CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185810 (2527612)

Formula C₂₆H₂₁N₅

MW 403.49

InChIKey CDSXXBVEPLHKET-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 6.0455

PSA 59.39

MR 125.644

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.7437

PM7_Total_Energy_ev -4406.03589

PM7_Electronic_Energy_ev -40545.11208

PM7_Dipole_Debye 7.96144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 387.48

PM7_COSMO_Volue_cubic_ang 486.65

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.817653229892337

OPENEYE_Name 2-methyl-1-[(1~{R})-1-phenylethyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinoline

SMILES c1ccc(cc1)C(C)n2c3c4cc(ccc4ncc3nc2C)c5cc6cc[nH]c6nc5

Canonical_SMILES Cc1nc2c(n1[C@@H](c1ccccc1)C)c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2

InChI 1/C26H21N5/c1-16(18-6-4-3-5-7-18)31-17(2)30-24-15-28-23-9-8-19(13-22(23)25(24)31)21-12-20-10-11-27-26(20)29-14-21/h3-16H,1-2H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H21N5/c1-16(18-6-4-3-5-7-18)31-17(2)30-24-15-28-23-9-8-19(13-22(23)25(24)31)21-12-20-10-11-27-26(20)29-14-21/h3-16H,1-2H3,(H,27,29)/t16-/m1/s1

AuxInfo 1/1/N:25,24,1,2,3,5,6,4,7,8,13,9,10,11,12,26,23,18,16,14,17,15,19,20,21,22,30,27,28,29,31/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;;d8;s8d9;s10;s4d10;s9d11s16;d5s6;s7s15;d12;d15s20;s14;;s23;;s18s25;s12d19;s11d22;s20d23;s13s22;s21s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s30;/rC:-.8601,6.6043,0;.1181,6.812,0;-1.1749,5.6552,0;;.7883,6.0628,0;-.5047,4.906,0;.8679,-.4978,0;-3.5613,1.1921,0;-1.7355,.9952,0;.8679,1.5134,0;-.8674,2.5089,0;3.4748,.0022,0;-4.1533,2.0068,0;-2.6035,1.5031,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;.4803,5.106,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;2.3924,4.4686,0;1.6472,3.8018,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-1.1935,6.977,0;.2734,7.2872,0;-1.6645,5.5535,0;-.4327,-.2506,0;1.2774,6.1667,0;-.6621,4.4314,0;.8677,-.9978,0;-3.7158,.7166,0;-1.7355,.4952,0;.8679,2.0134,0;-.4348,2.7595,0;3.9079,-.2477,0;-4.6533,2.0067,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0591,4.8412,0;2.7258,4.096,0;2.7651,4.802,0;1.2745,3.4684,0;-3.7157,3.2971,0;

Duplicates CHEMBL5185810;CHEMBL5207038

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185810.sdf

Formula	C₂₆H₂₁N₅
MW	403.49
InChIKey	CDSXXBVEPLHKET-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	6.0455
PSA	59.39
MR	125.644
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.7437
PM7_Total_Energy_ev	-4406.03589
PM7_Electronic_Energy_ev	-40545.11208
PM7_Dipole_Debye	7.96144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	387.48
PM7_COSMO_Volue_cubic_ang	486.65
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.817653229892337
OPENEYE_Name	2-methyl-1-[(1~{R})-1-phenylethyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinoline
SMILES	c1ccc(cc1)C(C)n2c3c4cc(ccc4ncc3nc2C)c5cc6cc[nH]c6nc5
Canonical_SMILES	Cc1nc2c(n1[C@@H](c1ccccc1)C)c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2
InChI	1/C26H21N5/c1-16(18-6-4-3-5-7-18)31-17(2)30-24-15-28-23-9-8-19(13-22(23)25(24)31)21-12-20-10-11-27-26(20)29-14-21/h3-16H,1-2H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H21N5/c1-16(18-6-4-3-5-7-18)31-17(2)30-24-15-28-23-9-8-19(13-22(23)25(24)31)21-12-20-10-11-27-26(20)29-14-21/h3-16H,1-2H3,(H,27,29)/t16-/m1/s1
AuxInfo	1/1/N:25,24,1,2,3,5,6,4,7,8,13,9,10,11,12,26,23,18,16,14,17,15,19,20,21,22,30,27,28,29,31/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;;d8;s8d9;s10;s4d10;s9d11s16;d5s6;s7s15;d12;d15s20;s14;;s23;;s18s25;s12d19;s11d22;s20d23;s13s22;s21s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s30;/rC:-.8601,6.6043,0;.1181,6.812,0;-1.1749,5.6552,0;;.7883,6.0628,0;-.5047,4.906,0;.8679,-.4978,0;-3.5613,1.1921,0;-1.7355,.9952,0;.8679,1.5134,0;-.8674,2.5089,0;3.4748,.0022,0;-4.1533,2.0068,0;-2.6035,1.5031,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;.4803,5.106,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;2.3924,4.4686,0;1.6472,3.8018,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-1.1935,6.977,0;.2734,7.2872,0;-1.6645,5.5535,0;-.4327,-.2506,0;1.2774,6.1667,0;-.6621,4.4314,0;.8677,-.9978,0;-3.7158,.7166,0;-1.7355,.4952,0;.8679,2.0134,0;-.4348,2.7595,0;3.9079,-.2477,0;-4.6533,2.0067,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0591,4.8412,0;2.7258,4.096,0;2.7651,4.802,0;1.2745,3.4684,0;-3.7157,3.2971,0;
Duplicates	CHEMBL5185810;CHEMBL5207038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185810.sdf