CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03678 (3965)

Formula C₂₃H₁₉F₂N₃

MW 375.42

InChIKey WVGZKPGUHOZIJQ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 5.6135

PSA 37.81

MR 107.348

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.98652

PM7_Total_Energy_ev -4570.20559

PM7_Electronic_Energy_ev -35673.59019

PM7_Dipole_Debye 4.4922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 383.17

PM7_COSMO_Volue_cubic_ang 447.77

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 3.6012303356392517

OPENEYE_Name 6,7-difluoro-~{N}-[(1~{S})-1-methyl-2,2-diphenyl-ethyl]quinazolin-4-amine

SMILES c1ccc(cc1)C(c2ccccc2)C(C)Nc3c4cc(c(cc4ncn3)F)F

Canonical_SMILES C[C@@H](C(c1ccccc1)c1ccccc1)Nc1ncnc2c1cc(F)c(c2)F

InChI 1/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/f/h28H

InChI_3D 1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,23,15,16,14,18,19,17,22,20,27,28,24,25,26/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNNNFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;d7s8;d9s10;d12s14;s11;s12d18;s14;;s15s16;s21s22;d13s17;s13d20;s20s23;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s23;s26;/rC:1.0891,-6.8714,0;6.226,-5.4954,0;2.0892,-6.8744,0;.5867,-6.0068,0;6.229,-4.4954,0;5.3614,-5.9979,0;2.5918,-6.0039,0;1.0893,-5.1363,0;5.3585,-3.9927,0;4.4909,-5.4952,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;2.0945,-5.1304,0;4.4851,-4.4901,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.9697,-1.883,0;2.9696,-3.615,0;3.4697,-2.749,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;-.8653,-.5013,0;-.8675,1.5031,0;.8391,-7.3044,0;6.659,-5.7454,0;2.3385,-7.3078,0;.0867,-6.0075,0;6.6624,-4.246,0;5.3621,-6.4979,0;3.0918,-6.0054,0;.8381,-4.704,0;5.36,-3.4927,0;4.0586,-5.7464,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;4.4027,-2.133,0;3.5367,-1.6329,0;4.2198,-1.45,0;2.5366,-3.3649,0;3.9026,-2.999,0;2.1706,-2.4989,0;

Duplicates DB03678

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03678.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03678.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03678.sdf

Formula	C₂₃H₁₉F₂N₃
MW	375.42
InChIKey	WVGZKPGUHOZIJQ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	5.6135
PSA	37.81
MR	107.348
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.98652
PM7_Total_Energy_ev	-4570.20559
PM7_Electronic_Energy_ev	-35673.59019
PM7_Dipole_Debye	4.4922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	383.17
PM7_COSMO_Volue_cubic_ang	447.77
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	3.6012303356392517
OPENEYE_Name	6,7-difluoro-~{N}-[(1~{S})-1-methyl-2,2-diphenyl-ethyl]quinazolin-4-amine
SMILES	c1ccc(cc1)C(c2ccccc2)C(C)Nc3c4cc(c(cc4ncn3)F)F
Canonical_SMILES	C[C@@H](C(c1ccccc1)c1ccccc1)Nc1ncnc2c1cc(F)c(c2)F
InChI	1/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/f/h28H
InChI_3D	1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,23,15,16,14,18,19,17,22,20,27,28,24,25,26/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNNNFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;d7s8;d9s10;d12s14;s11;s12d18;s14;;s15s16;s21s22;d13s17;s13d20;s20s23;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s23;s26;/rC:1.0891,-6.8714,0;6.226,-5.4954,0;2.0892,-6.8744,0;.5867,-6.0068,0;6.229,-4.4954,0;5.3614,-5.9979,0;2.5918,-6.0039,0;1.0893,-5.1363,0;5.3585,-3.9927,0;4.4909,-5.4952,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;2.0945,-5.1304,0;4.4851,-4.4901,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.9697,-1.883,0;2.9696,-3.615,0;3.4697,-2.749,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;-.8653,-.5013,0;-.8675,1.5031,0;.8391,-7.3044,0;6.659,-5.7454,0;2.3385,-7.3078,0;.0867,-6.0075,0;6.6624,-4.246,0;5.3621,-6.4979,0;3.0918,-6.0054,0;.8381,-4.704,0;5.36,-3.4927,0;4.0586,-5.7464,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;4.4027,-2.133,0;3.5367,-1.6329,0;4.2198,-1.45,0;2.5366,-3.3649,0;3.9026,-2.999,0;2.1706,-2.4989,0;
Duplicates	DB03678
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03678.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03678.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03678.sdf