CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185760 (2527558)

Formula C₂₄H₂₀ClN₅O

MW 429.91

InChIKey XQIPDZBHPUDOTG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.0976

PSA 64.74

MR 126.452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.67682

PM7_Total_Energy_ev -4708.49547

PM7_Electronic_Energy_ev -40035.41815

PM7_Dipole_Debye 7.34644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 429.85

PM7_COSMO_Volue_cubic_ang 490.17

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.18

PM7_Global_Hardness_ev 3.59

PM7_Global_Softness_ev 0.2785515320334262

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -0.8975

PM7_Electrophilicity_ev 3.1239130919220055

OPENEYE_Name 8-(4-chlorophenyl)-2-(ethylamino)-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one

SMILES c1cc(ccc1c2c3c(ccc(n3)NCC)cn(c2=O)c4ccc5c(c4)cn(n5)C)Cl

Canonical_SMILES CCNc1ccc2c(n1)c(c1ccc(cc1)Cl)c(=O)n(c2)c1ccc2c(c1)cn(n2)C

InChI 1/C24H20ClN5O/c1-3-26-21-11-6-16-14-30(19-9-10-20-17(12-19)13-29(2)28-20)24(31)22(23(16)27-21)15-4-7-18(25)8-5-15/h4-14H,3H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H20ClN5O/c1-3-26-21-11-6-16-14-30(19-9-10-20-17(12-19)13-29(2)28-20)24(31)22(23(16)27-21)15-4-7-18(25)8-5-15/h4-14H,3H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:22,23,24,1,2,14,5,6,4,3,15,7,8,16,10,18,9,13,12,11,20,17,19,21,31,29,26,25,27,28,30/E:(4,5)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7d8;s1d2;s3s9;s4d7;s5d6;;d14;;s10;s14d16;d17s18;s15;s17;;;s22;d11;s19d20;s8s23s25;s12s16s21;s20s24;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:-3.4773,3.0233,0;-1.7423,3.0233,0;-5.2137,-2.0077,0;-4.3457,-1.4998,0;-3.4773,4.0285,0;-1.7423,4.0285,0;-5.2138,.0039,0;-7.0396,-.1815,0;-6.0818,-.4928,0;-2.6098,2.5258,0;-6.0817,-1.4999,0;-4.3458,-.494,0;-2.6098,4.5362,0;-.8766,-.498,0;;-2.6098,-.492,0;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;.0043,1.0087,0;-3.4805,1.0162,0;.8836,3.504,0;-8.6316,-.9965,0;.8783,2.5041,0;-7.0395,-1.8109,0;-.868,1.5198,0;-7.6316,-.9964,0;-3.4805,.0073,0;.873,1.5041,0;-4.348,1.5136,0;-2.6098,5.5362,0;-3.91,2.7727,0;-1.3097,2.7727,0;-5.2137,-2.5077,0;-3.912,-1.7485,0;-3.911,4.2772,0;-1.3086,4.2772,0;-5.2136,.5039,0;-7.1941,.294,0;-.8794,-.998,0;.4316,-.2524,0;-2.6093,-.992,0;.3837,3.5067,0;1.3836,3.5014,0;.8863,4.004,0;-8.6315,-1.4965,0;-8.6316,-.4965,0;-9.1316,-.9966,0;1.3783,2.5014,0;.3783,2.5067,0;1.3047,1.2518,0;

Duplicates CHEMBL5185760

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185760.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185760.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185760.sdf

Formula	C₂₄H₂₀ClN₅O
MW	429.91
InChIKey	XQIPDZBHPUDOTG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.0976
PSA	64.74
MR	126.452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.67682
PM7_Total_Energy_ev	-4708.49547
PM7_Electronic_Energy_ev	-40035.41815
PM7_Dipole_Debye	7.34644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	429.85
PM7_COSMO_Volue_cubic_ang	490.17
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.18
PM7_Global_Hardness_ev	3.59
PM7_Global_Softness_ev	0.2785515320334262
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-0.8975
PM7_Electrophilicity_ev	3.1239130919220055
OPENEYE_Name	8-(4-chlorophenyl)-2-(ethylamino)-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one
SMILES	c1cc(ccc1c2c3c(ccc(n3)NCC)cn(c2=O)c4ccc5c(c4)cn(n5)C)Cl
Canonical_SMILES	CCNc1ccc2c(n1)c(c1ccc(cc1)Cl)c(=O)n(c2)c1ccc2c(c1)cn(n2)C
InChI	1/C24H20ClN5O/c1-3-26-21-11-6-16-14-30(19-9-10-20-17(12-19)13-29(2)28-20)24(31)22(23(16)27-21)15-4-7-18(25)8-5-15/h4-14H,3H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H20ClN5O/c1-3-26-21-11-6-16-14-30(19-9-10-20-17(12-19)13-29(2)28-20)24(31)22(23(16)27-21)15-4-7-18(25)8-5-15/h4-14H,3H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:22,23,24,1,2,14,5,6,4,3,15,7,8,16,10,18,9,13,12,11,20,17,19,21,31,29,26,25,27,28,30/E:(4,5)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7d8;s1d2;s3s9;s4d7;s5d6;;d14;;s10;s14d16;d17s18;s15;s17;;;s22;d11;s19d20;s8s23s25;s12s16s21;s20s24;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:-3.4773,3.0233,0;-1.7423,3.0233,0;-5.2137,-2.0077,0;-4.3457,-1.4998,0;-3.4773,4.0285,0;-1.7423,4.0285,0;-5.2138,.0039,0;-7.0396,-.1815,0;-6.0818,-.4928,0;-2.6098,2.5258,0;-6.0817,-1.4999,0;-4.3458,-.494,0;-2.6098,4.5362,0;-.8766,-.498,0;;-2.6098,-.492,0;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;.0043,1.0087,0;-3.4805,1.0162,0;.8836,3.504,0;-8.6316,-.9965,0;.8783,2.5041,0;-7.0395,-1.8109,0;-.868,1.5198,0;-7.6316,-.9964,0;-3.4805,.0073,0;.873,1.5041,0;-4.348,1.5136,0;-2.6098,5.5362,0;-3.91,2.7727,0;-1.3097,2.7727,0;-5.2137,-2.5077,0;-3.912,-1.7485,0;-3.911,4.2772,0;-1.3086,4.2772,0;-5.2136,.5039,0;-7.1941,.294,0;-.8794,-.998,0;.4316,-.2524,0;-2.6093,-.992,0;.3837,3.5067,0;1.3836,3.5014,0;.8863,4.004,0;-8.6315,-1.4965,0;-8.6316,-.4965,0;-9.1316,-.9966,0;1.3783,2.5014,0;.3783,2.5067,0;1.3047,1.2518,0;
Duplicates	CHEMBL5185760
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185760.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185760.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185760.sdf