CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199013 (2541960)

Formula C₁₈H₁₅BrN₄O

MW 383.25

InChIKey URHOKDBDSLBVNC-HPHMPNDVNA-N

Entry_Date 2023-10-01

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 2.53

logP 4.2387

PSA 73.92

MR 97.1134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.87897

PM7_Total_Energy_ev -3675.00659

PM7_Electronic_Energy_ev -27567.62298

PM7_Dipole_Debye 3.44951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 345.19

PM7_COSMO_Volue_cubic_ang 383.37

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.1569531423976245

OPENEYE_Name 9-bromo-4-(5-methoxy-3-pyridyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

SMILES c1cc(cc-2c1CCc3c2nc(nc3c4cc(cnc4)OC)N)Br

Canonical_SMILES COc1cncc(c1)c1nc(N)nc2c1CCc1c2cc(cc1)Br

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

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

AuxInfo 1/1/N:18,1,16,2,17,3,4,5,6,9,7,12,11,10,8,13,14,15,24,22,19,20,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s4;s1d8;;s3d6;s2d4;s7d10;s8s10;;s9;s10s16;;d5s6;s13d15;d14s15;s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s22;s22;/rC:-.5031,.8809,0;;-4.8912,3.2784,0;-1.5202,-.8698,0;-6.4012,2.4236,0;-6.3865,4.1585,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.3814,4.1501,0;-.5086,-.8754,0;-4.5316,.8935,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.0211,1.761,0;-5.3643,5.882,0;-6.9015,3.2953,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-4.8728,5.0111,0;-.0122,-1.7435,0;-.2525,1.3136,0;.5,-.0019,0;-4.3912,3.2742,0;-1.772,-1.3018,0;-6.6535,1.992,0;-6.6316,4.5944,0;-2.0979,2.2528,0;-1.5418,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-5.7997,5.6363,0;-4.9288,6.1277,0;-5.61,6.3175,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;

Duplicates CHEMBL5199013

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199013.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199013.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199013.sdf

Formula	C₁₈H₁₅BrN₄O
MW	383.25
InChIKey	URHOKDBDSLBVNC-HPHMPNDVNA-N
Entry_Date	2023-10-01
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	2.53
logP	4.2387
PSA	73.92
MR	97.1134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.87897
PM7_Total_Energy_ev	-3675.00659
PM7_Electronic_Energy_ev	-27567.62298
PM7_Dipole_Debye	3.44951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	345.19
PM7_COSMO_Volue_cubic_ang	383.37
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.1569531423976245
OPENEYE_Name	9-bromo-4-(5-methoxy-3-pyridyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILES	c1cc(cc-2c1CCc3c2nc(nc3c4cc(cnc4)OC)N)Br
Canonical_SMILES	COc1cncc(c1)c1nc(N)nc2c1CCc1c2cc(cc1)Br
InChI	1/C18H15BrN4O/c1-24-13-6-11(8-21-9-13)16-14-5-3-10-2-4-12(19)7-15(10)17(14)23-18(20)22-16/h2,4,6-9H,3,5H2,1H3,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C18H15BrN4O/c1-24-13-6-11(8-21-9-13)16-14-5-3-10-2-4-12(19)7-15(10)17(14)23-18(20)22-16/h2,4,6-9H,3,5H2,1H3,(H2,20,22,23)
AuxInfo	1/1/N:18,1,16,2,17,3,4,5,6,9,7,12,11,10,8,13,14,15,24,22,19,20,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s4;s1d8;;s3d6;s2d4;s7d10;s8s10;;s9;s10s16;;d5s6;s13d15;d14s15;s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s22;s22;/rC:-.5031,.8809,0;;-4.8912,3.2784,0;-1.5202,-.8698,0;-6.4012,2.4236,0;-6.3865,4.1585,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.3814,4.1501,0;-.5086,-.8754,0;-4.5316,.8935,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.0211,1.761,0;-5.3643,5.882,0;-6.9015,3.2953,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-4.8728,5.0111,0;-.0122,-1.7435,0;-.2525,1.3136,0;.5,-.0019,0;-4.3912,3.2742,0;-1.772,-1.3018,0;-6.6535,1.992,0;-6.6316,4.5944,0;-2.0979,2.2528,0;-1.5418,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-5.7997,5.6363,0;-4.9288,6.1277,0;-5.61,6.3175,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;
Duplicates	CHEMBL5199013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199013.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199013.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199013.sdf