CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16351_p0 (13016)

Formula C₂₂H₂₈FNO₃

MW 373.47

InChIKey HXTGXYRHXAGCFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.7689

PSA 41.93

MR 108.345

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.14905

PM7_Total_Energy_ev -4617.04706

PM7_Electronic_Energy_ev -36406.36916

PM7_Dipole_Debye 5.65456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 406.24

PM7_COSMO_Volue_cubic_ang 468.48

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.2650925238600212

OPENEYE_Name (~{R})-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidyl]methanol

SMILES c1cc(c(c(c1)OC)OC)C(C2CCN(CC2)CCc3ccc(cc3)F)O

Canonical_SMILES COc1cccc(c1OC)[C@@H](C1CCN(CC1)CCc1ccc(cc1)F)O

InChI 1/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3

InChI_3D 1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1

AuxInfo 1/0/N:18,19,1,2,5,3,4,6,7,20,13,14,21,15,16,8,17,12,9,10,22,11,27,23,24,25,26/E:(6,7)(8,9)(11,12)(14,15)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;;s13;s14;s13s14;;;s8;s20;s9s17;s15s16s21;s22;s10s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;/rC:3.8788,-3.2735,0;3.2367,-2.5068,0;-.8675,5.5079,0;.8675,5.5079,0;3.5414,-4.2149,0;-.8675,6.5131,0;.8675,6.5131,0;0,5.0104,0;2.2472,-2.6833,0;2.5518,-4.3914,0;1.8997,-3.6265,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2305,-5.5112,0;.2709,-3.0373,0;0,4.0104,0;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;1.8902,-.6996,0;2.2144,-5.3327,0;.9152,-3.8021,0;0,8.0208,0;4.3711,-3.1857,0;3.4075,-2.0369,0;-1.3002,5.2573,0;1.3001,5.2573,0;3.8641,-4.5968,0;-1.3012,6.7618,0;1.3012,6.7618,0;-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;-.321,-.3833,0;1.1413,-5.0193,0;1.3198,-6.0032,0;.7385,-5.6005,0;.6533,-2.7152,0;-.1115,-3.3595,0;-.0512,-2.655,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;2.3599,-.8711,0;

Duplicates DB16351_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p0.sdf

Formula	C₂₂H₂₈FNO₃
MW	373.47
InChIKey	HXTGXYRHXAGCFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.7689
PSA	41.93
MR	108.345
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.14905
PM7_Total_Energy_ev	-4617.04706
PM7_Electronic_Energy_ev	-36406.36916
PM7_Dipole_Debye	5.65456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	406.24
PM7_COSMO_Volue_cubic_ang	468.48
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.2650925238600212
OPENEYE_Name	(~{R})-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidyl]methanol
SMILES	c1cc(c(c(c1)OC)OC)C(C2CCN(CC2)CCc3ccc(cc3)F)O
Canonical_SMILES	COc1cccc(c1OC)[C@@H](C1CCN(CC1)CCc1ccc(cc1)F)O
InChI	1/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
InChI_3D	1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
AuxInfo	1/0/N:18,19,1,2,5,3,4,6,7,20,13,14,21,15,16,8,17,12,9,10,22,11,27,23,24,25,26/E:(6,7)(8,9)(11,12)(14,15)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;;s13;s14;s13s14;;;s8;s20;s9s17;s15s16s21;s22;s10s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;/rC:3.8788,-3.2735,0;3.2367,-2.5068,0;-.8675,5.5079,0;.8675,5.5079,0;3.5414,-4.2149,0;-.8675,6.5131,0;.8675,6.5131,0;0,5.0104,0;2.2472,-2.6833,0;2.5518,-4.3914,0;1.8997,-3.6265,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2305,-5.5112,0;.2709,-3.0373,0;0,4.0104,0;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;1.8902,-.6996,0;2.2144,-5.3327,0;.9152,-3.8021,0;0,8.0208,0;4.3711,-3.1857,0;3.4075,-2.0369,0;-1.3002,5.2573,0;1.3001,5.2573,0;3.8641,-4.5968,0;-1.3012,6.7618,0;1.3012,6.7618,0;-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;-.321,-.3833,0;1.1413,-5.0193,0;1.3198,-6.0032,0;.7385,-5.6005,0;.6533,-2.7152,0;-.1115,-3.3595,0;-.0512,-2.655,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;2.3599,-.8711,0;
Duplicates	DB16351_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p0.sdf