CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101970_p0 (2118)

Formula C₁₄H₁₅FN₂

MW 230.29

InChIKey NEKXNSJHTIYFEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.9638

PSA 19.03

MR 72.2727

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.28703

PM7_Total_Energy_ev -2759.14824

PM7_Electronic_Energy_ev -17435.86789

PM7_Dipole_Debye 5.27859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 259.25

PM7_COSMO_Volue_cubic_ang 280.35

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.466920698254364

OPENEYE_Name 5-fluoro-3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole

SMILES c1cc(cc2c1[nH]cc2C3=CCCN(C3)C)F

Canonical_SMILES CN1CC(=CCC1)c1c[nH]c2c1cc(F)cc2

InChI 1/C14H15FN2/c1-17-6-2-3-10(9-17)13-8-16-14-5-4-11(15)7-12(13)14/h3-5,7-8,16H,2,6,9H2,1H3

InChI_3D 1S/C14H15FN2/c1-17-6-2-3-10(9-17)13-8-16-14-5-4-11(15)7-12(13)14/h3-5,7-8,16H,2,6,9H2,1H3

AuxInfo 1/0/N:14,11,9,2,1,13,3,4,12,10,8,5,6,7,17,15,16/rA:32cCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13s14;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;

Duplicates CHEMBL101970_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101970_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101970_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101970_p0.sdf

Formula	C₁₄H₁₅FN₂
MW	230.29
InChIKey	NEKXNSJHTIYFEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.9638
PSA	19.03
MR	72.2727
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.28703
PM7_Total_Energy_ev	-2759.14824
PM7_Electronic_Energy_ev	-17435.86789
PM7_Dipole_Debye	5.27859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	259.25
PM7_COSMO_Volue_cubic_ang	280.35
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.466920698254364
OPENEYE_Name	5-fluoro-3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCCN(C3)C)F
Canonical_SMILES	CN1CC(=CCC1)c1c[nH]c2c1cc(F)cc2
InChI	1/C14H15FN2/c1-17-6-2-3-10(9-17)13-8-16-14-5-4-11(15)7-12(13)14/h3-5,7-8,16H,2,6,9H2,1H3
InChI_3D	1S/C14H15FN2/c1-17-6-2-3-10(9-17)13-8-16-14-5-4-11(15)7-12(13)14/h3-5,7-8,16H,2,6,9H2,1H3
AuxInfo	1/0/N:14,11,9,2,1,13,3,4,12,10,8,5,6,7,17,15,16/rA:32cCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13s14;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;
Duplicates	CHEMBL101970_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101970_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101970_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101970_p0.sdf