CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02139_p7 (2399)

Formula C₂₂H₂₄BrFN₃O

MW 445.36

InChIKey YDWPQZUWZDRRSE-ONWLBIKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 3.7776

PSA 31.49

MR 117.436

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.42161

PM7_Total_Energy_ev -4558.54038

PM7_Electronic_Energy_ev -34806.21752

PM7_Dipole_Debye 43.25131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.254

PM7_LUMO_Energy_ev -4.27

PM7_COSMO_Area_square_ang 445.25

PM7_COSMO_Volue_cubic_ang 491.64

PM7_Electron_Affinity_ev 4.27

PM7_Ionization_Energy_ev 10.254

PM7_Energy_Gap_ev 5.984

PM7_Global_Hardness_ev 2.992

PM7_Global_Softness_ev 0.3342245989304813

PM7_Chemical_Potential_ev -7.262

PM7_Electronigativity_ev 7.262

PM7_Back_Donation_Energy_ev -0.748

PM7_Electrophilicity_ev 8.812941844919786

OPENEYE_Name (~{R})-allyl-[(~{E})-4-[3-(4-bromophenyl)-5-fluoro-1-methyl-indazol-6-yl]oxybut-2-enyl]-methyl-ammonium

SMILES c1cc(ccc1c2c3cc(c(cc3n(n2)C)OCC=CC[NH+](C)CC=C)F)Br

Canonical_SMILES C=CC[N@H+](C/C=C/COc1cc2n(C)nc(c2cc1F)c1ccc(cc1)Br)C

InChI 1/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/p+1/fC22H24BrFN3O/h26H/q+1

InChI_3D 1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/p+1/b6-5+

AuxInfo 1/1/N:14,19,18,15,16,17,1,2,3,4,20,21,22,5,6,8,12,7,11,9,10,13,28,27,23,25,24,26/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNN+OFBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s5d10;s3d4;s7s8;;d14;;w16;;;s15;s16;s17;d13;s9s18s23;s19s20s21;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;;3.6239,-3.1757,0;2.6938,-.3126,0;-6.9194,-2.0144,0;-6.9224,-1.0144,0;-3.4641,.9957,0;-2.5966,.4982,0;3.0028,2.2678,0;-5.6957,.8552,0;-6.0578,-.5118,0;-4.3287,.4932,0;-1.732,1.0008,0;3.2858,.5022,0;2.6938,1.3168,0;-5.1932,-.0093,0;-.8675,1.5033,0;-.8653,-.5012,0;3.9329,-4.1268,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5273,0;2.3063,-3.3314,0;.8677,-.9979,0;.868,2.0137,0;-7.3517,-2.2656,0;-6.4857,-2.2631,0;-7.3561,-.7656,0;-3.4655,1.4957,0;-2.5952,-.0018,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-6.128,.604,0;-5.2635,1.1065,0;-5.947,1.2875,0;-5.8065,-.9441,0;-6.309,-.0796,0;-4.0774,.0609,0;-4.5799,.9255,0;-1.9833,1.433,0;-1.4808,.5685,0;-4.942,-.4416,0;

Duplicates DB02139_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p7.sdf

Formula	C₂₂H₂₄BrFN₃O
MW	445.36
InChIKey	YDWPQZUWZDRRSE-ONWLBIKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	3.7776
PSA	31.49
MR	117.436
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.42161
PM7_Total_Energy_ev	-4558.54038
PM7_Electronic_Energy_ev	-34806.21752
PM7_Dipole_Debye	43.25131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.254
PM7_LUMO_Energy_ev	-4.27
PM7_COSMO_Area_square_ang	445.25
PM7_COSMO_Volue_cubic_ang	491.64
PM7_Electron_Affinity_ev	4.27
PM7_Ionization_Energy_ev	10.254
PM7_Energy_Gap_ev	5.984
PM7_Global_Hardness_ev	2.992
PM7_Global_Softness_ev	0.3342245989304813
PM7_Chemical_Potential_ev	-7.262
PM7_Electronigativity_ev	7.262
PM7_Back_Donation_Energy_ev	-0.748
PM7_Electrophilicity_ev	8.812941844919786
OPENEYE_Name	(~{R})-allyl-[(~{E})-4-[3-(4-bromophenyl)-5-fluoro-1-methyl-indazol-6-yl]oxybut-2-enyl]-methyl-ammonium
SMILES	c1cc(ccc1c2c3cc(c(cc3n(n2)C)OCC=CC[NH+](C)CC=C)F)Br
Canonical_SMILES	C=CC[N@H+](C/C=C/COc1cc2n(C)nc(c2cc1F)c1ccc(cc1)Br)C
InChI	1/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/p+1/fC22H24BrFN3O/h26H/q+1
InChI_3D	1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/p+1/b6-5+
AuxInfo	1/1/N:14,19,18,15,16,17,1,2,3,4,20,21,22,5,6,8,12,7,11,9,10,13,28,27,23,25,24,26/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNN+OFBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s5d10;s3d4;s7s8;;d14;;w16;;;s15;s16;s17;d13;s9s18s23;s19s20s21;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;;3.6239,-3.1757,0;2.6938,-.3126,0;-6.9194,-2.0144,0;-6.9224,-1.0144,0;-3.4641,.9957,0;-2.5966,.4982,0;3.0028,2.2678,0;-5.6957,.8552,0;-6.0578,-.5118,0;-4.3287,.4932,0;-1.732,1.0008,0;3.2858,.5022,0;2.6938,1.3168,0;-5.1932,-.0093,0;-.8675,1.5033,0;-.8653,-.5012,0;3.9329,-4.1268,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5273,0;2.3063,-3.3314,0;.8677,-.9979,0;.868,2.0137,0;-7.3517,-2.2656,0;-6.4857,-2.2631,0;-7.3561,-.7656,0;-3.4655,1.4957,0;-2.5952,-.0018,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-6.128,.604,0;-5.2635,1.1065,0;-5.947,1.2875,0;-5.8065,-.9441,0;-6.309,-.0796,0;-4.0774,.0609,0;-4.5799,.9255,0;-1.9833,1.433,0;-1.4808,.5685,0;-4.942,-.4416,0;
Duplicates	DB02139_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p7.sdf