CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101945_p0 (2095)

Formula C₂₂H₂₂ClN₅

MW 391.9

InChIKey HFDSWAURVBBUOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.2902

PSA 37.19

MR 122.607

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.04428

PM7_Total_Energy_ev -4194.72874

PM7_Electronic_Energy_ev -36372.4193

PM7_Dipole_Debye 2.01214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 393.26

PM7_COSMO_Volue_cubic_ang 459.9

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.054142299407647

OPENEYE_Name 1-(4-chlorophenyl)-3-methyl-4-(4-methylpiperazin-1-yl)pyrazolo[4,5-c]quinoline

SMILES c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)Cl)C)c(n2)N5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)c1nc2ccccc2c2c1c(C)nn2c1ccc(cc1)Cl

InChI 1/C22H22ClN5/c1-15-20-21(28(25-15)17-9-7-16(23)8-10-17)18-5-3-4-6-19(18)24-22(20)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3

InChI_3D 1S/C22H22ClN5/c1-15-20-21(28(25-15)17-9-7-16(23)8-10-17)18-5-3-4-6-19(18)24-22(20)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,7,8,5,6,19,20,17,18,15,14,13,9,11,10,12,16,28,23,24,27,26,25/E:(7,8)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;;d4s9;s9d10;s5d6;s7d8;s10;s10;;;s17;s18;s15;;s11d16;d15;s12s13s24;s16s17s18;s19s20s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;4.224,1.6775,0;3.4748,.0022,0;5.8551,-.3696,0;4.9882,-1.8723,0;6.7257,-.8719,0;5.8588,-2.3745,0;5.2015,1.4664,0;7.598,-2.3765,0;2.6038,-.4989,0;3.817,2.5999,0;2.814,2.4976,0;4.9906,-.8723,0;6.7319,-1.8768,0;-.3601,6.0454,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;5.5329,.0127,0;6.176,.0138,0;4.8169,-2.342,0;4.4959,-1.7847,0;6.8957,-.4016,0;7.2185,-.9566,0;6.1789,-2.7587,0;5.5368,-2.7571,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;7.8479,-1.9434,0;7.3482,-2.8096,0;8.0311,-2.6264,0;

Duplicates CHEMBL101945_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101945_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101945_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101945_p0.sdf

Formula	C₂₂H₂₂ClN₅
MW	391.9
InChIKey	HFDSWAURVBBUOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.2902
PSA	37.19
MR	122.607
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.04428
PM7_Total_Energy_ev	-4194.72874
PM7_Electronic_Energy_ev	-36372.4193
PM7_Dipole_Debye	2.01214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	393.26
PM7_COSMO_Volue_cubic_ang	459.9
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.054142299407647
OPENEYE_Name	1-(4-chlorophenyl)-3-methyl-4-(4-methylpiperazin-1-yl)pyrazolo[4,5-c]quinoline
SMILES	c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)Cl)C)c(n2)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)c1nc2ccccc2c2c1c(C)nn2c1ccc(cc1)Cl
InChI	1/C22H22ClN5/c1-15-20-21(28(25-15)17-9-7-16(23)8-10-17)18-5-3-4-6-19(18)24-22(20)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3
InChI_3D	1S/C22H22ClN5/c1-15-20-21(28(25-15)17-9-7-16(23)8-10-17)18-5-3-4-6-19(18)24-22(20)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,7,8,5,6,19,20,17,18,15,14,13,9,11,10,12,16,28,23,24,27,26,25/E:(7,8)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;;d4s9;s9d10;s5d6;s7d8;s10;s10;;;s17;s18;s15;;s11d16;d15;s12s13s24;s16s17s18;s19s20s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;4.224,1.6775,0;3.4748,.0022,0;5.8551,-.3696,0;4.9882,-1.8723,0;6.7257,-.8719,0;5.8588,-2.3745,0;5.2015,1.4664,0;7.598,-2.3765,0;2.6038,-.4989,0;3.817,2.5999,0;2.814,2.4976,0;4.9906,-.8723,0;6.7319,-1.8768,0;-.3601,6.0454,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;5.5329,.0127,0;6.176,.0138,0;4.8169,-2.342,0;4.4959,-1.7847,0;6.8957,-.4016,0;7.2185,-.9566,0;6.1789,-2.7587,0;5.5368,-2.7571,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;7.8479,-1.9434,0;7.3482,-2.8096,0;8.0311,-2.6264,0;
Duplicates	CHEMBL101945_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101945_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101945_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101945_p0.sdf