.3853,0;3.6852,1.6245,0;.0711,-3.4395,0;.008,5.8531,0;
Duplicates	DB07936_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07936_p7.sdf