CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02016_p7 (2268)

Formula C₂₃H₂₈BrFNO₂

MW 449.38

InChIKey CMYCCJYVZIMDFU-UXIMCNGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.87

logP 4.4591

PSA 30.74

MR 117.409

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.08636

PM7_Total_Energy_ev -4660.32238

PM7_Electronic_Energy_ev -35290.85361

PM7_Dipole_Debye 49.48543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.648

PM7_LUMO_Energy_ev -4.2

PM7_COSMO_Area_square_ang 459.13

PM7_COSMO_Volue_cubic_ang 511.95

PM7_Electron_Affinity_ev 4.2

PM7_Ionization_Energy_ev 10.648

PM7_Energy_Gap_ev 6.448

PM7_Global_Hardness_ev 3.224

PM7_Global_Softness_ev 0.31017369727047145

PM7_Chemical_Potential_ev -7.424

PM7_Electronigativity_ev 7.424

PM7_Back_Donation_Energy_ev -0.806

PM7_Electrophilicity_ev 8.547732009925559

OPENEYE_Name (~{R})-allyl-[6-[4-(4-bromobenzoyl)-3-fluoro-phenoxy]hexyl]-methyl-ammonium

SMILES c1cc(cc(c1C(=O)c2ccc(cc2)Br)F)OCCCCCC[NH+](C)CC=C

Canonical_SMILES C=CC[N@@H+](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/p+1/fC23H28BrFNO2/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+OOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-.7761,-6.1341,0;-.2774,-7.0008,0;-1.735,2.0001,0;2.7226,-7.0052,0;.7226,-7.0023,0;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;-1.2761,-6.1334,0;-.5255,-5.7014,0;-.528,-7.4335,0;2.7234,-6.5052,0;2.7219,-7.5052,0;3.2226,-7.0059,0;.7234,-6.5023,0;.7219,-7.5023,0;1.227,-4.003,0;2.227,-4.0045,0;2.2284,-3.0045,0;1.2284,-3.003,0;1.2255,-5.003,0;2.2255,-5.0045,0;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;1.7219,-7.5037,0;

Duplicates DB02016_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p7.sdf

Formula	C₂₃H₂₈BrFNO₂
MW	449.38
InChIKey	CMYCCJYVZIMDFU-UXIMCNGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.87
logP	4.4591
PSA	30.74
MR	117.409
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.08636
PM7_Total_Energy_ev	-4660.32238
PM7_Electronic_Energy_ev	-35290.85361
PM7_Dipole_Debye	49.48543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.648
PM7_LUMO_Energy_ev	-4.2
PM7_COSMO_Area_square_ang	459.13
PM7_COSMO_Volue_cubic_ang	511.95
PM7_Electron_Affinity_ev	4.2
PM7_Ionization_Energy_ev	10.648
PM7_Energy_Gap_ev	6.448
PM7_Global_Hardness_ev	3.224
PM7_Global_Softness_ev	0.31017369727047145
PM7_Chemical_Potential_ev	-7.424
PM7_Electronigativity_ev	7.424
PM7_Back_Donation_Energy_ev	-0.806
PM7_Electrophilicity_ev	8.547732009925559
OPENEYE_Name	(~{R})-allyl-[6-[4-(4-bromobenzoyl)-3-fluoro-phenoxy]hexyl]-methyl-ammonium
SMILES	c1cc(cc(c1C(=O)c2ccc(cc2)Br)F)OCCCCCC[NH+](C)CC=C
Canonical_SMILES	C=CC[N@@H+](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/p+1/fC23H28BrFNO2/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+OOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-.7761,-6.1341,0;-.2774,-7.0008,0;-1.735,2.0001,0;2.7226,-7.0052,0;.7226,-7.0023,0;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;-1.2761,-6.1334,0;-.5255,-5.7014,0;-.528,-7.4335,0;2.7234,-6.5052,0;2.7219,-7.5052,0;3.2226,-7.0059,0;.7234,-6.5023,0;.7219,-7.5023,0;1.227,-4.003,0;2.227,-4.0045,0;2.2284,-3.0045,0;1.2284,-3.003,0;1.2255,-5.003,0;2.2255,-5.0045,0;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;1.7219,-7.5037,0;
Duplicates	DB02016_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02016_p7.sdf