CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12714_p7 (10500)

Formula C₁₇H₁₉FN₃

MW 284.36

InChIKey BTDHTARYCBHHPJ-NXIJPZNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.5826

PSA 22.31

MR 85.3487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.68313

PM7_Total_Energy_ev -3360.26829

PM7_Electronic_Energy_ev -25087.83166

PM7_Dipole_Debye 12.90444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.97

PM7_LUMO_Energy_ev -5.083

PM7_COSMO_Area_square_ang 308.52

PM7_COSMO_Volue_cubic_ang 351.05

PM7_Electron_Affinity_ev 5.083

PM7_Ionization_Energy_ev 10.97

PM7_Energy_Gap_ev 5.887

PM7_Global_Hardness_ev 2.9435

PM7_Global_Softness_ev 0.33973161202649904

PM7_Chemical_Potential_ev -8.0265

PM7_Electronigativity_ev 8.0265

PM7_Back_Donation_Energy_ev -0.735875

PM7_Electrophilicity_ev 10.94355397485986

OPENEYE_Name ~{N}-(3-fluoropyridin-1-ium-4-yl)-3-methyl-~{N}-propyl-indol-1-amine

SMILES c1ccc2c(c1)c(cn2N(c3cc[nH+]cc3F)CCC)C

Canonical_SMILES CCCN(n1cc(c2c1cccc2)C)c1cc[nH+]cc1F

InChI 1/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3/p+1/fC17H19FN3/h19H/q+1

InChI_3D 1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3/p+1

AuxInfo 1/1/N:15,14,16,1,2,3,4,5,6,17,7,8,10,9,13,11,12,21,18,20,19/F:m/rA:40cCCCCCCCCCCCCCCCCCN+NNFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d8s9;d4s9;s5;s7d12;s10;;s15;s16;s6d7;s8s11;s12s17s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.648,1.7308,0;5.6312,1.9398,0;5.2704,3.6369,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.981,2.4759,0;4.2872,3.4279,0;3.0028,-1.2636,0;.9954,4.4974,0;1.6645,3.7542,0;2.3337,3.0111,0;5.9474,2.8939,0;2.6938,1.3169,0;3.0028,2.268,0;3.617,4.17,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.4928,1.2555,0;5.9647,1.5672,0;5.4235,4.1129,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;1.367,4.8319,0;.6238,4.1628,0;.6608,4.8689,0;1.293,3.4197,0;2.0361,4.0888,0;1.9621,2.6765,0;2.7052,3.3457,0;6.4365,2.9979,0;

Duplicates DB12714_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12714_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12714_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12714_p7.sdf

Formula	C₁₇H₁₉FN₃
MW	284.36
InChIKey	BTDHTARYCBHHPJ-NXIJPZNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.5826
PSA	22.31
MR	85.3487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.68313
PM7_Total_Energy_ev	-3360.26829
PM7_Electronic_Energy_ev	-25087.83166
PM7_Dipole_Debye	12.90444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.97
PM7_LUMO_Energy_ev	-5.083
PM7_COSMO_Area_square_ang	308.52
PM7_COSMO_Volue_cubic_ang	351.05
PM7_Electron_Affinity_ev	5.083
PM7_Ionization_Energy_ev	10.97
PM7_Energy_Gap_ev	5.887
PM7_Global_Hardness_ev	2.9435
PM7_Global_Softness_ev	0.33973161202649904
PM7_Chemical_Potential_ev	-8.0265
PM7_Electronigativity_ev	8.0265
PM7_Back_Donation_Energy_ev	-0.735875
PM7_Electrophilicity_ev	10.94355397485986
OPENEYE_Name	~{N}-(3-fluoropyridin-1-ium-4-yl)-3-methyl-~{N}-propyl-indol-1-amine
SMILES	c1ccc2c(c1)c(cn2N(c3cc[nH+]cc3F)CCC)C
Canonical_SMILES	CCCN(n1cc(c2c1cccc2)C)c1cc[nH+]cc1F
InChI	1/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3/p+1/fC17H19FN3/h19H/q+1
InChI_3D	1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3/p+1
AuxInfo	1/1/N:15,14,16,1,2,3,4,5,6,17,7,8,10,9,13,11,12,21,18,20,19/F:m/rA:40cCCCCCCCCCCCCCCCCCN+NNFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d8s9;d4s9;s5;s7d12;s10;;s15;s16;s6d7;s8s11;s12s17s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.648,1.7308,0;5.6312,1.9398,0;5.2704,3.6369,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.981,2.4759,0;4.2872,3.4279,0;3.0028,-1.2636,0;.9954,4.4974,0;1.6645,3.7542,0;2.3337,3.0111,0;5.9474,2.8939,0;2.6938,1.3169,0;3.0028,2.268,0;3.617,4.17,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.4928,1.2555,0;5.9647,1.5672,0;5.4235,4.1129,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;1.367,4.8319,0;.6238,4.1628,0;.6608,4.8689,0;1.293,3.4197,0;2.0361,4.0888,0;1.9621,2.6765,0;2.7052,3.3457,0;6.4365,2.9979,0;
Duplicates	DB12714_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12714_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12714_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12714_p7.sdf