CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14914 (12112)

Formula C₁₆H₁₀FN₃

MW 263.28

InChIKey GETAAWDSFUCLBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.9172

PSA 41.57

MR 76.7887

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.4973

PM7_Total_Energy_ev -3123.35098

PM7_Electronic_Energy_ev -19422.17282

PM7_Dipole_Debye 4.13812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 277.12

PM7_COSMO_Volue_cubic_ang 297.49

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 3.226274834643704

OPENEYE_Name 7-(6-fluoro-3-pyridyl)-5~{H}-pyrido[4,3-b]indole

SMILES c1cc(cc2c1c3cnccc3[nH]2)c4ccc(nc4)F

Canonical_SMILES Fc1ccc(cn1)c1ccc2c(c1)[nH]c1c2cncc1

InChI 1/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H

InChI_3D 1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H

AuxInfo 1/0/N:2,3,1,4,5,7,6,9,8,12,13,10,11,14,15,16,20,17,18,19/rA:30nCCCCCCCCCCCCCCCCNNNFHHHHHHHHHH/rB:d1;;d3;;;d5;;;s1;s8s10;s2d6;s3d9s12;s5d11;s6d10;s4;s7d8;s9d16;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:3.631,-1.1862,0;4.6229,-.9863,0;6.2422,1.1213,0;7.2213,1.3248,0;.6786,.7423,0;4.2719,.7349,0;;1.2916,-1.175,0;6.5904,-.5786,0;2.9631,-.4326,0;1.9631,-.4291,0;4.9434,-.0258,0;5.9234,.1734,0;1.6566,.5296,0;3.2835,.528,0;7.8883,.5728,0;.3065,-.9587,0;7.5763,-.3827,0;2.4666,1.122,0;8.8674,.7763,0;3.4721,-1.6603,0;4.954,-1.3609,0;5.9104,1.4953,0;7.3786,1.7994,0;.527,1.2188,0;4.4295,1.2094,0;-.4884,.107,0;1.4445,-1.651,0;6.431,-1.0525,0;2.4659,1.622,0;

Duplicates DB14914;DB15033

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14914.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14914.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14914.sdf

Formula	C₁₆H₁₀FN₃
MW	263.28
InChIKey	GETAAWDSFUCLBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.9172
PSA	41.57
MR	76.7887
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.4973
PM7_Total_Energy_ev	-3123.35098
PM7_Electronic_Energy_ev	-19422.17282
PM7_Dipole_Debye	4.13812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	277.12
PM7_COSMO_Volue_cubic_ang	297.49
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	3.226274834643704
OPENEYE_Name	7-(6-fluoro-3-pyridyl)-5~{H}-pyrido[4,3-b]indole
SMILES	c1cc(cc2c1c3cnccc3[nH]2)c4ccc(nc4)F
Canonical_SMILES	Fc1ccc(cn1)c1ccc2c(c1)[nH]c1c2cncc1
InChI	1/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H
InChI_3D	1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H
AuxInfo	1/0/N:2,3,1,4,5,7,6,9,8,12,13,10,11,14,15,16,20,17,18,19/rA:30nCCCCCCCCCCCCCCCCNNNFHHHHHHHHHH/rB:d1;;d3;;;d5;;;s1;s8s10;s2d6;s3d9s12;s5d11;s6d10;s4;s7d8;s9d16;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:3.631,-1.1862,0;4.6229,-.9863,0;6.2422,1.1213,0;7.2213,1.3248,0;.6786,.7423,0;4.2719,.7349,0;;1.2916,-1.175,0;6.5904,-.5786,0;2.9631,-.4326,0;1.9631,-.4291,0;4.9434,-.0258,0;5.9234,.1734,0;1.6566,.5296,0;3.2835,.528,0;7.8883,.5728,0;.3065,-.9587,0;7.5763,-.3827,0;2.4666,1.122,0;8.8674,.7763,0;3.4721,-1.6603,0;4.954,-1.3609,0;5.9104,1.4953,0;7.3786,1.7994,0;.527,1.2188,0;4.4295,1.2094,0;-.4884,.107,0;1.4445,-1.651,0;6.431,-1.0525,0;2.4659,1.622,0;
Duplicates	DB14914;DB15033
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14914.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14914.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14914.sdf