CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192043 (2534397)

Formula C₂₄H₂₁ClN₂O

MW 388.9

InChIKey SDNVESJALZGOEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 5

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 6.89

logP 6.7961

PSA 35.01

MR 116.333

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.09816

PM7_Total_Energy_ev -4164.83731

PM7_Electronic_Energy_ev -32991.66601

PM7_Dipole_Debye 2.65011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 421.1

PM7_COSMO_Volue_cubic_ang 461.52

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 3.6313777203482047

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

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

Canonical_SMILES CCCCOc1ccc(cc1)c1nc2ccc(cc2c(n1)c1ccccc1)Cl

InChI 1/C24H21ClN2O/c1-2-3-15-28-20-12-9-18(10-13-20)24-26-22-14-11-19(25)16-21(22)23(27-24)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3

InChI_3D 1S/C24H21ClN2O/c1-2-3-15-28-20-12-9-18(10-13-20)24-26-22-14-11-19(25)16-21(22)23(27-24)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3

AuxInfo 1/0/N:21,22,23,1,2,3,4,5,6,7,11,9,10,8,24,12,14,15,18,17,13,16,19,20,28,25,26,27/E:(5,6)(7,8)(9,10)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s12;d4s5;s6d7;s8d13;s9d10;s11d12;s13s14;s15;;s21;s22;s23;s16d20;d19s20;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;/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;6.9447,7.0142,0;6.945,6.0142,0;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;6.4447,7.014,0;7.4447,7.0143,0;6.9446,7.5142,0;7.445,6.0143,0;6.445,6.014,0;7.4454,5.0143,0;6.4454,5.014,0;7.4457,4.0143,0;6.4457,4.014,0;

Duplicates CHEMBL5192043

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192043.sdf

Formula	C₂₄H₂₁ClN₂O
MW	388.9
InChIKey	SDNVESJALZGOEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	5
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	6.89
logP	6.7961
PSA	35.01
MR	116.333
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.09816
PM7_Total_Energy_ev	-4164.83731
PM7_Electronic_Energy_ev	-32991.66601
PM7_Dipole_Debye	2.65011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	421.1
PM7_COSMO_Volue_cubic_ang	461.52
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	3.6313777203482047
OPENEYE_Name	2-(4-butoxyphenyl)-6-chloro-4-phenyl-quinazoline
SMILES	c1ccc(cc1)c2c3cc(ccc3nc(n2)c4ccc(cc4)OCCCC)Cl
Canonical_SMILES	CCCCOc1ccc(cc1)c1nc2ccc(cc2c(n1)c1ccccc1)Cl
InChI	1/C24H21ClN2O/c1-2-3-15-28-20-12-9-18(10-13-20)24-26-22-14-11-19(25)16-21(22)23(27-24)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3
InChI_3D	1S/C24H21ClN2O/c1-2-3-15-28-20-12-9-18(10-13-20)24-26-22-14-11-19(25)16-21(22)23(27-24)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3
AuxInfo	1/0/N:21,22,23,1,2,3,4,5,6,7,11,9,10,8,24,12,14,15,18,17,13,16,19,20,28,25,26,27/E:(5,6)(7,8)(9,10)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s12;d4s5;s6d7;s8d13;s9d10;s11d12;s13s14;s15;;s21;s22;s23;s16d20;d19s20;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;/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;6.9447,7.0142,0;6.945,6.0142,0;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;6.4447,7.014,0;7.4447,7.0143,0;6.9446,7.5142,0;7.445,6.0143,0;6.445,6.014,0;7.4454,5.0143,0;6.4454,5.014,0;7.4457,4.0143,0;6.4457,4.014,0;
Duplicates	CHEMBL5192043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192043.sdf