CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02016_p0 (2267)

Formula C₂₃H₂₇BrFNO₂

MW 448.38

InChIKey CMYCCJYVZIMDFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.87

logP 5.8762

PSA 29.54

MR 116.152

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.23921

PM7_Total_Energy_ev -4653.17238

PM7_Electronic_Energy_ev -34896.02466

PM7_Dipole_Debye 6.49012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 458.21

PM7_COSMO_Volue_cubic_ang 509.3

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.992986451974586

OPENEYE_Name [4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone

SMILES c1cc(cc(c1C(=O)c2ccc(cc2)Br)F)OCCCCCCN(C)CC=C

Canonical_SMILES C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C

InChI 1/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

InChI_3D 1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

AuxInfo 1/0/N:13,16,14,18,19,20,21,2,3,5,6,4,1,17,22,23,7,8,12,10,9,11,15,28,27,24,25,26/E:(8,9)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;d13;s8s9;;s14;;s18;s18;s19;s20;s21;s16s17s22;d15;s10s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-.8675,.4975,0;-4.114,1.6206,0;-3.2421,.1207,0;;-4.9831,1.1155,0;-4.1111,-.3845,0;.8675,1.5027,0;-3.248,1.1207,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.986,.1103,0;-.8762,-7.5,0;-.0109,-8.0012,0;-1.735,2.0001,0;2.5879,-7.505,0;.8559,-7.5025,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7255,-5.0038,0;1.7299,-2.0038,0;1.7241,-6.0037,0;1.7313,-1.0038,0;1.7226,-7.0037,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-5.8506,-.3922,0;-1.3001,.2469,0;-4.1148,2.1206,0;-2.808,-.1274,0;0,-.5,0;-5.4161,1.3655,0;-4.1082,-.8845,0;1.3012,1.7514,0;-1.3095,-7.7493,0;-.8754,-7,0;-.0116,-8.5012,0;2.8386,-7.0724,0;2.3373,-7.9377,0;3.0206,-7.7556,0;.6065,-7.0691,0;1.1053,-7.9359,0;2.227,-4.0045,0;1.227,-4.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2255,-5.0045,0;1.2255,-5.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2241,-6.0045,0;1.2241,-6.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;

Duplicates DB02016_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p0.sdf

Formula	C₂₃H₂₇BrFNO₂
MW	448.38
InChIKey	CMYCCJYVZIMDFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.87
logP	5.8762
PSA	29.54
MR	116.152
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.23921
PM7_Total_Energy_ev	-4653.17238
PM7_Electronic_Energy_ev	-34896.02466
PM7_Dipole_Debye	6.49012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	458.21
PM7_COSMO_Volue_cubic_ang	509.3
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.992986451974586
OPENEYE_Name	[4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone
SMILES	c1cc(cc(c1C(=O)c2ccc(cc2)Br)F)OCCCCCCN(C)CC=C
Canonical_SMILES	C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C
InChI	1/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChI_3D	1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
AuxInfo	1/0/N:13,16,14,18,19,20,21,2,3,5,6,4,1,17,22,23,7,8,12,10,9,11,15,28,27,24,25,26/E:(8,9)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;d13;s8s9;;s14;;s18;s18;s19;s20;s21;s16s17s22;d15;s10s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-.8675,.4975,0;-4.114,1.6206,0;-3.2421,.1207,0;;-4.9831,1.1155,0;-4.1111,-.3845,0;.8675,1.5027,0;-3.248,1.1207,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.986,.1103,0;-.8762,-7.5,0;-.0109,-8.0012,0;-1.735,2.0001,0;2.5879,-7.505,0;.8559,-7.5025,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7255,-5.0038,0;1.7299,-2.0038,0;1.7241,-6.0037,0;1.7313,-1.0038,0;1.7226,-7.0037,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-5.8506,-.3922,0;-1.3001,.2469,0;-4.1148,2.1206,0;-2.808,-.1274,0;0,-.5,0;-5.4161,1.3655,0;-4.1082,-.8845,0;1.3012,1.7514,0;-1.3095,-7.7493,0;-.8754,-7,0;-.0116,-8.5012,0;2.8386,-7.0724,0;2.3373,-7.9377,0;3.0206,-7.7556,0;.6065,-7.0691,0;1.1053,-7.9359,0;2.227,-4.0045,0;1.227,-4.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2255,-5.0045,0;1.2255,-5.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2241,-6.0045,0;1.2241,-6.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;
Duplicates	DB02016_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p0.sdf