CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15431_p7 (12461)

Formula C₂₁H₂₀ClF₃N₅O

MW 450.87

InChIKey HXAUJHZZPCBFPN-MKLSPIHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.1852

PSA 85.34

MR 116.325

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.663

PM7_Total_Energy_ev -5732.2863

PM7_Electronic_Energy_ev -45355.93666

PM7_Dipole_Debye 17.85565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.635

PM7_LUMO_Energy_ev -4.19

PM7_COSMO_Area_square_ang 422.67

PM7_COSMO_Volue_cubic_ang 489.63

PM7_Electron_Affinity_ev 4.19

PM7_Ionization_Energy_ev 11.635

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -7.9125

PM7_Electronigativity_ev 7.9125

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 8.409356111484218

OPENEYE_Name 4-[[(1~{S})-2-(azetidin-1-ium-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

SMILES c1cc2c(c(c1)C(=O)N)ncnc2NC(c3ccc(c(c3)C(F)(F)F)Cl)C[NH+]4CCC4

Canonical_SMILES NC(=O)c1cccc2c1ncnc2N[C@@H](c1ccc(c(c1)C(F)(F)F)Cl)C[NH+]1CCC1

InChI 1/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/p+1/fC21H20ClF3N5O/h29-30H,26H2/q+1

InChI_3D 1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/p+1/t17-/m1/s1

AuxInfo 1/1/N:1,16,3,2,4,5,17,18,6,19,7,10,9,8,11,13,20,12,15,14,21,31,28,29,30,25,22,23,26,24,27/E:(7,8)(23,24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4d6;s6;d8s9;s5d11;s8;s9;;s16;s16;;s10s19;s11;d7s12;s7d14;s17s18s19;s15;s14s20;d15;s21;s21;s21;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s25;s26;s24;/rC:;.8679,-.4977,0;0,1.0056,0;5.8498,-2.3716,0;6.7203,-2.8743,0;4.9822,-3.8741,0;3.4735,1.0079,0;1.7371,0,0;.8679,1.5135,0;4.9852,-2.8741,0;5.8527,-4.3768,0;1.7358,1.0056,0;6.7262,-3.8794,0;2.6038,-.4989,0;.8679,2.5135,0;.7286,-4.7463,0;1.2286,-3.8804,0;1.5945,-5.2463,0;2.9696,-2.865,0;3.4697,-1.999,0;5.8497,-5.3768,0;2.6012,1.5123,0;3.4748,.0023,0;2.0945,-4.3804,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;6.8497,-5.3798,0;4.8497,-5.3737,0;5.8466,-6.3768,0;7.5922,-4.3795,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;5.8491,-1.8716,0;7.1526,-2.623,0;4.5488,-4.1234,0;3.9064,1.258,0;.4786,-5.1793,0;.2956,-4.4963,0;.7956,-3.6304,0;1.4787,-3.4474,0;2.0275,-5.4964,0;1.3445,-5.6793,0;2.5367,-2.6149,0;3.4026,-3.115,0;3.7197,-1.566,0;-.4311,2.7635,0;.0019,3.5135,0;2.1707,-1.7489,0;2.5275,-4.6305,0;

Duplicates DB15431_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p7.sdf

Formula	C₂₁H₂₀ClF₃N₅O
MW	450.87
InChIKey	HXAUJHZZPCBFPN-MKLSPIHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.1852
PSA	85.34
MR	116.325
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.663
PM7_Total_Energy_ev	-5732.2863
PM7_Electronic_Energy_ev	-45355.93666
PM7_Dipole_Debye	17.85565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.635
PM7_LUMO_Energy_ev	-4.19
PM7_COSMO_Area_square_ang	422.67
PM7_COSMO_Volue_cubic_ang	489.63
PM7_Electron_Affinity_ev	4.19
PM7_Ionization_Energy_ev	11.635
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-7.9125
PM7_Electronigativity_ev	7.9125
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	8.409356111484218
OPENEYE_Name	4-[[(1~{S})-2-(azetidin-1-ium-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILES	c1cc2c(c(c1)C(=O)N)ncnc2NC(c3ccc(c(c3)C(F)(F)F)Cl)C[NH+]4CCC4
Canonical_SMILES	NC(=O)c1cccc2c1ncnc2N[C@@H](c1ccc(c(c1)C(F)(F)F)Cl)C[NH+]1CCC1
InChI	1/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/p+1/fC21H20ClF3N5O/h29-30H,26H2/q+1
InChI_3D	1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/p+1/t17-/m1/s1
AuxInfo	1/1/N:1,16,3,2,4,5,17,18,6,19,7,10,9,8,11,13,20,12,15,14,21,31,28,29,30,25,22,23,26,24,27/E:(7,8)(23,24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4d6;s6;d8s9;s5d11;s8;s9;;s16;s16;;s10s19;s11;d7s12;s7d14;s17s18s19;s15;s14s20;d15;s21;s21;s21;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s25;s26;s24;/rC:;.8679,-.4977,0;0,1.0056,0;5.8498,-2.3716,0;6.7203,-2.8743,0;4.9822,-3.8741,0;3.4735,1.0079,0;1.7371,0,0;.8679,1.5135,0;4.9852,-2.8741,0;5.8527,-4.3768,0;1.7358,1.0056,0;6.7262,-3.8794,0;2.6038,-.4989,0;.8679,2.5135,0;.7286,-4.7463,0;1.2286,-3.8804,0;1.5945,-5.2463,0;2.9696,-2.865,0;3.4697,-1.999,0;5.8497,-5.3768,0;2.6012,1.5123,0;3.4748,.0023,0;2.0945,-4.3804,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;6.8497,-5.3798,0;4.8497,-5.3737,0;5.8466,-6.3768,0;7.5922,-4.3795,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;5.8491,-1.8716,0;7.1526,-2.623,0;4.5488,-4.1234,0;3.9064,1.258,0;.4786,-5.1793,0;.2956,-4.4963,0;.7956,-3.6304,0;1.4787,-3.4474,0;2.0275,-5.4964,0;1.3445,-5.6793,0;2.5367,-2.6149,0;3.4026,-3.115,0;3.7197,-1.566,0;-.4311,2.7635,0;.0019,3.5135,0;2.1707,-1.7489,0;2.5275,-4.6305,0;
Duplicates	DB15431_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p7.sdf