CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197799 (2540693)

Formula C₂₃H₁₉ClN₆O

MW 430.9

InChIKey XXCGNFRZXSKJPS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 3

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 4.61

logP 4.4926

PSA 77.63

MR 124.247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.01244

PM7_Total_Energy_ev -4757.39104

PM7_Electronic_Energy_ev -40083.62009

PM7_Dipole_Debye 5.08805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 427.93

PM7_COSMO_Volue_cubic_ang 486

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 3.5442732286340393

OPENEYE_Name 4-(4-chlorophenyl)-6-(ethylamino)-2-(2-methylindazol-5-yl)pyrido[3,2-c]pyridazin-3-one

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

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

InChI 1/C23H19ClN6O/c1-3-25-20-11-10-19-22(26-20)21(14-4-6-16(24)7-5-14)23(31)30(28-19)17-8-9-18-15(12-17)13-29(2)27-18/h4-13H,3H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H19ClN6O/c1-3-25-20-11-10-19-22(26-20)21(14-4-6-16(24)7-5-14)23(31)30(28-19)17-8-9-18-15(12-17)13-29(2)27-18/h4-13H,3H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:21,22,23,1,2,5,6,4,3,14,15,7,8,10,9,13,12,11,18,19,16,17,20,31,29,25,24,26,27,28,30/E:(4,5)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7d8;s1d2;s3s9;s4d7;s5d6;;d14;s10;d16;s14s17;s15;s16;;;s21;d11;s17d19;d18;s8s22s24;s12s20s26;s19s23;d20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s29;/rC:1.7297,2.0019,0;3.4647,2.0065,0;5.2107,-3.0162,0;4.3421,-2.5094,0;1.727,3.0071,0;3.462,3.0117,0;5.2081,-1.0046,0;7.0342,-1.1875,0;6.0768,-1.5001,0;2.5985,1.5067,0;6.0781,-2.5072,0;4.3408,-1.5036,0;2.5932,3.5171,0;.8679,-1.5035,0;0,-1.0057,0;2.6012,.5067,0;1.7358,0,0;1.7371,-1.0057,0;;3.4735,.0022,0;-2.5966,-.5075,0;8.6272,-2.0004,0;-1.732,-.005,0;7.0363,-2.8169,0;.8679,.5078,0;2.6038,-1.5046,0;7.6272,-2.0016,0;3.4748,-1.0035,0;-.8675,.4975,0;4.3394,.5024,0;2.5905,4.5171,0;1.2977,1.7501,0;3.898,1.757,0;5.2114,-3.5162,0;3.9086,-2.7587,0;1.2926,3.2546,0;3.8951,3.2616,0;5.2072,-.5046,0;7.188,-.7118,0;.8677,-2.0035,0;-.4327,-1.2563,0;-2.8479,-.0752,0;-2.3454,-.9398,0;-3.0289,-.7588,0;8.6278,-2.5004,0;8.6266,-1.5004,0;9.1272,-1.9997,0;-1.9833,.4273,0;-1.4808,-.4373,0;-.8689,.9975,0;

Duplicates CHEMBL5197799

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197799.sdf

Formula	C₂₃H₁₉ClN₆O
MW	430.9
InChIKey	XXCGNFRZXSKJPS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	3
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	4.61
logP	4.4926
PSA	77.63
MR	124.247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.01244
PM7_Total_Energy_ev	-4757.39104
PM7_Electronic_Energy_ev	-40083.62009
PM7_Dipole_Debye	5.08805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	427.93
PM7_COSMO_Volue_cubic_ang	486
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	3.5442732286340393
OPENEYE_Name	4-(4-chlorophenyl)-6-(ethylamino)-2-(2-methylindazol-5-yl)pyrido[3,2-c]pyridazin-3-one
SMILES	c1cc(ccc1c2c3c(ccc(n3)NCC)nn(c2=O)c4ccc5c(c4)cn(n5)C)Cl
Canonical_SMILES	CCNc1ccc2c(n1)c(c1ccc(cc1)Cl)c(=O)n(n2)c1ccc2c(c1)cn(n2)C
InChI	1/C23H19ClN6O/c1-3-25-20-11-10-19-22(26-20)21(14-4-6-16(24)7-5-14)23(31)30(28-19)17-8-9-18-15(12-17)13-29(2)27-18/h4-13H,3H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H19ClN6O/c1-3-25-20-11-10-19-22(26-20)21(14-4-6-16(24)7-5-14)23(31)30(28-19)17-8-9-18-15(12-17)13-29(2)27-18/h4-13H,3H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:21,22,23,1,2,5,6,4,3,14,15,7,8,10,9,13,12,11,18,19,16,17,20,31,29,25,24,26,27,28,30/E:(4,5)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7d8;s1d2;s3s9;s4d7;s5d6;;d14;s10;d16;s14s17;s15;s16;;;s21;d11;s17d19;d18;s8s22s24;s12s20s26;s19s23;d20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s29;/rC:1.7297,2.0019,0;3.4647,2.0065,0;5.2107,-3.0162,0;4.3421,-2.5094,0;1.727,3.0071,0;3.462,3.0117,0;5.2081,-1.0046,0;7.0342,-1.1875,0;6.0768,-1.5001,0;2.5985,1.5067,0;6.0781,-2.5072,0;4.3408,-1.5036,0;2.5932,3.5171,0;.8679,-1.5035,0;0,-1.0057,0;2.6012,.5067,0;1.7358,0,0;1.7371,-1.0057,0;;3.4735,.0022,0;-2.5966,-.5075,0;8.6272,-2.0004,0;-1.732,-.005,0;7.0363,-2.8169,0;.8679,.5078,0;2.6038,-1.5046,0;7.6272,-2.0016,0;3.4748,-1.0035,0;-.8675,.4975,0;4.3394,.5024,0;2.5905,4.5171,0;1.2977,1.7501,0;3.898,1.757,0;5.2114,-3.5162,0;3.9086,-2.7587,0;1.2926,3.2546,0;3.8951,3.2616,0;5.2072,-.5046,0;7.188,-.7118,0;.8677,-2.0035,0;-.4327,-1.2563,0;-2.8479,-.0752,0;-2.3454,-.9398,0;-3.0289,-.7588,0;8.6278,-2.5004,0;8.6266,-1.5004,0;9.1272,-1.9997,0;-1.9833,.4273,0;-1.4808,-.4373,0;-.8689,.9975,0;
Duplicates	CHEMBL5197799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197799.sdf