CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191852_p7 (2534192)

Formula C₂₁H₂₅FN₃

MW 338.45

InChIKey GUEBYNSBHCJAKZ-OOFWIJEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 5.2498

PSA 45.29

MR 105.986

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.07408

PM7_Total_Energy_ev -3934.69227

PM7_Electronic_Energy_ev -31435.53672

PM7_Dipole_Debye 27.00274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.762

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 368.84

PM7_COSMO_Volue_cubic_ang 420.51

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 10.762

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -7.248

PM7_Electronigativity_ev 7.248

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 7.474886738759249

OPENEYE_Name 3-ethyl-7-fluoro-2-(2-methyl-4-pyridyl)-5-piperidin-1-ium-4-yl-1~{H}-indole

SMILES c1cnc(cc1c2c(c3cc(cc(c3[nH]2)F)C4CC[NH2+]CC4)CC)C

Canonical_SMILES CCc1c([nH]c2c1cc(cc2F)C1CC[NH2+]CC1)c1ccnc(c1)C

InChI 1/C21H24FN3/c1-3-17-18-11-16(14-4-7-23-8-5-14)12-19(22)21(18)25-20(17)15-6-9-24-13(2)10-15/h6,9-12,14,23,25H,3-5,7-8H2,1-2H3/p+1/fC21H25FN3/h23H/q+1

InChI_3D 1S/C21H24FN3/c1-3-17-18-11-16(14-4-7-23-8-5-14)12-19(22)21(18)25-20(17)15-6-9-24-13(2)10-15/h6,9-12,14,23,25H,3-5,7-8H2,1-2H3/p+1

AuxInfo 1/1/N:20,19,21,14,15,1,16,17,5,3,2,4,13,18,7,8,9,6,11,12,10,25,24,22,23/E:(4,5)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s6;s6;s4d10;s7d9;s3;;;s14;s15;s8s14s15;s13;;s9s20;s5d13;s10s12;s16s17;s11;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s24;/rC:4.7832,1.3699,0;.868,-.4978,0;4.7833,-.3651,0;0,1.0058,0;5.7884,1.3699,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;5.7885,-.3651,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;6.286,-1.2325,0;2.0517,-1.5725,0;3.0028,-1.2636,0;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;.868,2.5138,0;4.5326,1.8025,0;.8677,-.9978,0;4.5327,-.7978,0;-.4337,1.2545,0;6.0371,1.8037,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5644,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;6.7198,-.9838,0;5.8523,-1.4813,0;6.5348,-1.6663,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.4783,-1.1091,0;3.1573,-1.7391,0;2.8483,1.7924,0;-3.9269,-.7848,0;-3.8165,-.15,0;

Duplicates CHEMBL5191852_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191852_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191852_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191852_p7.sdf

Formula	C₂₁H₂₅FN₃
MW	338.45
InChIKey	GUEBYNSBHCJAKZ-OOFWIJEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	5.2498
PSA	45.29
MR	105.986
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.07408
PM7_Total_Energy_ev	-3934.69227
PM7_Electronic_Energy_ev	-31435.53672
PM7_Dipole_Debye	27.00274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.762
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	368.84
PM7_COSMO_Volue_cubic_ang	420.51
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	10.762
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-7.248
PM7_Electronigativity_ev	7.248
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	7.474886738759249
OPENEYE_Name	3-ethyl-7-fluoro-2-(2-methyl-4-pyridyl)-5-piperidin-1-ium-4-yl-1~{H}-indole
SMILES	c1cnc(cc1c2c(c3cc(cc(c3[nH]2)F)C4CC[NH2+]CC4)CC)C
Canonical_SMILES	CCc1c([nH]c2c1cc(cc2F)C1CC[NH2+]CC1)c1ccnc(c1)C
InChI	1/C21H24FN3/c1-3-17-18-11-16(14-4-7-23-8-5-14)12-19(22)21(18)25-20(17)15-6-9-24-13(2)10-15/h6,9-12,14,23,25H,3-5,7-8H2,1-2H3/p+1/fC21H25FN3/h23H/q+1
InChI_3D	1S/C21H24FN3/c1-3-17-18-11-16(14-4-7-23-8-5-14)12-19(22)21(18)25-20(17)15-6-9-24-13(2)10-15/h6,9-12,14,23,25H,3-5,7-8H2,1-2H3/p+1
AuxInfo	1/1/N:20,19,21,14,15,1,16,17,5,3,2,4,13,18,7,8,9,6,11,12,10,25,24,22,23/E:(4,5)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s6;s6;s4d10;s7d9;s3;;;s14;s15;s8s14s15;s13;;s9s20;s5d13;s10s12;s16s17;s11;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s24;/rC:4.7832,1.3699,0;.868,-.4978,0;4.7833,-.3651,0;0,1.0058,0;5.7884,1.3699,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;5.7885,-.3651,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;6.286,-1.2325,0;2.0517,-1.5725,0;3.0028,-1.2636,0;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;.868,2.5138,0;4.5326,1.8025,0;.8677,-.9978,0;4.5327,-.7978,0;-.4337,1.2545,0;6.0371,1.8037,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5644,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;6.7198,-.9838,0;5.8523,-1.4813,0;6.5348,-1.6663,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.4783,-1.1091,0;3.1573,-1.7391,0;2.8483,1.7924,0;-3.9269,-.7848,0;-3.8165,-.15,0;
Duplicates	CHEMBL5191852_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191852_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191852_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191852_p7.sdf