CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199045 (2541987)

Formula C₂₈H₂₄N₆O

MW 460.54

InChIKey HGBGJBHLOOHMDO-PKRZOPRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.327

PSA 71.86

MR 142.152

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.21721

PM7_Total_Energy_ev -5173.20683

PM7_Electronic_Energy_ev -49485.0435

PM7_Dipole_Debye 8.55625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 433.58

PM7_COSMO_Volue_cubic_ang 550.54

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 2.8739032204734825

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

SMILES c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5c6ccc(cc6)N7CCOCC7)C

Canonical_SMILES Cc1nc2c(n1c1ccc(cc1)N1CCOCC1)c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2

InChI 1/C28H24N6O/c1-18-32-26-17-30-25-7-2-19(21-14-20-8-9-29-28(20)31-16-21)15-24(25)27(26)34(18)23-5-3-22(4-6-23)33-10-12-35-13-11-33/h2-9,14-17H,10-13H2,1H3,(H,29,31)/f/h29H

InChI_3D 1S/C28H24N6O/c1-18-32-26-17-30-25-7-2-19(21-14-20-8-9-29-28(20)31-16-21)15-24(25)27(26)34(18)23-5-3-22(4-6-23)33-10-12-35-13-11-33/h2-9,14-17H,10-13H2,1H3,(H,29,31)

AuxInfo 1/1/N:28,1,5,6,3,4,2,7,12,24,25,26,27,8,9,10,11,23,15,13,16,21,20,14,17,18,19,22,32,29,30,31,34,33,35/E:(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;;d7;s7d8;s9;s1d9;s8d10s15;s2s14;d11;d14s18;s3d4;s5d6;s13;;;;s24;s25;s23;s11d17;s10d22;s18d23;s12s22;s19s20s23;s21s24s25;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s32;/rC:;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-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;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;-2.6035,2.5102,0;3.817,2.5999,0;-1.3383,5.8377,0;-.0452,6.9946,0;-2.0085,6.5869,0;-.7155,7.7437,0;4.3198,3.4643,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-.36,6.0454,0;-1.7005,7.5437,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-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;-1.1516,5.3739,0;-1.7629,5.5737,0;.2642,7.3873,0;.395,6.7576,0;-2.3168,6.1933,0;-2.4502,6.8213,0;-.8995,8.2086,0;-.2901,8.0065,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.7157,3.2971,0;

Duplicates CHEMBL5199045

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199045.sdf

Formula	C₂₈H₂₄N₆O
MW	460.54
InChIKey	HGBGJBHLOOHMDO-PKRZOPRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.327
PSA	71.86
MR	142.152
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.21721
PM7_Total_Energy_ev	-5173.20683
PM7_Electronic_Energy_ev	-49485.0435
PM7_Dipole_Debye	8.55625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	433.58
PM7_COSMO_Volue_cubic_ang	550.54
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	2.8739032204734825
OPENEYE_Name	4-[4-[2-methyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]morpholine
SMILES	c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5c6ccc(cc6)N7CCOCC7)C
Canonical_SMILES	Cc1nc2c(n1c1ccc(cc1)N1CCOCC1)c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2
InChI	1/C28H24N6O/c1-18-32-26-17-30-25-7-2-19(21-14-20-8-9-29-28(20)31-16-21)15-24(25)27(26)34(18)23-5-3-22(4-6-23)33-10-12-35-13-11-33/h2-9,14-17H,10-13H2,1H3,(H,29,31)/f/h29H
InChI_3D	1S/C28H24N6O/c1-18-32-26-17-30-25-7-2-19(21-14-20-8-9-29-28(20)31-16-21)15-24(25)27(26)34(18)23-5-3-22(4-6-23)33-10-12-35-13-11-33/h2-9,14-17H,10-13H2,1H3,(H,29,31)
AuxInfo	1/1/N:28,1,5,6,3,4,2,7,12,24,25,26,27,8,9,10,11,23,15,13,16,21,20,14,17,18,19,22,32,29,30,31,34,33,35/E:(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;;d7;s7d8;s9;s1d9;s8d10s15;s2s14;d11;d14s18;s3d4;s5d6;s13;;;;s24;s25;s23;s11d17;s10d22;s18d23;s12s22;s19s20s23;s21s24s25;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s32;/rC:;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-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;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;-2.6035,2.5102,0;3.817,2.5999,0;-1.3383,5.8377,0;-.0452,6.9946,0;-2.0085,6.5869,0;-.7155,7.7437,0;4.3198,3.4643,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-.36,6.0454,0;-1.7005,7.5437,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-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;-1.1516,5.3739,0;-1.7629,5.5737,0;.2642,7.3873,0;.395,6.7576,0;-2.3168,6.1933,0;-2.4502,6.8213,0;-.8995,8.2086,0;-.2901,8.0065,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.7157,3.2971,0;
Duplicates	CHEMBL5199045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199045.sdf