CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12673 (10453)

Formula C₂₉H₂₃BrN₄O₂

MW 539.43

InChIKey ALANRBCCCQEPFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.39

logP 5.9529

PSA 69.9

MR 146.832

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.44571

PM7_Total_Energy_ev -5427.02885

PM7_Electronic_Energy_ev -49647.54531

PM7_Dipole_Debye 6.77069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -1.692

PM7_COSMO_Area_square_ang 502.56

PM7_COSMO_Volue_cubic_ang 580.16

PM7_Electron_Affinity_ev 1.692

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -5.3145

PM7_Electronigativity_ev 5.3145

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 3.898400310559006

OPENEYE_Name 1-[(2-bromoquinoxalin-6-yl)methyl]-4-(4-isopropylphenyl)-6-prop-2-ynoxy-quinazolin-2-one

SMILES C#CCOc1ccc2c(c1)c(nc(=O)n2Cc3ccc4c(c3)ncc(n4)Br)c5ccc(cc5)C(C)C

Canonical_SMILES C#CCOc1ccc2c(c1)c(nc(=O)n2Cc1ccc2c(c1)ncc(n2)Br)c1ccc(cc1)C(C)C

InChI 1/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3

InChI_3D 1S/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3

AuxInfo 1/0/N:1,25,26,2,7,5,6,3,4,10,8,9,27,12,11,13,28,29,17,16,14,21,15,18,19,20,22,23,24,36,30,31,32,33,34,35/E:(2,3)(6,7)(8,9)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;d9;;;;s3d4;s11;s5d6;s7d12;s8;s12s18;s9d15;s10d11;d13;s14s15;;;;s2;s17;s16s25s26;s13d19;d18s22;d23s24;s20s24s28;d24;s21s27;s22;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:-4.3187,-7.524,0;-3.454,-7.0216,0;-4.3263,-4.5224,0;-5.2001,-3.0235,0;-5.1947,-5.0286,0;-6.0685,-3.5297,0;;.8679,.5078,0;-.8567,-3.505,0;-.8585,-4.5106,0;-2.5943,-4.5178,0;.8679,-1.5035,0;3.4748,-1.0035,0;-4.3334,-3.5224,0;-2.602,-3.5163,0;-6.0702,-4.5349,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.7326,-3.011,0;-1.7273,-5.017,0;3.4735,.0022,0;-3.4695,-3.0187,0;-2.6057,-1.5085,0;-6.4305,-5.9024,0;-7.4378,-4.1746,0;-2.5893,-6.5193,0;-.8653,-1.5069,0;-6.9341,-5.0385,0;2.6038,-1.5046,0;2.6012,.5067,0;-3.4751,-2.0138,0;-1.7306,-2.0082,0;-2.6095,-.5085,0;-1.7246,-6.017,0;4.3394,.5024,0;-4.751,-7.7751,0;-3.8919,-4.7699,0;-5.2015,-2.5235,0;-5.1911,-5.5286,0;-6.5019,-3.2803,0;-.4337,.2487,0;.8679,1.0078,0;-.4248,-3.2533,0;-.4252,-4.7601,0;-3.0262,-4.7698,0;.8677,-2.0035,0;3.9078,-1.2536,0;-5.9985,-5.6506,0;-6.8625,-6.1543,0;-6.1787,-6.3344,0;-7.8697,-4.4264,0;-7.0058,-3.9228,0;-7.6896,-3.7427,0;-2.3381,-6.9517,0;-2.8404,-6.087,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-7.3661,-5.2903,0;

Duplicates DB12673

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12673.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12673.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12673.sdf

Formula	C₂₉H₂₃BrN₄O₂
MW	539.43
InChIKey	ALANRBCCCQEPFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.39
logP	5.9529
PSA	69.9
MR	146.832
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.44571
PM7_Total_Energy_ev	-5427.02885
PM7_Electronic_Energy_ev	-49647.54531
PM7_Dipole_Debye	6.77069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-1.692
PM7_COSMO_Area_square_ang	502.56
PM7_COSMO_Volue_cubic_ang	580.16
PM7_Electron_Affinity_ev	1.692
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-5.3145
PM7_Electronigativity_ev	5.3145
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	3.898400310559006
OPENEYE_Name	1-[(2-bromoquinoxalin-6-yl)methyl]-4-(4-isopropylphenyl)-6-prop-2-ynoxy-quinazolin-2-one
SMILES	C#CCOc1ccc2c(c1)c(nc(=O)n2Cc3ccc4c(c3)ncc(n4)Br)c5ccc(cc5)C(C)C
Canonical_SMILES	C#CCOc1ccc2c(c1)c(nc(=O)n2Cc1ccc2c(c1)ncc(n2)Br)c1ccc(cc1)C(C)C
InChI	1/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3
InChI_3D	1S/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3
AuxInfo	1/0/N:1,25,26,2,7,5,6,3,4,10,8,9,27,12,11,13,28,29,17,16,14,21,15,18,19,20,22,23,24,36,30,31,32,33,34,35/E:(2,3)(6,7)(8,9)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;d9;;;;s3d4;s11;s5d6;s7d12;s8;s12s18;s9d15;s10d11;d13;s14s15;;;;s2;s17;s16s25s26;s13d19;d18s22;d23s24;s20s24s28;d24;s21s27;s22;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:-4.3187,-7.524,0;-3.454,-7.0216,0;-4.3263,-4.5224,0;-5.2001,-3.0235,0;-5.1947,-5.0286,0;-6.0685,-3.5297,0;;.8679,.5078,0;-.8567,-3.505,0;-.8585,-4.5106,0;-2.5943,-4.5178,0;.8679,-1.5035,0;3.4748,-1.0035,0;-4.3334,-3.5224,0;-2.602,-3.5163,0;-6.0702,-4.5349,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.7326,-3.011,0;-1.7273,-5.017,0;3.4735,.0022,0;-3.4695,-3.0187,0;-2.6057,-1.5085,0;-6.4305,-5.9024,0;-7.4378,-4.1746,0;-2.5893,-6.5193,0;-.8653,-1.5069,0;-6.9341,-5.0385,0;2.6038,-1.5046,0;2.6012,.5067,0;-3.4751,-2.0138,0;-1.7306,-2.0082,0;-2.6095,-.5085,0;-1.7246,-6.017,0;4.3394,.5024,0;-4.751,-7.7751,0;-3.8919,-4.7699,0;-5.2015,-2.5235,0;-5.1911,-5.5286,0;-6.5019,-3.2803,0;-.4337,.2487,0;.8679,1.0078,0;-.4248,-3.2533,0;-.4252,-4.7601,0;-3.0262,-4.7698,0;.8677,-2.0035,0;3.9078,-1.2536,0;-5.9985,-5.6506,0;-6.8625,-6.1543,0;-6.1787,-6.3344,0;-7.8697,-4.4264,0;-7.0058,-3.9228,0;-7.6896,-3.7427,0;-2.3381,-6.9517,0;-2.8404,-6.087,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-7.3661,-5.2903,0;
Duplicates	DB12673
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12673.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12673.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12673.sdf