CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00715_p7 (795)

Formula C₁₉H₂₁FNO₃

MW 330.38

InChIKey AHOUBRCZNHFOSL-HXULSWTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.8695

PSA 44.3

MR 93.0424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.01168

PM7_Total_Energy_ev -4146.99054

PM7_Electronic_Energy_ev -30922.51596

PM7_Dipole_Debye 19.20843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.738

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 338.02

PM7_COSMO_Volue_cubic_ang 390.61

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 10.738

PM7_Energy_Gap_ev 6.977

PM7_Global_Hardness_ev 3.4885

PM7_Global_Softness_ev 0.28665615594094884

PM7_Chemical_Potential_ev -7.2495

PM7_Electronigativity_ev 7.2495

PM7_Back_Donation_Energy_ev -0.872125

PM7_Electrophilicity_ev 7.532643005589795

OPENEYE_Name (3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-ium

SMILES c1cc(ccc1C2CC[NH2+]CC2COc3ccc4c(c3)OCO4)F

Canonical_SMILES Fc1ccc(cc1)[C@@H]1CC[NH2+]C[C@H]1COc1ccc2c(c1)OCO2

InChI 1/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/fC19H21FNO3/h21H/q+1

InChI_3D 1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1

AuxInfo 1/1/N:1,2,5,6,4,3,13,14,7,15,19,16,8,18,12,11,17,9,10,24,20,23,21,22/E:(1,2)(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;s13;;;s8s13;s15s17;s18;s14s15;s9s16;s10s16;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;5.2586,3.03,0;4.9096,2.0869,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;3.2777,2.6798,0;-1.1236,-1.3417,0;4.6074,3.7964,0;3.6156,3.621,0;3.9191,1.9118,0;-2.4144,-2.883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8417,5.2348,0;;.8675,.4975,0;2.5912,.7997,0;0,2.0104,0;4.7469,4.7937,0;3.1424,4.51,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;5.751,3.1171,0;5.23,1.703,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.7854,2.5925,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.1065,5.6589,0;3.4475,5.5425,0;.321,-.3833,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB00715_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p7.sdf

Formula	C₁₉H₂₁FNO₃
MW	330.38
InChIKey	AHOUBRCZNHFOSL-HXULSWTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.8695
PSA	44.3
MR	93.0424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.01168
PM7_Total_Energy_ev	-4146.99054
PM7_Electronic_Energy_ev	-30922.51596
PM7_Dipole_Debye	19.20843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.738
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	338.02
PM7_COSMO_Volue_cubic_ang	390.61
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	10.738
PM7_Energy_Gap_ev	6.977
PM7_Global_Hardness_ev	3.4885
PM7_Global_Softness_ev	0.28665615594094884
PM7_Chemical_Potential_ev	-7.2495
PM7_Electronigativity_ev	7.2495
PM7_Back_Donation_Energy_ev	-0.872125
PM7_Electrophilicity_ev	7.532643005589795
OPENEYE_Name	(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-ium
SMILES	c1cc(ccc1C2CC[NH2+]CC2COc3ccc4c(c3)OCO4)F
Canonical_SMILES	Fc1ccc(cc1)[C@@H]1CC[NH2+]C[C@H]1COc1ccc2c(c1)OCO2
InChI	1/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/fC19H21FNO3/h21H/q+1
InChI_3D	1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1
AuxInfo	1/1/N:1,2,5,6,4,3,13,14,7,15,19,16,8,18,12,11,17,9,10,24,20,23,21,22/E:(1,2)(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;s13;;;s8s13;s15s17;s18;s14s15;s9s16;s10s16;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;5.2586,3.03,0;4.9096,2.0869,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;3.2777,2.6798,0;-1.1236,-1.3417,0;4.6074,3.7964,0;3.6156,3.621,0;3.9191,1.9118,0;-2.4144,-2.883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8417,5.2348,0;;.8675,.4975,0;2.5912,.7997,0;0,2.0104,0;4.7469,4.7937,0;3.1424,4.51,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;5.751,3.1171,0;5.23,1.703,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.7854,2.5925,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.1065,5.6589,0;3.4475,5.5425,0;.321,-.3833,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB00715_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00715_p7.sdf