CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189886_s0 (2532027)

Formula C₂₁H₁₆BrClN₂

MW 411.73

InChIKey XLJUCFNYZGHTSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.82

logP 5.5891

PSA 15.6

MR 115.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.05205

PM7_Total_Energy_ev -3655.74839

PM7_Electronic_Energy_ev -29175.40089

PM7_Dipole_Debye 2.94146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 368.12

PM7_COSMO_Volue_cubic_ang 428.39

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 2.7465703420812115

OPENEYE_Name (2~{R})-2-(4-bromophenyl)-6-chloro-1-methyl-4-phenyl-2~{H}-quinazoline

SMILES c1ccc(cc1)C2=NC(N(c3c2cc(cc3)Cl)C)c4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)[C@H]1N=C(c2ccccc2)c2c(N1C)ccc(c2)Cl

InChI 1/C21H16BrClN2/c1-25-19-12-11-17(23)13-18(19)20(14-5-3-2-4-6-14)24-21(25)15-7-9-16(22)10-8-15/h2-13,21H,1H3

InChI_3D 1S/C21H16BrClN2/c1-25-19-12-11-17(23)13-18(19)20(14-5-3-2-4-6-14)24-21(25)15-7-9-16(22)10-8-15/h2-13,21H,1H3/t21-/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,10,11,9,8,12,13,15,18,17,14,16,19,20,25,24,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:41cCCCCCCCCCCCCCCCCCCCCCNNClBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;s7;;d4s5;s12;s6d7;s8d14;s9d12;s10d11;s13s14;s15;;d19s20;s16s20s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s21;s21;/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;5.0985,1.6032,0;4.7983,-.1056,0;.8679,1.5135,0;0,1.0056,0;6.0886,1.4293,0;5.7884,-.2795,0;.8679,-.4977,0;2.6037,-2.2489,0;1.7371,0,0;4.4584,.8349,0;1.7358,1.0056,0;;6.4385,.487,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;-.8653,-.5013,0;7.4234,.314,0;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;4.9265,2.0727,0;4.4766,-.4884,0;.8679,2.0135,0;-.4337,1.2543,0;6.4086,1.8135,0;5.9583,-.7498,0;.8677,-.9977,0;3.6445,1.4777,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;

Duplicates CHEMBL5189886_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189886_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189886_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189886_s0.sdf

Formula	C₂₁H₁₆BrClN₂
MW	411.73
InChIKey	XLJUCFNYZGHTSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.82
logP	5.5891
PSA	15.6
MR	115.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.05205
PM7_Total_Energy_ev	-3655.74839
PM7_Electronic_Energy_ev	-29175.40089
PM7_Dipole_Debye	2.94146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	368.12
PM7_COSMO_Volue_cubic_ang	428.39
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	2.7465703420812115
OPENEYE_Name	(2~{R})-2-(4-bromophenyl)-6-chloro-1-methyl-4-phenyl-2~{H}-quinazoline
SMILES	c1ccc(cc1)C2=NC(N(c3c2cc(cc3)Cl)C)c4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)[C@H]1N=C(c2ccccc2)c2c(N1C)ccc(c2)Cl
InChI	1/C21H16BrClN2/c1-25-19-12-11-17(23)13-18(19)20(14-5-3-2-4-6-14)24-21(25)15-7-9-16(22)10-8-15/h2-13,21H,1H3
InChI_3D	1S/C21H16BrClN2/c1-25-19-12-11-17(23)13-18(19)20(14-5-3-2-4-6-14)24-21(25)15-7-9-16(22)10-8-15/h2-13,21H,1H3/t21-/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,10,11,9,8,12,13,15,18,17,14,16,19,20,25,24,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:41cCCCCCCCCCCCCCCCCCCCCCNNClBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;s7;;d4s5;s12;s6d7;s8d14;s9d12;s10d11;s13s14;s15;;d19s20;s16s20s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s21;s21;/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;5.0985,1.6032,0;4.7983,-.1056,0;.8679,1.5135,0;0,1.0056,0;6.0886,1.4293,0;5.7884,-.2795,0;.8679,-.4977,0;2.6037,-2.2489,0;1.7371,0,0;4.4584,.8349,0;1.7358,1.0056,0;;6.4385,.487,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;-.8653,-.5013,0;7.4234,.314,0;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;4.9265,2.0727,0;4.4766,-.4884,0;.8679,2.0135,0;-.4337,1.2543,0;6.4086,1.8135,0;5.9583,-.7498,0;.8677,-.9977,0;3.6445,1.4777,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;
Duplicates	CHEMBL5189886_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189886_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189886_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189886_s0.sdf