CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199250 (2542208)

Formula C₂₂H₁₇ClN₂O

MW 360.84

InChIKey HKCBAWKCRGRBPA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 6.0159

PSA 35.01

MR 106.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.96407

PM7_Total_Energy_ev -3864.92201

PM7_Electronic_Energy_ev -29501.02671

PM7_Dipole_Debye 2.55853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 380.67

PM7_COSMO_Volue_cubic_ang 418.22

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 3.6386177410580713

OPENEYE_Name 6-chloro-2-(4-ethoxyphenyl)-4-phenyl-quinazoline

SMILES c1ccc(cc1)c2c3cc(ccc3nc(n2)c4ccc(cc4)OCC)Cl

Canonical_SMILES CCOc1ccc(cc1)c1nc2ccc(cc2c(n1)c1ccccc1)Cl

InChI 1/C22H17ClN2O/c1-2-26-18-11-8-16(9-12-18)22-24-20-13-10-17(23)14-19(20)21(25-22)15-6-4-3-5-7-15/h3-14H,2H2,1H3

InChI_3D 1S/C22H17ClN2O/c1-2-26-18-11-8-16(9-12-18)22-24-20-13-10-17(23)14-19(20)21(25-22)15-6-4-3-5-7-15/h3-14H,2H2,1H3

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,7,11,9,10,8,12,14,15,18,17,13,16,19,20,26,23,24,25/E:(4,5)(6,7)(8,9)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s12;d4s5;s6d7;s8d13;s9d10;s11d12;s13s14;s15;;s21;s16d20;d19s20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;1.7361,-2.7565,0;3.4711,-2.7567,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;2.6037,-2.2489,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.9454,5.0142,0;6.9457,4.0142,0;2.6012,1.5123,0;3.4748,.0023,0;6.946,3.0142,0;-.8653,-.5013,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;1.3024,-2.5078,0;3.9049,-2.508,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;-.4337,1.2543,0;.8677,-.9977,0;6.4454,5.014,0;7.4454,5.0143,0;6.9452,5.5142,0;7.4457,4.0143,0;6.4457,4.014,0;

Duplicates CHEMBL5199250

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199250.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199250.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199250.sdf

Formula	C₂₂H₁₇ClN₂O
MW	360.84
InChIKey	HKCBAWKCRGRBPA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	6.0159
PSA	35.01
MR	106.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.96407
PM7_Total_Energy_ev	-3864.92201
PM7_Electronic_Energy_ev	-29501.02671
PM7_Dipole_Debye	2.55853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	380.67
PM7_COSMO_Volue_cubic_ang	418.22
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	3.6386177410580713
OPENEYE_Name	6-chloro-2-(4-ethoxyphenyl)-4-phenyl-quinazoline
SMILES	c1ccc(cc1)c2c3cc(ccc3nc(n2)c4ccc(cc4)OCC)Cl
Canonical_SMILES	CCOc1ccc(cc1)c1nc2ccc(cc2c(n1)c1ccccc1)Cl
InChI	1/C22H17ClN2O/c1-2-26-18-11-8-16(9-12-18)22-24-20-13-10-17(23)14-19(20)21(25-22)15-6-4-3-5-7-15/h3-14H,2H2,1H3
InChI_3D	1S/C22H17ClN2O/c1-2-26-18-11-8-16(9-12-18)22-24-20-13-10-17(23)14-19(20)21(25-22)15-6-4-3-5-7-15/h3-14H,2H2,1H3
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,7,11,9,10,8,12,14,15,18,17,13,16,19,20,26,23,24,25/E:(4,5)(6,7)(8,9)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s12;d4s5;s6d7;s8d13;s9d10;s11d12;s13s14;s15;;s21;s16d20;d19s20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;1.7361,-2.7565,0;3.4711,-2.7567,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;2.6037,-2.2489,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.9454,5.0142,0;6.9457,4.0142,0;2.6012,1.5123,0;3.4748,.0023,0;6.946,3.0142,0;-.8653,-.5013,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;1.3024,-2.5078,0;3.9049,-2.508,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;-.4337,1.2543,0;.8677,-.9977,0;6.4454,5.014,0;7.4454,5.0143,0;6.9452,5.5142,0;7.4457,4.0143,0;6.4457,4.014,0;
Duplicates	CHEMBL5199250
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199250.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199250.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199250.sdf