CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02139_p0 (2398)

Formula C₂₂H₂₃BrFN₃O

MW 444.35

InChIKey YDWPQZUWZDRRSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 5.1947

PSA 30.29

MR 116.178

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.08988

PM7_Total_Energy_ev -4551.43319

PM7_Electronic_Energy_ev -34392.34656

PM7_Dipole_Debye 5.64772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 443.92

PM7_COSMO_Volue_cubic_ang 487.44

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.888124873225152

OPENEYE_Name (~{E})-~{N}-allyl-4-[3-(4-bromophenyl)-5-fluoro-1-methyl-indazol-6-yl]oxy-~{N}-methyl-but-2-en-1-amine

SMILES c1cc(ccc1c2c3cc(c(cc3n(n2)C)OCC=CCN(C)CC=C)F)Br

Canonical_SMILES C=CCN(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

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/b6-5+

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOFBrHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7437,5.0007,0;-1.7408,4.0007,0;-3.4641,.9957,0;-2.5966,.4982,0;3.0028,2.2678,0;-4.3374,3.4932,0;-2.6053,3.4982,0;-3.467,1.9957,0;-1.732,1.0008,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4699,2.9957,0;-.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;-1.3114,5.252,0;-2.1774,5.2495,0;-1.307,3.752,0;-3.8964,.7445,0;-2.5952,-.0018,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-4.5861,3.0594,0;-4.0886,3.9269,0;-4.7711,3.7419,0;-2.8566,3.9305,0;-2.3541,3.0659,0;-2.967,1.9972,0;-3.967,1.9943,0;-1.9833,1.433,0;-1.4808,.5685,0;

Duplicates DB02139_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p0.sdf

Formula	C₂₂H₂₃BrFN₃O
MW	444.35
InChIKey	YDWPQZUWZDRRSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	5.1947
PSA	30.29
MR	116.178
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.08988
PM7_Total_Energy_ev	-4551.43319
PM7_Electronic_Energy_ev	-34392.34656
PM7_Dipole_Debye	5.64772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	443.92
PM7_COSMO_Volue_cubic_ang	487.44
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.888124873225152
OPENEYE_Name	(~{E})-~{N}-allyl-4-[3-(4-bromophenyl)-5-fluoro-1-methyl-indazol-6-yl]oxy-~{N}-methyl-but-2-en-1-amine
SMILES	c1cc(ccc1c2c3cc(c(cc3n(n2)C)OCC=CCN(C)CC=C)F)Br
Canonical_SMILES	C=CCN(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
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/b6-5+
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOFBrHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7437,5.0007,0;-1.7408,4.0007,0;-3.4641,.9957,0;-2.5966,.4982,0;3.0028,2.2678,0;-4.3374,3.4932,0;-2.6053,3.4982,0;-3.467,1.9957,0;-1.732,1.0008,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4699,2.9957,0;-.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;-1.3114,5.252,0;-2.1774,5.2495,0;-1.307,3.752,0;-3.8964,.7445,0;-2.5952,-.0018,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-4.5861,3.0594,0;-4.0886,3.9269,0;-4.7711,3.7419,0;-2.8566,3.9305,0;-2.3541,3.0659,0;-2.967,1.9972,0;-3.967,1.9943,0;-1.9833,1.433,0;-1.4808,.5685,0;
Duplicates	DB02139_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02139_p0.sdf