CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12401_p0 (10159)

Formula C₂₁H₂₃BrFNO₂

MW 420.32

InChIKey RKLNONIVDFXQRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.4726

PSA 40.54

MR 108.172

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.44971

PM7_Total_Energy_ev -4354.38671

PM7_Electronic_Energy_ev -33927.95667

PM7_Dipole_Debye 2.51305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 383.11

PM7_COSMO_Volue_cubic_ang 460.15

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.916261932162326

OPENEYE_Name 4-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one

SMILES c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Br)O)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Br

InChI 1/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

InChI_3D 1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

AuxInfo 1/0/N:20,19,1,2,3,4,7,8,5,6,14,15,21,16,17,9,10,12,11,13,18,26,25,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;s13;s19;s20;s16s17s21;d13;s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s24;/rC:.8631,7.5104,0;1.7306,6.0079,0;2.1081,-1.1661,0;.7779,-2.2801,0;1.7337,8.013,0;2.6012,6.5105,0;2.7535,-1.9368,0;1.4233,-3.0507,0;.866,6.5104,0;1.1236,-1.3417,0;2.6071,7.5156,0;2.4144,-2.883,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;-1.1236,-1.3417,0;3.4731,8.0156,0;3.0564,-3.6496,0;.4297,7.7598,0;1.7299,5.5079,0;2.2789,-.6962,0;.2853,-2.3657,0;1.7322,8.513,0;3.0334,6.2592,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates DB12401_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p0.sdf

Formula	C₂₁H₂₃BrFNO₂
MW	420.32
InChIKey	RKLNONIVDFXQRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.4726
PSA	40.54
MR	108.172
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.44971
PM7_Total_Energy_ev	-4354.38671
PM7_Electronic_Energy_ev	-33927.95667
PM7_Dipole_Debye	2.51305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	383.11
PM7_COSMO_Volue_cubic_ang	460.15
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.916261932162326
OPENEYE_Name	4-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one
SMILES	c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Br)O)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Br
InChI	1/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
InChI_3D	1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
AuxInfo	1/0/N:20,19,1,2,3,4,7,8,5,6,14,15,21,16,17,9,10,12,11,13,18,26,25,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;s13;s19;s20;s16s17s21;d13;s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s24;/rC:.8631,7.5104,0;1.7306,6.0079,0;2.1081,-1.1661,0;.7779,-2.2801,0;1.7337,8.013,0;2.6012,6.5105,0;2.7535,-1.9368,0;1.4233,-3.0507,0;.866,6.5104,0;1.1236,-1.3417,0;2.6071,7.5156,0;2.4144,-2.883,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;-1.1236,-1.3417,0;3.4731,8.0156,0;3.0564,-3.6496,0;.4297,7.7598,0;1.7299,5.5079,0;2.2789,-.6962,0;.2853,-2.3657,0;1.7322,8.513,0;3.0334,6.2592,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	DB12401_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p0.sdf