CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187982 (2529923)

Formula C₂₀H₁₅F₄N₃O

MW 389.36

InChIKey UJXSPOKIWBVXAN-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

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 3.95

logP 5.2391

PSA 61.03

MR 96.5784

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.58059

PM7_Total_Energy_ev -5375.74476

PM7_Electronic_Energy_ev -37864.37511

PM7_Dipole_Debye 4.66956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 368.88

PM7_COSMO_Volue_cubic_ang 412.49

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 3.217175609155796

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

SMILES c1cc(c(cc1c2c3c(nc(n2)N)-c4cc(ccc4CC3)F)C(F)(F)F)OC

Canonical_SMILES COc1ccc(cc1C(F)(F)F)c1nc(N)nc2c1CCc1c2cc(cc1)F

InChI 1/C20H15F4N3O/c1-28-16-7-4-11(8-15(16)20(22,23)24)17-13-6-3-10-2-5-12(21)9-14(10)18(13)27-19(25)26-17/h2,4-5,7-9H,3,6H2,1H3,(H2,25,26,27)/f/h25H2

InChI_3D 1S/C20H15F4N3O/c1-28-16-7-4-11(8-15(16)20(22,23)24)17-13-6-3-10-2-5-12(21)9-14(10)18(13)27-19(25)26-17/h2,4-5,7-9H,3,6H2,1H3,(H2,25,26,27)

AuxInfo 1/1/N:19,2,17,1,4,18,3,5,6,9,7,13,10,8,11,12,14,15,16,20,25,26,27,28,23,21,22,24/E:(22,23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOFFFFHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6;s2d8;;s5;s3d11;s4d6;s7d10;s8s10;;s9;s10s17;;s11;s14d16;d15s16;s16;s12s19;s13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s19;s23;s23;/rC:-6.396,2.4192,0;-.5031,.8809,0;-6.8925,3.2932,0;;-4.8875,3.2762,0;-1.5202,-.8698,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.384,4.1502,0;-6.389,4.1631,0;-.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;-7.8829,5.0396,0;-4.8754,5.0112,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-6.883,5.0326,0;-.0122,-1.7435,0;-5.7364,5.5198,0;-4.0144,4.5026,0;-4.3668,5.8722,0;-6.6484,1.9876,0;-.2525,1.3136,0;-7.3925,3.2952,0;.5,-.0019,0;-4.3875,3.272,0;-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;-7.8864,4.5396,0;-7.8795,5.5396,0;-8.3829,5.0431,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;

Duplicates CHEMBL5187982

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187982.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187982.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187982.sdf

Formula	C₂₀H₁₅F₄N₃O
MW	389.36
InChIKey	UJXSPOKIWBVXAN-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
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	3.95
logP	5.2391
PSA	61.03
MR	96.5784
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.58059
PM7_Total_Energy_ev	-5375.74476
PM7_Electronic_Energy_ev	-37864.37511
PM7_Dipole_Debye	4.66956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	368.88
PM7_COSMO_Volue_cubic_ang	412.49
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	3.217175609155796
OPENEYE_Name	9-fluoro-4-[4-methoxy-3-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILES	c1cc(c(cc1c2c3c(nc(n2)N)-c4cc(ccc4CC3)F)C(F)(F)F)OC
Canonical_SMILES	COc1ccc(cc1C(F)(F)F)c1nc(N)nc2c1CCc1c2cc(cc1)F
InChI	1/C20H15F4N3O/c1-28-16-7-4-11(8-15(16)20(22,23)24)17-13-6-3-10-2-5-12(21)9-14(10)18(13)27-19(25)26-17/h2,4-5,7-9H,3,6H2,1H3,(H2,25,26,27)/f/h25H2
InChI_3D	1S/C20H15F4N3O/c1-28-16-7-4-11(8-15(16)20(22,23)24)17-13-6-3-10-2-5-12(21)9-14(10)18(13)27-19(25)26-17/h2,4-5,7-9H,3,6H2,1H3,(H2,25,26,27)
AuxInfo	1/1/N:19,2,17,1,4,18,3,5,6,9,7,13,10,8,11,12,14,15,16,20,25,26,27,28,23,21,22,24/E:(22,23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOFFFFHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6;s2d8;;s5;s3d11;s4d6;s7d10;s8s10;;s9;s10s17;;s11;s14d16;d15s16;s16;s12s19;s13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s19;s23;s23;/rC:-6.396,2.4192,0;-.5031,.8809,0;-6.8925,3.2932,0;;-4.8875,3.2762,0;-1.5202,-.8698,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.384,4.1502,0;-6.389,4.1631,0;-.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;-7.8829,5.0396,0;-4.8754,5.0112,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-6.883,5.0326,0;-.0122,-1.7435,0;-5.7364,5.5198,0;-4.0144,4.5026,0;-4.3668,5.8722,0;-6.6484,1.9876,0;-.2525,1.3136,0;-7.3925,3.2952,0;.5,-.0019,0;-4.3875,3.272,0;-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;-7.8864,4.5396,0;-7.8795,5.5396,0;-8.3829,5.0431,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;
Duplicates	CHEMBL5187982
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187982.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187982.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187982.sdf