CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08916_p7 (8536)

Formula C₂₄H₂₆ClFN₅O₃

MW 486.95

InChIKey ULXXDDBFHOBEHA-LAQDBGQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.1188

PSA 89.81

MR 131.154

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.08624

PM7_Total_Energy_ev -5839.97299

PM7_Electronic_Energy_ev -50315.08035

PM7_Dipole_Debye 37.60796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.355

PM7_LUMO_Energy_ev -4.48

PM7_COSMO_Area_square_ang 482.85

PM7_COSMO_Volue_cubic_ang 560.39

PM7_Electron_Affinity_ev 4.48

PM7_Ionization_Energy_ev 10.355

PM7_Energy_Gap_ev 5.875

PM7_Global_Hardness_ev 2.9375

PM7_Global_Softness_ev 0.3404255319148936

PM7_Chemical_Potential_ev -7.4175

PM7_Electronigativity_ev 7.4175

PM7_Back_Donation_Energy_ev -0.734375

PM7_Electrophilicity_ev 9.36498829787234

OPENEYE_Name [(~{E})-4-[[4-(3-chloro-4-fluoro-anilino)-7-[(3~{S})-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]amino]-4-oxo-but-2-enyl]-dimethyl-ammonium

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC4CCOC4)NC(=O)C=CC[NH+](C)C)Cl)F

Canonical_SMILES C[NH+](C/C=C/C(=O)Nc1cc2c(ncnc2cc1O[C@@H]1COCC1)Nc1ccc(c(c1)Cl)F)C

InChI 1/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/p+1/fC24H26ClFN5O3/h29-31H/q+1

InChI_3D 1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/p+1/b4-3+/t16-/m0/s1

AuxInfo 1/1/N:22,23,16,15,1,2,18,24,19,5,3,4,20,6,9,21,7,13,12,8,10,11,17,14,34,33,25,26,27,28,29,30,31,32/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;w15;s15;;s18;;s18s20;;;s16;d6s8;s6d14;s9s14;s10s17;s22s23s24;d17;s19s20;s11s21;s12;s13;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;s28;s29;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-.8638,-1.5013,0;-.6657,4.2329,0;-1.5336,4.7295,0;-1.8683,3.1446,0;-.8726,3.253,0;-3.9595,-3.1398,0;-4.3235,-4.5063,0;-2.5929,-3.5038,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-3.4582,-4.0051,0;.0029,-2,0;-2.2785,4.0617,0;-.8675,1.5031,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-.1898,4.0795,0;-.4637,4.6903,0;-1.2405,5.1346,0;-1.9052,5.0641,0;-2.3435,2.989,0;-1.7629,2.6559,0;-.3753,3.2018,0;-3.5269,-2.8891,0;-4.3922,-3.3904,0;-4.2101,-2.7071,0;-4.5742,-4.0737,0;-4.0729,-4.939,0;-4.7562,-4.757,0;-2.3423,-3.9364,0;-2.8436,-3.0712,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-3.2076,-4.4377,0;

Duplicates DB08916_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08916_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08916_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08916_p7.sdf

Formula	C₂₄H₂₆ClFN₅O₃
MW	486.95
InChIKey	ULXXDDBFHOBEHA-LAQDBGQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.1188
PSA	89.81
MR	131.154
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.08624
PM7_Total_Energy_ev	-5839.97299
PM7_Electronic_Energy_ev	-50315.08035
PM7_Dipole_Debye	37.60796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.355
PM7_LUMO_Energy_ev	-4.48
PM7_COSMO_Area_square_ang	482.85
PM7_COSMO_Volue_cubic_ang	560.39
PM7_Electron_Affinity_ev	4.48
PM7_Ionization_Energy_ev	10.355
PM7_Energy_Gap_ev	5.875
PM7_Global_Hardness_ev	2.9375
PM7_Global_Softness_ev	0.3404255319148936
PM7_Chemical_Potential_ev	-7.4175
PM7_Electronigativity_ev	7.4175
PM7_Back_Donation_Energy_ev	-0.734375
PM7_Electrophilicity_ev	9.36498829787234
OPENEYE_Name	[(~{E})-4-[[4-(3-chloro-4-fluoro-anilino)-7-[(3~{S})-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]amino]-4-oxo-but-2-enyl]-dimethyl-ammonium
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC4CCOC4)NC(=O)C=CC[NH+](C)C)Cl)F
Canonical_SMILES	C[NH+](C/C=C/C(=O)Nc1cc2c(ncnc2cc1O[C@@H]1COCC1)Nc1ccc(c(c1)Cl)F)C
InChI	1/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/p+1/fC24H26ClFN5O3/h29-31H/q+1
InChI_3D	1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/p+1/b4-3+/t16-/m0/s1
AuxInfo	1/1/N:22,23,16,15,1,2,18,24,19,5,3,4,20,6,9,21,7,13,12,8,10,11,17,14,34,33,25,26,27,28,29,30,31,32/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;w15;s15;;s18;;s18s20;;;s16;d6s8;s6d14;s9s14;s10s17;s22s23s24;d17;s19s20;s11s21;s12;s13;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;s28;s29;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-.8638,-1.5013,0;-.6657,4.2329,0;-1.5336,4.7295,0;-1.8683,3.1446,0;-.8726,3.253,0;-3.9595,-3.1398,0;-4.3235,-4.5063,0;-2.5929,-3.5038,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-3.4582,-4.0051,0;.0029,-2,0;-2.2785,4.0617,0;-.8675,1.5031,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-.1898,4.0795,0;-.4637,4.6903,0;-1.2405,5.1346,0;-1.9052,5.0641,0;-2.3435,2.989,0;-1.7629,2.6559,0;-.3753,3.2018,0;-3.5269,-2.8891,0;-4.3922,-3.3904,0;-4.2101,-2.7071,0;-4.5742,-4.0737,0;-4.0729,-4.939,0;-4.7562,-4.757,0;-2.3423,-3.9364,0;-2.8436,-3.0712,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-3.2076,-4.4377,0;
Duplicates	DB08916_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08916_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08916_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08916_p7.sdf