CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15431_p0 (12460)

Formula C₂₁H₁₉ClF₃N₅O

MW 449.87

InChIKey HXAUJHZZPCBFPN-QBBGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.971

PSA 84.14

MR 115.363

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.754

PM7_Total_Energy_ev -5725.21089

PM7_Electronic_Energy_ev -45472.03281

PM7_Dipole_Debye 9.34005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -1.572

PM7_COSMO_Area_square_ang 418.82

PM7_COSMO_Volue_cubic_ang 485.42

PM7_Electron_Affinity_ev 1.572

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -5.5285

PM7_Electronigativity_ev 5.5285

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.862544199418678

OPENEYE_Name 4-[[(1~{S})-2-(azetidin-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)CN4CCC4

Canonical_SMILES NC(=O)c1cccc2c1ncnc2N[C@@H](c1ccc(c(c1)C(F)(F)F)Cl)CN1CCC1

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)/f/h29H,26H2

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)/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:50cCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFClHHHHHHHHHHHHHHHHHHH/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;/rC:;.8679,-.4977,0;0,1.0056,0;3.097,-5.1291,0;2.5943,-5.9996,0;1.5945,-4.2615,0;3.4735,1.0079,0;1.7371,0,0;.8679,1.5135,0;2.5945,-4.2644,0;1.0918,-5.132,0;1.7358,1.0056,0;1.5892,-6.0054,0;2.6038,-.4989,0;.8679,2.5135,0;6.0603,-3.0902,0;5.0944,-3.3489,0;5.8016,-2.1243,0;3.9697,-1.883,0;3.4697,-2.749,0;.0919,-5.1289,0;2.6012,1.5123,0;3.4748,.0023,0;4.8357,-2.383,0;.0019,3.0135,0;2.6037,-2.2489,0;1.7339,3.0135,0;.0888,-6.1289,0;.0949,-4.1289,0;-.9081,-5.1259,0;1.0891,-6.8714,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;3.597,-5.1284,0;2.8456,-6.4319,0;1.3452,-3.8281,0;3.9064,1.258,0;6.5433,-2.9608,0;6.1897,-3.5732,0;5.2238,-3.8319,0;4.6115,-3.4783,0;5.6722,-1.6413,0;6.2845,-1.9949,0;4.2198,-1.45,0;3.5367,-1.6329,0;3.9026,-2.999,0;-.4311,2.7635,0;.0019,3.5135,0;2.1706,-2.4989,0;

Duplicates DB15431_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p0.sdf

Formula	C₂₁H₁₉ClF₃N₅O
MW	449.87
InChIKey	HXAUJHZZPCBFPN-QBBGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.971
PSA	84.14
MR	115.363
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.754
PM7_Total_Energy_ev	-5725.21089
PM7_Electronic_Energy_ev	-45472.03281
PM7_Dipole_Debye	9.34005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-1.572
PM7_COSMO_Area_square_ang	418.82
PM7_COSMO_Volue_cubic_ang	485.42
PM7_Electron_Affinity_ev	1.572
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-5.5285
PM7_Electronigativity_ev	5.5285
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.862544199418678
OPENEYE_Name	4-[[(1~{S})-2-(azetidin-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)CN4CCC4
Canonical_SMILES	NC(=O)c1cccc2c1ncnc2N[C@@H](c1ccc(c(c1)C(F)(F)F)Cl)CN1CCC1
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)/f/h29H,26H2
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)/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:50cCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFClHHHHHHHHHHHHHHHHHHH/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;/rC:;.8679,-.4977,0;0,1.0056,0;3.097,-5.1291,0;2.5943,-5.9996,0;1.5945,-4.2615,0;3.4735,1.0079,0;1.7371,0,0;.8679,1.5135,0;2.5945,-4.2644,0;1.0918,-5.132,0;1.7358,1.0056,0;1.5892,-6.0054,0;2.6038,-.4989,0;.8679,2.5135,0;6.0603,-3.0902,0;5.0944,-3.3489,0;5.8016,-2.1243,0;3.9697,-1.883,0;3.4697,-2.749,0;.0919,-5.1289,0;2.6012,1.5123,0;3.4748,.0023,0;4.8357,-2.383,0;.0019,3.0135,0;2.6037,-2.2489,0;1.7339,3.0135,0;.0888,-6.1289,0;.0949,-4.1289,0;-.9081,-5.1259,0;1.0891,-6.8714,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;3.597,-5.1284,0;2.8456,-6.4319,0;1.3452,-3.8281,0;3.9064,1.258,0;6.5433,-2.9608,0;6.1897,-3.5732,0;5.2238,-3.8319,0;4.6115,-3.4783,0;5.6722,-1.6413,0;6.2845,-1.9949,0;4.2198,-1.45,0;3.5367,-1.6329,0;3.9026,-2.999,0;-.4311,2.7635,0;.0019,3.5135,0;2.1706,-2.4989,0;
Duplicates	DB15431_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15431_p0.sdf