CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11963_p7 (9687)

Formula C₂₄H₂₆ClFN₅O₂

MW 470.95

InChIKey LVXJQMNHJWSHET-GXTNEHLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 5.4532

PSA 80.58

MR 133.689

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.32797

PM7_Total_Energy_ev -5545.39643

PM7_Electronic_Energy_ev -46047.86478

PM7_Dipole_Debye 37.29793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev -4.292

PM7_COSMO_Area_square_ang 482.1

PM7_COSMO_Volue_cubic_ang 536.74

PM7_Electron_Affinity_ev 4.292

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 6.009

PM7_Global_Hardness_ev 3.0045

PM7_Global_Softness_ev 0.3328340822100183

PM7_Chemical_Potential_ev -7.2965

PM7_Electronigativity_ev 7.2965

PM7_Back_Donation_Energy_ev -0.751125

PM7_Electrophilicity_ev 8.859862248294226

OPENEYE_Name (~{E})-~{N}-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-4-piperidin-1-ium-1-yl-but-2-enamide

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)NC(=O)C=CC[NH+]4CCCCC4)Cl)F

Canonical_SMILES COc1cc2ncnc(c2cc1NC(=O)/C=C/C[NH+]1CCCCC1)Nc1ccc(c(c1)Cl)F

InChI 1/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/p+1/fC24H26ClFN5O2/h29-31H/q+1

InChI_3D 1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/p+1/b6-5+

AuxInfo 1/1/N:23,18,19,20,16,15,1,2,21,22,24,5,3,4,6,9,7,13,12,8,10,11,17,14,33,32,25,26,28,29,27,30,31/E:(3,4)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;w15;s15;;s18;s18;s19;s20;;s16;d6s8;s6d14;s21s22s24;s9s14;s10s17;d17;s11s23;s12;s13;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s28;s29;s27;/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;-4.7883,-6.2725,0;-3.8036,-6.0983,0;-5.436,-5.5105,0;-3.463,-5.1526,0;-5.0954,-4.5648,0;-.8704,2.5031,0;-2.5929,-3.5038,0;2.6012,1.5123,0;3.4748,.0023,0;-4.1072,-4.381,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-.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;-5.2202,-6.5244,0;-4.6162,-6.7419,0;-3.8028,-6.5983,0;-3.311,-6.184,0;-5.8701,-5.2624,0;-5.7553,-5.8953,0;-3.0296,-5.402,0;-3.1414,-4.7697,0;-5.0991,-4.0648,0;-5.5883,-4.4806,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.8436,-3.0712,0;-2.3423,-3.9364,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-4.2808,-3.9121,0;

Duplicates DB11963_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p7.sdf

Formula	C₂₄H₂₆ClFN₅O₂
MW	470.95
InChIKey	LVXJQMNHJWSHET-GXTNEHLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	5.4532
PSA	80.58
MR	133.689
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.32797
PM7_Total_Energy_ev	-5545.39643
PM7_Electronic_Energy_ev	-46047.86478
PM7_Dipole_Debye	37.29793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	-4.292
PM7_COSMO_Area_square_ang	482.1
PM7_COSMO_Volue_cubic_ang	536.74
PM7_Electron_Affinity_ev	4.292
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	6.009
PM7_Global_Hardness_ev	3.0045
PM7_Global_Softness_ev	0.3328340822100183
PM7_Chemical_Potential_ev	-7.2965
PM7_Electronigativity_ev	7.2965
PM7_Back_Donation_Energy_ev	-0.751125
PM7_Electrophilicity_ev	8.859862248294226
OPENEYE_Name	(~{E})-~{N}-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-4-piperidin-1-ium-1-yl-but-2-enamide
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)NC(=O)C=CC[NH+]4CCCCC4)Cl)F
Canonical_SMILES	COc1cc2ncnc(c2cc1NC(=O)/C=C/C[NH+]1CCCCC1)Nc1ccc(c(c1)Cl)F
InChI	1/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/p+1/fC24H26ClFN5O2/h29-31H/q+1
InChI_3D	1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/p+1/b6-5+
AuxInfo	1/1/N:23,18,19,20,16,15,1,2,21,22,24,5,3,4,6,9,7,13,12,8,10,11,17,14,33,32,25,26,28,29,27,30,31/E:(3,4)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;w15;s15;;s18;s18;s19;s20;;s16;d6s8;s6d14;s21s22s24;s9s14;s10s17;d17;s11s23;s12;s13;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s28;s29;s27;/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;-4.7883,-6.2725,0;-3.8036,-6.0983,0;-5.436,-5.5105,0;-3.463,-5.1526,0;-5.0954,-4.5648,0;-.8704,2.5031,0;-2.5929,-3.5038,0;2.6012,1.5123,0;3.4748,.0023,0;-4.1072,-4.381,0;2.6037,-1.4989,0;-.8653,-.5013,0;.0029,-2,0;-.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;-5.2202,-6.5244,0;-4.6162,-6.7419,0;-3.8028,-6.5983,0;-3.311,-6.184,0;-5.8701,-5.2624,0;-5.7553,-5.8953,0;-3.0296,-5.402,0;-3.1414,-4.7697,0;-5.0991,-4.0648,0;-5.5883,-4.4806,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.8436,-3.0712,0;-2.3423,-3.9364,0;2.1707,-1.7489,0;-1.2987,-.2519,0;-4.2808,-3.9121,0;
Duplicates	DB11963_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11963_p7.sdf