CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185137 (2526896)

Formula C₂₆H₁₈N₆

MW 414.47

InChIKey OWRHUAQAKYKWGX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 5.49148

PSA 83.18

MR 125.947

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.89331

PM7_Total_Energy_ev -4551.19755

PM7_Electronic_Energy_ev -40264.64871

PM7_Dipole_Debye 5.4775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 412.54

PM7_COSMO_Volue_cubic_ang 489.68

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.150290586099585

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

SMILES C(#N)Cc1ccc(cc1)n2c3c4cc(ccc4ncc3nc2C)c5cc6cc[nH]c6nc5

Canonical_SMILES N#CCc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2

InChI 1/C26H18N6/c1-16-31-24-15-29-23-7-4-18(20-12-19-9-11-28-26(19)30-14-20)13-22(23)25(24)32(16)21-5-2-17(3-6-21)8-10-27/h2-7,9,11-15H,8H2,1H3,(H,28,30)/f/h28H

InChI_3D 1S/C26H18N6/c1-16-31-24-15-29-23-7-4-18(20-12-19-9-11-28-26(19)30-14-20)13-22(23)25(24)32(16)21-5-2-17(3-6-21)8-10-27/h2-7,9,11-15H,8H2,1H3,(H,28,30)

AuxInfo 1/1/N:25,3,4,2,6,7,5,26,8,1,13,9,10,11,12,24,18,16,14,17,22,15,19,20,21,23,27,31,28,29,30,32/E:(2,3)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;;;;d8;s8d9;s10;s2d10;s9d11s16;s3d4;s5s15;d12;d15s20;s6d7;s14;;s24;s1s18;t1;s12d19;s11d23;s20d24;s13s23;s21s22s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s31;/rC:-1.0268,6.7907,0;;1.2849,5.5078,0;-.0081,4.3509,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;-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;.3067,5.3001,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;-.36,6.0454,0;-1.6936,7.5359,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-.4327,-.2506,0;1.4403,5.983,0;-.4976,4.2492,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;-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;.0126,6.3788,0;-.7327,5.712,0;-3.7157,3.2971,0;

Duplicates CHEMBL5185137

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185137.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185137.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185137.sdf

Formula	C₂₆H₁₈N₆
MW	414.47
InChIKey	OWRHUAQAKYKWGX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	5.49148
PSA	83.18
MR	125.947
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.89331
PM7_Total_Energy_ev	-4551.19755
PM7_Electronic_Energy_ev	-40264.64871
PM7_Dipole_Debye	5.4775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	412.54
PM7_COSMO_Volue_cubic_ang	489.68
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.150290586099585
OPENEYE_Name	2-[4-[2-methyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILES	C(#N)Cc1ccc(cc1)n2c3c4cc(ccc4ncc3nc2C)c5cc6cc[nH]c6nc5
Canonical_SMILES	N#CCc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2
InChI	1/C26H18N6/c1-16-31-24-15-29-23-7-4-18(20-12-19-9-11-28-26(19)30-14-20)13-22(23)25(24)32(16)21-5-2-17(3-6-21)8-10-27/h2-7,9,11-15H,8H2,1H3,(H,28,30)/f/h28H
InChI_3D	1S/C26H18N6/c1-16-31-24-15-29-23-7-4-18(20-12-19-9-11-28-26(19)30-14-20)13-22(23)25(24)32(16)21-5-2-17(3-6-21)8-10-27/h2-7,9,11-15H,8H2,1H3,(H,28,30)
AuxInfo	1/1/N:25,3,4,2,6,7,5,26,8,1,13,9,10,11,12,24,18,16,14,17,22,15,19,20,21,23,27,31,28,29,30,32/E:(2,3)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;;;;d8;s8d9;s10;s2d10;s9d11s16;s3d4;s5s15;d12;d15s20;s6d7;s14;;s24;s1s18;t1;s12d19;s11d23;s20d24;s13s23;s21s22s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s31;/rC:-1.0268,6.7907,0;;1.2849,5.5078,0;-.0081,4.3509,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;-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;.3067,5.3001,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;-.36,6.0454,0;-1.6936,7.5359,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-.4327,-.2506,0;1.4403,5.983,0;-.4976,4.2492,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;-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;.0126,6.3788,0;-.7327,5.712,0;-3.7157,3.2971,0;
Duplicates	CHEMBL5185137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185137.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185137.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185137.sdf