CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15167_p7 (12278)

Formula C₂₀H₃₀FN₂O₃

MW 365.47

InChIKey OABRYNHZQBZDMG-HRDUZNAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.5291

PSA 52

MR 105.888

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.17016

PM7_Total_Energy_ev -4578.43834

PM7_Electronic_Energy_ev -36989.70502

PM7_Dipole_Debye 16.66348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.44

PM7_LUMO_Energy_ev -3.537

PM7_COSMO_Area_square_ang 406.19

PM7_COSMO_Volue_cubic_ang 467.52

PM7_Electron_Affinity_ev 3.537

PM7_Ionization_Energy_ev 11.44

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -7.4885

PM7_Electronigativity_ev 7.4885

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 7.095739877261799

OPENEYE_Name ~{N}-[[(1~{S},2~{S})-1-allylpyrrolidin-1-ium-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxy-benzamide

SMILES c1c(c(c(cc1CCCF)OC)OC)C(=O)NCC2CCC[NH+]2CC=C

Canonical_SMILES FCCCc1cc(OC)c(c(c1)C(=O)NC[C@@H]1CCC[N@H+]1CC=C)OC

InChI 1/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/p+1/fC20H30FN2O3/h22-23H/q+1

InChI_3D 1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/p+1/t16-/m0/s1

AuxInfo 1/1/N:7,14,15,8,19,10,16,11,20,17,12,1,2,18,4,13,3,5,6,9,26,22,21,23,24,25/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;d7;s3;;s10;s10;s11;;;s4;s8;s13;s16;s19;s12s13s17;s9s18;d9;s5s14;s6s15;s20;s1;s2;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:3.3118,4.4168,0;4.8127,5.2871,0;3.8161,3.5472,0;3.8127,5.2823,0;5.317,4.4175,0;4.8212,3.5432,0;-2.3214,3.3722,0;-1.3437,3.5823,0;3.3151,2.6817,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.8128,5.2908,0;6.3228,2.68,0;3.3111,6.1474,0;-.673,2.8406,0;1.8142,1.8173,0;2.8095,7.0125,0;2.3078,7.8776,0;.5008,1.5426,0;2.3151,2.6828,0;3.8142,1.8152,0;6.317,4.4224,0;5.3228,2.6781,0;1.8062,8.7427,0;2.8118,4.4166,0;5.0613,5.721,0;-2.6568,3.7431,0;-2.4749,2.8964,0;-1.1903,4.0581,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.3786,5.5387,0;7.247,5.0429,0;7.0607,5.725,0;6.3219,3.18,0;6.3238,2.18,0;6.8228,2.6809,0;3.7436,6.3982,0;2.8785,5.8966,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.247,1.5668,0;1.3815,2.0678,0;3.242,7.2633,0;2.3769,6.7617,0;1.8753,7.6268,0;2.7404,8.1284,0;2.0656,3.1161,0;.835,1.9145,0;

Duplicates DB15167_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15167_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15167_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15167_p7.sdf

Formula	C₂₀H₃₀FN₂O₃
MW	365.47
InChIKey	OABRYNHZQBZDMG-HRDUZNAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.5291
PSA	52
MR	105.888
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.17016
PM7_Total_Energy_ev	-4578.43834
PM7_Electronic_Energy_ev	-36989.70502
PM7_Dipole_Debye	16.66348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.44
PM7_LUMO_Energy_ev	-3.537
PM7_COSMO_Area_square_ang	406.19
PM7_COSMO_Volue_cubic_ang	467.52
PM7_Electron_Affinity_ev	3.537
PM7_Ionization_Energy_ev	11.44
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-7.4885
PM7_Electronigativity_ev	7.4885
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	7.095739877261799
OPENEYE_Name	~{N}-[[(1~{S},2~{S})-1-allylpyrrolidin-1-ium-2-yl]methyl]-5-(3-fluoropropyl)-2,3-dimethoxy-benzamide
SMILES	c1c(c(c(cc1CCCF)OC)OC)C(=O)NCC2CCC[NH+]2CC=C
Canonical_SMILES	FCCCc1cc(OC)c(c(c1)C(=O)NC[C@@H]1CCC[N@H+]1CC=C)OC
InChI	1/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/p+1/fC20H30FN2O3/h22-23H/q+1
InChI_3D	1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/p+1/t16-/m0/s1
AuxInfo	1/1/N:7,14,15,8,19,10,16,11,20,17,12,1,2,18,4,13,3,5,6,9,26,22,21,23,24,25/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;d7;s3;;s10;s10;s11;;;s4;s8;s13;s16;s19;s12s13s17;s9s18;d9;s5s14;s6s15;s20;s1;s2;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:3.3118,4.4168,0;4.8127,5.2871,0;3.8161,3.5472,0;3.8127,5.2823,0;5.317,4.4175,0;4.8212,3.5432,0;-2.3214,3.3722,0;-1.3437,3.5823,0;3.3151,2.6817,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.8128,5.2908,0;6.3228,2.68,0;3.3111,6.1474,0;-.673,2.8406,0;1.8142,1.8173,0;2.8095,7.0125,0;2.3078,7.8776,0;.5008,1.5426,0;2.3151,2.6828,0;3.8142,1.8152,0;6.317,4.4224,0;5.3228,2.6781,0;1.8062,8.7427,0;2.8118,4.4166,0;5.0613,5.721,0;-2.6568,3.7431,0;-2.4749,2.8964,0;-1.1903,4.0581,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.3786,5.5387,0;7.247,5.0429,0;7.0607,5.725,0;6.3219,3.18,0;6.3238,2.18,0;6.8228,2.6809,0;3.7436,6.3982,0;2.8785,5.8966,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.247,1.5668,0;1.3815,2.0678,0;3.242,7.2633,0;2.3769,6.7617,0;1.8753,7.6268,0;2.7404,8.1284,0;2.0656,3.1161,0;.835,1.9145,0;
Duplicates	DB15167_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15167_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15167_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15167_p7.sdf