CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196899_s0 (2539748)

Formula C₂₀H₁₅BrN₂

MW 363.26

InChIKey RUXTWQUMUIHDBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 4.9844

PSA 24.39

MR 105.22

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.88419

PM7_Total_Energy_ev -3252.47033

PM7_Electronic_Energy_ev -24499.32318

PM7_Dipole_Debye 3.12109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 339.91

PM7_COSMO_Volue_cubic_ang 380.63

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.5644883130718137

OPENEYE_Name (2~{R})-2-(4-bromophenyl)-4-phenyl-1,2-dihydroquinazoline

SMILES c1ccc(cc1)C2=NC(Nc3c2cccc3)c4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)[C@@H]1Nc2ccccc2C(=N1)c1ccccc1

InChI 1/C20H15BrN2/c21-16-12-10-15(11-13-16)20-22-18-9-5-4-8-17(18)19(23-20)14-6-2-1-3-7-14/h1-13,20,22H

InChI_3D 1S/C20H15BrN2/c21-16-12-10-15(11-13-16)20-22-18-9-5-4-8-17(18)19(23-20)14-6-2-1-3-7-14/h1-13,20,22H/t20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,16,18,15,17,19,20,23,22,21/E:(2,3)(6,7)(10,11)(12,13)/rA:38cCCCCCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;d11s15;s12d13;s14s15;s16;d19s20;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s22;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;;0,1.0056,0;1.7361,-2.7565,0;3.4711,-2.7567,0;.8679,-.4977,0;5.0985,1.6032,0;4.7983,-.1056,0;.8679,1.5135,0;6.0885,1.4293,0;5.7884,-.2795,0;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;3.4748,.0023,0;2.6012,1.5123,0;7.4234,.314,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.5078,0;3.9049,-2.508,0;.8677,-.9977,0;4.9265,2.0727,0;4.4766,-.4884,0;.8679,2.0135,0;6.4086,1.8135,0;5.9583,-.7498,0;3.6445,1.4777,0;2.5998,2.0123,0;

Duplicates CHEMBL5196899_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196899_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196899_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196899_s0.sdf

Formula	C₂₀H₁₅BrN₂
MW	363.26
InChIKey	RUXTWQUMUIHDBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	4.9844
PSA	24.39
MR	105.22
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.88419
PM7_Total_Energy_ev	-3252.47033
PM7_Electronic_Energy_ev	-24499.32318
PM7_Dipole_Debye	3.12109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	339.91
PM7_COSMO_Volue_cubic_ang	380.63
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.5644883130718137
OPENEYE_Name	(2~{R})-2-(4-bromophenyl)-4-phenyl-1,2-dihydroquinazoline
SMILES	c1ccc(cc1)C2=NC(Nc3c2cccc3)c4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)[C@@H]1Nc2ccccc2C(=N1)c1ccccc1
InChI	1/C20H15BrN2/c21-16-12-10-15(11-13-16)20-22-18-9-5-4-8-17(18)19(23-20)14-6-2-1-3-7-14/h1-13,20,22H
InChI_3D	1S/C20H15BrN2/c21-16-12-10-15(11-13-16)20-22-18-9-5-4-8-17(18)19(23-20)14-6-2-1-3-7-14/h1-13,20,22H/t20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,16,18,15,17,19,20,23,22,21/E:(2,3)(6,7)(10,11)(12,13)/rA:38cCCCCCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;d11s15;s12d13;s14s15;s16;d19s20;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s22;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;;0,1.0056,0;1.7361,-2.7565,0;3.4711,-2.7567,0;.8679,-.4977,0;5.0985,1.6032,0;4.7983,-.1056,0;.8679,1.5135,0;6.0885,1.4293,0;5.7884,-.2795,0;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;3.4748,.0023,0;2.6012,1.5123,0;7.4234,.314,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.5078,0;3.9049,-2.508,0;.8677,-.9977,0;4.9265,2.0727,0;4.4766,-.4884,0;.8679,2.0135,0;6.4086,1.8135,0;5.9583,-.7498,0;3.6445,1.4777,0;2.5998,2.0123,0;
Duplicates	CHEMBL5196899_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196899_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196899_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196899_s0.sdf