CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187920_p0 (2529862)

Formula C₂₃H₂₁F₂N₅

MW 405.45

InChIKey VFLKUTDOBPKJLJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 5.1812

PSA 70.83

MR 116.992

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.93778

PM7_Total_Energy_ev -4969.3087

PM7_Electronic_Energy_ev -41639.42064

PM7_Dipole_Debye 2.30267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 392.16

PM7_COSMO_Volue_cubic_ang 477.14

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 2.9684430446194225

OPENEYE_Name (1~{S},3~{S})-1-[3-(4-fluoro-1~{H}-benzimidazol-2-yl)-5-(3-fluoro-5-methyl-phenyl)-4-pyridyl]pyrrolidin-3-amine

SMILES c1cc2c(c(c1)F)nc([nH]2)c3cncc(c3N4CCC(C4)N)c5cc(cc(c5)F)C

Canonical_SMILES N[C@H]1CCN(C1)c1c(cncc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(F)ccc2

InChI 1/C23H21F2N5/c1-13-7-14(9-15(24)8-13)17-10-27-11-18(22(17)30-6-5-16(26)12-30)23-28-20-4-2-3-19(25)21(20)29-23/h2-4,7-11,16H,5-6,12,26H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C23H21F2N5/c1-13-7-14(9-15(24)8-13)17-10-27-11-18(22(17)30-6-5-16(26)12-30)23-28-20-4-2-3-19(25)21(20)29-23/h2-4,7-11,16H,5-6,12,26H2,1H3,(H,28,29)/t16-/m0/s1

AuxInfo 1/1/N:23,1,3,2,19,20,4,6,5,7,8,21,12,9,17,22,10,11,16,14,13,15,18,30,29,28,24,26,25,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;d7s9;s8;s4d6;;s2d13;s10d11;d3s13;d5s6;s11;;s19;;s19s21;s12;s7d8;s13d18;s14s18;s15s20s21;s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s26;s28;s28;/rC:;.868,.5079,0;0,-1.0058,0;7.6579,-2.8955,0;6.154,-3.761,0;7.6554,-4.6306,0;6.291,-.5033,0;4.7896,.3663,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;8.1592,-3.7608,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;.868,-1.5037,0;6.6502,-4.6351,0;3.2858,-.5036,0;3.5726,-4.4695,0;4.3139,-3.7984,0;2.911,-2.9887,0;2.7052,-3.9689,0;9.1592,-3.7607,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;1.7536,-3.6616,0;.8674,-2.5037,0;6.149,-5.5004,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.9085,-2.4628,0;5.654,-3.7588,0;7.906,-5.0632,0;6.791,-.5055,0;4.5389,.7989,0;3.2792,-4.8743,0;3.9448,-4.8034,0;4.6081,-4.2027,0;4.7472,-3.549,0;2.9104,-2.4887,0;2.4136,-2.9374,0;2.5023,-4.4259,0;9.1592,-4.2607,0;9.1591,-3.2607,0;9.6592,-3.7607,0;2.8483,.7865,0;1.6488,-3.1727,0;1.3827,-3.9968,0;

Duplicates CHEMBL5187920_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187920_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187920_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187920_p0.sdf

Formula	C₂₃H₂₁F₂N₅
MW	405.45
InChIKey	VFLKUTDOBPKJLJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	5.1812
PSA	70.83
MR	116.992
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.93778
PM7_Total_Energy_ev	-4969.3087
PM7_Electronic_Energy_ev	-41639.42064
PM7_Dipole_Debye	2.30267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	392.16
PM7_COSMO_Volue_cubic_ang	477.14
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	2.9684430446194225
OPENEYE_Name	(1~{S},3~{S})-1-[3-(4-fluoro-1~{H}-benzimidazol-2-yl)-5-(3-fluoro-5-methyl-phenyl)-4-pyridyl]pyrrolidin-3-amine
SMILES	c1cc2c(c(c1)F)nc([nH]2)c3cncc(c3N4CCC(C4)N)c5cc(cc(c5)F)C
Canonical_SMILES	N[C@H]1CCN(C1)c1c(cncc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(F)ccc2
InChI	1/C23H21F2N5/c1-13-7-14(9-15(24)8-13)17-10-27-11-18(22(17)30-6-5-16(26)12-30)23-28-20-4-2-3-19(25)21(20)29-23/h2-4,7-11,16H,5-6,12,26H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C23H21F2N5/c1-13-7-14(9-15(24)8-13)17-10-27-11-18(22(17)30-6-5-16(26)12-30)23-28-20-4-2-3-19(25)21(20)29-23/h2-4,7-11,16H,5-6,12,26H2,1H3,(H,28,29)/t16-/m0/s1
AuxInfo	1/1/N:23,1,3,2,19,20,4,6,5,7,8,21,12,9,17,22,10,11,16,14,13,15,18,30,29,28,24,26,25,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;d7s9;s8;s4d6;;s2d13;s10d11;d3s13;d5s6;s11;;s19;;s19s21;s12;s7d8;s13d18;s14s18;s15s20s21;s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s26;s28;s28;/rC:;.868,.5079,0;0,-1.0058,0;7.6579,-2.8955,0;6.154,-3.761,0;7.6554,-4.6306,0;6.291,-.5033,0;4.7896,.3663,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;8.1592,-3.7608,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;.868,-1.5037,0;6.6502,-4.6351,0;3.2858,-.5036,0;3.5726,-4.4695,0;4.3139,-3.7984,0;2.911,-2.9887,0;2.7052,-3.9689,0;9.1592,-3.7607,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;1.7536,-3.6616,0;.8674,-2.5037,0;6.149,-5.5004,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.9085,-2.4628,0;5.654,-3.7588,0;7.906,-5.0632,0;6.791,-.5055,0;4.5389,.7989,0;3.2792,-4.8743,0;3.9448,-4.8034,0;4.6081,-4.2027,0;4.7472,-3.549,0;2.9104,-2.4887,0;2.4136,-2.9374,0;2.5023,-4.4259,0;9.1592,-4.2607,0;9.1591,-3.2607,0;9.6592,-3.7607,0;2.8483,.7865,0;1.6488,-3.1727,0;1.3827,-3.9968,0;
Duplicates	CHEMBL5187920_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187920_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187920_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187920_p0.sdf