CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198857 (2541803)

Formula C₁₉H₁₆FN₃O

MW 321.35

InChIKey MMRAFDGIJQXPRA-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.2203

PSA 61.03

MR 91.5764

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.9723

PM7_Total_Energy_ev -3868.60848

PM7_Electronic_Energy_ev -27961.03057

PM7_Dipole_Debye 3.95476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 332.34

PM7_COSMO_Volue_cubic_ang 368.98

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.0114839494762786

OPENEYE_Name 9-fluoro-4-(3-methoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

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

Canonical_SMILES COc1cccc(c1)c1nc(N)nc2c1CCc1c2cc(cc1)F

InChI 1/C19H16FN3O/c1-24-14-4-2-3-12(9-14)17-15-8-6-11-5-7-13(20)10-16(11)18(15)23-19(21)22-17/h2-5,7,9-10H,6,8H2,1H3,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C19H16FN3O/c1-24-14-4-2-3-12(9-14)17-15-8-6-11-5-7-13(20)10-16(11)18(15)23-19(21)22-17/h2-5,7,9-10H,6,8H2,1H3,(H2,21,22,23)

AuxInfo 1/1/N:19,1,2,4,3,17,5,18,6,7,10,8,13,12,11,9,14,15,16,24,22,20,21,23/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d9;;d4s6;s5d7;s8d11;s9s11;;s10;s11s17;;s14d16;d15s16;s16;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s19;s22;s22;/rC:-6.8937,3.2909,0;-6.396,2.4235,0;-.5031,.8809,0;-6.3863,4.1586,0;;-4.8886,3.2829,0;-1.5202,-.8698,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.3812,4.159,0;-.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;-5.3716,5.891,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-4.8764,5.0223,0;-.0122,-1.7435,0;-7.3937,3.2929,0;-6.6484,1.9919,0;-.2525,1.3136,0;-6.6352,4.5923,0;.5,-.0019,0;-4.3886,3.2786,0;-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;-5.806,5.6434,0;-4.9372,6.1386,0;-5.6192,6.3254,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;

Duplicates CHEMBL5198857

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198857.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198857.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198857.sdf

Formula	C₁₉H₁₆FN₃O
MW	321.35
InChIKey	MMRAFDGIJQXPRA-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.2203
PSA	61.03
MR	91.5764
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.9723
PM7_Total_Energy_ev	-3868.60848
PM7_Electronic_Energy_ev	-27961.03057
PM7_Dipole_Debye	3.95476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	332.34
PM7_COSMO_Volue_cubic_ang	368.98
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.0114839494762786
OPENEYE_Name	9-fluoro-4-(3-methoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILES	c1cc(cc(c1)OC)c2c3c(nc(n2)N)-c4cc(ccc4CC3)F
Canonical_SMILES	COc1cccc(c1)c1nc(N)nc2c1CCc1c2cc(cc1)F
InChI	1/C19H16FN3O/c1-24-14-4-2-3-12(9-14)17-15-8-6-11-5-7-13(20)10-16(11)18(15)23-19(21)22-17/h2-5,7,9-10H,6,8H2,1H3,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C19H16FN3O/c1-24-14-4-2-3-12(9-14)17-15-8-6-11-5-7-13(20)10-16(11)18(15)23-19(21)22-17/h2-5,7,9-10H,6,8H2,1H3,(H2,21,22,23)
AuxInfo	1/1/N:19,1,2,4,3,17,5,18,6,7,10,8,13,12,11,9,14,15,16,24,22,20,21,23/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d9;;d4s6;s5d7;s8d11;s9s11;;s10;s11s17;;s14d16;d15s16;s16;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s19;s22;s22;/rC:-6.8937,3.2909,0;-6.396,2.4235,0;-.5031,.8809,0;-6.3863,4.1586,0;;-4.8886,3.2829,0;-1.5202,-.8698,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.3812,4.159,0;-.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;-5.3716,5.891,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-4.8764,5.0223,0;-.0122,-1.7435,0;-7.3937,3.2929,0;-6.6484,1.9919,0;-.2525,1.3136,0;-6.6352,4.5923,0;.5,-.0019,0;-4.3886,3.2786,0;-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;-5.806,5.6434,0;-4.9372,6.1386,0;-5.6192,6.3254,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;
Duplicates	CHEMBL5198857
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198857.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198857.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198857.sdf