CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190856 (2533117)

Formula C₁₈H₁₅BrN₄O

MW 383.25

InChIKey VUVBUARAWRLFNA-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.2387

PSA 73.92

MR 97.1134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.29919

PM7_Total_Energy_ev -3675.14217

PM7_Electronic_Energy_ev -27932.56483

PM7_Dipole_Debye 2.4717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 342.93

PM7_COSMO_Volue_cubic_ang 384.52

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 3.2219810993310616

OPENEYE_Name 9-bromo-4-(6-methoxy-2-pyridyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

SMILES c1cc(nc(c1)OC)c2c3c(nc(n2)N)-c4cc(ccc4CC3)Br

Canonical_SMILES COc1cccc(n1)c1nc(N)nc2c1CCc1c2cc(cc1)Br

InChI 1/C18H15BrN4O/c1-24-15-4-2-3-14(21-15)17-12-8-6-10-5-7-11(19)9-13(10)16(12)22-18(20)23-17/h2-5,7,9H,6,8H2,1H3,(H2,20,22,23)/f/h20H2

InChI_3D 1S/C18H15BrN4O/c1-24-15-4-2-3-14(21-15)17-12-8-6-10-5-7-11(19)9-13(10)16(12)22-18(20)23-17/h2-5,7,9H,6,8H2,1H3,(H2,20,22,23)

AuxInfo 1/1/N:18,1,4,5,2,16,3,17,6,8,10,9,7,11,14,12,13,15,24,22,19,20,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;s2d7;;s3d6;s4;s7d9;s9s11;d5;;s8;s9s16;;d11s14;s12d15;d13s15;s15;s14s18;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s22;s22;/rC:-6.5247,2.6365,0;-.5031,.8809,0;;-6.0307,1.767,0;-6.0237,3.502,0;-1.5202,-.8698,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-.5086,-.8754,0;-5.0255,1.763,0;-3.0336,.0142,0;-4.5316,.8935,0;-5.0186,3.498,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.0211,1.761,0;-5.0167,5.23,0;-4.5144,2.6284,0;-3.5356,-.8539,0;-5.0414,.0275,0;-5.049,-1.7089,0;-4.5176,4.3635,0;-.0122,-1.7435,0;-7.0247,2.6386,0;-.2525,1.3136,0;.5,-.0019,0;-6.2831,1.3354,0;-6.2726,3.9357,0;-1.772,-1.3018,0;-2.0979,2.2528,0;-1.5418,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-5.45,4.9805,0;-4.5834,5.4796,0;-5.2662,5.6633,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;

Duplicates CHEMBL5190856

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190856.sdf

Formula	C₁₈H₁₅BrN₄O
MW	383.25
InChIKey	VUVBUARAWRLFNA-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.2387
PSA	73.92
MR	97.1134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.29919
PM7_Total_Energy_ev	-3675.14217
PM7_Electronic_Energy_ev	-27932.56483
PM7_Dipole_Debye	2.4717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	342.93
PM7_COSMO_Volue_cubic_ang	384.52
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	3.2219810993310616
OPENEYE_Name	9-bromo-4-(6-methoxy-2-pyridyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILES	c1cc(nc(c1)OC)c2c3c(nc(n2)N)-c4cc(ccc4CC3)Br
Canonical_SMILES	COc1cccc(n1)c1nc(N)nc2c1CCc1c2cc(cc1)Br
InChI	1/C18H15BrN4O/c1-24-15-4-2-3-14(21-15)17-12-8-6-10-5-7-11(19)9-13(10)16(12)22-18(20)23-17/h2-5,7,9H,6,8H2,1H3,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C18H15BrN4O/c1-24-15-4-2-3-14(21-15)17-12-8-6-10-5-7-11(19)9-13(10)16(12)22-18(20)23-17/h2-5,7,9H,6,8H2,1H3,(H2,20,22,23)
AuxInfo	1/1/N:18,1,4,5,2,16,3,17,6,8,10,9,7,11,14,12,13,15,24,22,19,20,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;s2d7;;s3d6;s4;s7d9;s9s11;d5;;s8;s9s16;;d11s14;s12d15;d13s15;s15;s14s18;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s22;s22;/rC:-6.5247,2.6365,0;-.5031,.8809,0;;-6.0307,1.767,0;-6.0237,3.502,0;-1.5202,-.8698,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-.5086,-.8754,0;-5.0255,1.763,0;-3.0336,.0142,0;-4.5316,.8935,0;-5.0186,3.498,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.0211,1.761,0;-5.0167,5.23,0;-4.5144,2.6284,0;-3.5356,-.8539,0;-5.0414,.0275,0;-5.049,-1.7089,0;-4.5176,4.3635,0;-.0122,-1.7435,0;-7.0247,2.6386,0;-.2525,1.3136,0;.5,-.0019,0;-6.2831,1.3354,0;-6.2726,3.9357,0;-1.772,-1.3018,0;-2.0979,2.2528,0;-1.5418,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-5.45,4.9805,0;-4.5834,5.4796,0;-5.2662,5.6633,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;
Duplicates	CHEMBL5190856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190856.sdf