CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16351_p7 (13017)

Formula C₂₂H₂₉FNO₃

MW 374.48

InChIKey HXTGXYRHXAGCFP-XFDRHUKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.9831

PSA 43.13

MR 109.308

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.58415

PM7_Total_Energy_ev -4624.64958

PM7_Electronic_Energy_ev -36955.90204

PM7_Dipole_Debye 1.87589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.112

PM7_LUMO_Energy_ev -3.501

PM7_COSMO_Area_square_ang 404.82

PM7_COSMO_Volue_cubic_ang 468.04

PM7_Electron_Affinity_ev 3.501

PM7_Ionization_Energy_ev 11.112

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -7.3065

PM7_Electronigativity_ev 7.3065

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 7.014182400473

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

SMILES c1cc(c(c(c1)OC)OC)C(C2CC[NH+](CC2)CCc3ccc(cc3)F)O

Canonical_SMILES COc1cccc(c1OC)[C@@H]([C@@H]1CC[N@H+](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/p+1/fC22H29FNO3/h24H/q+1

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/p+1/t21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.8788,-3.2735,0;3.2367,-2.5068,0;-3.4001,4.6999,0;-2.0732,5.8177,0;3.5414,-4.2149,0;-4.0477,5.4686,0;-2.7208,6.5865,0;-2.4161,4.8783,0;2.2472,-2.6833,0;2.5518,-4.3914,0;1.8997,-3.6265,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2305,-5.5112,0;.2709,-3.0373,0;-1.7718,4.1135,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;1.8902,-.6996,0;2.2144,-5.3327,0;.9152,-3.8021,0;-4.3557,7.1806,0;4.3711,-3.1857,0;3.4075,-2.0369,0;-3.5695,4.2294,0;-1.5808,5.9048,0;3.8641,-4.5968,0;-4.5397,5.3794,0;-2.5494,7.0562,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;2.3599,-.8711,0;.3221,2.3928,0;

Duplicates DB16351_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p7.sdf

Formula	C₂₂H₂₉FNO₃
MW	374.48
InChIKey	HXTGXYRHXAGCFP-XFDRHUKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.9831
PSA	43.13
MR	109.308
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.58415
PM7_Total_Energy_ev	-4624.64958
PM7_Electronic_Energy_ev	-36955.90204
PM7_Dipole_Debye	1.87589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.112
PM7_LUMO_Energy_ev	-3.501
PM7_COSMO_Area_square_ang	404.82
PM7_COSMO_Volue_cubic_ang	468.04
PM7_Electron_Affinity_ev	3.501
PM7_Ionization_Energy_ev	11.112
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-7.3065
PM7_Electronigativity_ev	7.3065
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	7.014182400473
OPENEYE_Name	(~{R})-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-1-ium-4-yl]methanol
SMILES	c1cc(c(c(c1)OC)OC)C(C2CC[NH+](CC2)CCc3ccc(cc3)F)O
Canonical_SMILES	COc1cccc(c1OC)[C@@H]([C@@H]1CC[N@H+](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/p+1/fC22H29FNO3/h24H/q+1
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/p+1/t21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.8788,-3.2735,0;3.2367,-2.5068,0;-3.4001,4.6999,0;-2.0732,5.8177,0;3.5414,-4.2149,0;-4.0477,5.4686,0;-2.7208,6.5865,0;-2.4161,4.8783,0;2.2472,-2.6833,0;2.5518,-4.3914,0;1.8997,-3.6265,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2305,-5.5112,0;.2709,-3.0373,0;-1.7718,4.1135,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;1.8902,-.6996,0;2.2144,-5.3327,0;.9152,-3.8021,0;-4.3557,7.1806,0;4.3711,-3.1857,0;3.4075,-2.0369,0;-3.5695,4.2294,0;-1.5808,5.9048,0;3.8641,-4.5968,0;-4.5397,5.3794,0;-2.5494,7.0562,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;2.3599,-.8711,0;.3221,2.3928,0;
Duplicates	DB16351_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16351_p7.sdf