CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11973_p7 (9698)

Formula C₂₄H₂₆Cl₂FN₄O₂

MW 492.4

InChIKey HVXKQKFEHMGHSL-PIYJYHPNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 6.0196

PSA 60.71

MR 134.045

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.29322

PM7_Total_Energy_ev -5625.71802

PM7_Electronic_Energy_ev -48267.11097

PM7_Dipole_Debye 37.24602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.471

PM7_LUMO_Energy_ev -3.84

PM7_COSMO_Area_square_ang 473.73

PM7_COSMO_Volue_cubic_ang 549.67

PM7_Electron_Affinity_ev 3.84

PM7_Ionization_Energy_ev 10.471

PM7_Energy_Gap_ev 6.631

PM7_Global_Hardness_ev 3.3155

PM7_Global_Softness_ev 0.30161363293620874

PM7_Chemical_Potential_ev -7.1555

PM7_Electronigativity_ev 7.1555

PM7_Back_Donation_Energy_ev -0.828875

PM7_Electrophilicity_ev 7.721486992912079

OPENEYE_Name 7-[[(3~{a}~{R},6~{a}~{S})-2-methyl-1,2,3,3~{a},4,5,6,6~{a}-octahydrocyclopenta[c]pyrrol-2-ium-5-yl]methoxy]-~{N}-(3,4-dichloro-2-fluoro-phenyl)-6-methoxy-quinazolin-4-amine

SMILES c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OCC4CC5C[NH+](CC5C4)C)OC)F)Cl)Cl

Canonical_SMILES COc1cc2c(cc1OC[C@@H]1C[C@H]3[C@@H](C1)C[N@@H+](C3)C)ncnc2Nc1ccc(c(c1F)Cl)Cl

InChI 1/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/p+1/fC24H26Cl2FN4O2/h30-31H/q+1

InChI_3D 1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/p+1/t13-,14-,15+

AuxInfo 1/1/N:22,23,2,1,15,16,3,4,17,18,24,5,21,19,20,6,12,8,7,9,10,13,11,14,32,33,31,25,26,28,27,29,30/E:(5,6)(9,10)(14,15)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;d8;s2;s11d12;s6;;;;;s15s17;s16s18s19;s15s16;;;s21;d5s7;s5d14;s17s18s22;s8s14;s9s23;s10s24;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s27;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;3.4711,-3.0042,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-1.0863,5.2306,0;.1194,4.1514,0;.1812,6.6569,0;1.393,5.5712,0;-.2218,5.7332,0;.5235,5.0663,0;-.8756,4.253,0;1.1789,7.5543,0;-1.732,-.0025,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;1.1815,6.5543,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;2.6043,-3.5028,0;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;3.9064,1.258,0;-1.5614,5.0747,0;-1.291,5.6868,0;.5953,3.9983,0;.0168,3.6621,0;-.2952,6.8086,0;.2832,7.1464,0;1.8681,5.7269,0;1.5975,5.115,0;.2667,5.8397,0;.0347,4.9609,0;-1.3727,4.1993,0;.6789,7.5531,0;1.6789,7.5556,0;1.1777,8.0543,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;-.3704,2.5045,0;-1.3704,2.5016,0;2.1707,-1.7489,0;1.6786,6.6078,0;

Duplicates DB11973_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p7.sdf

Formula	C₂₄H₂₆Cl₂FN₄O₂
MW	492.4
InChIKey	HVXKQKFEHMGHSL-PIYJYHPNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	6.0196
PSA	60.71
MR	134.045
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.29322
PM7_Total_Energy_ev	-5625.71802
PM7_Electronic_Energy_ev	-48267.11097
PM7_Dipole_Debye	37.24602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.471
PM7_LUMO_Energy_ev	-3.84
PM7_COSMO_Area_square_ang	473.73
PM7_COSMO_Volue_cubic_ang	549.67
PM7_Electron_Affinity_ev	3.84
PM7_Ionization_Energy_ev	10.471
PM7_Energy_Gap_ev	6.631
PM7_Global_Hardness_ev	3.3155
PM7_Global_Softness_ev	0.30161363293620874
PM7_Chemical_Potential_ev	-7.1555
PM7_Electronigativity_ev	7.1555
PM7_Back_Donation_Energy_ev	-0.828875
PM7_Electrophilicity_ev	7.721486992912079
OPENEYE_Name	7-[[(3~{a}~{R},6~{a}~{S})-2-methyl-1,2,3,3~{a},4,5,6,6~{a}-octahydrocyclopenta[c]pyrrol-2-ium-5-yl]methoxy]-~{N}-(3,4-dichloro-2-fluoro-phenyl)-6-methoxy-quinazolin-4-amine
SMILES	c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OCC4CC5C[NH+](CC5C4)C)OC)F)Cl)Cl
Canonical_SMILES	COc1cc2c(cc1OC[C@@H]1C[C@H]3[C@@H](C1)C[N@@H+](C3)C)ncnc2Nc1ccc(c(c1F)Cl)Cl
InChI	1/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/p+1/fC24H26Cl2FN4O2/h30-31H/q+1
InChI_3D	1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/p+1/t13-,14-,15+
AuxInfo	1/1/N:22,23,2,1,15,16,3,4,17,18,24,5,21,19,20,6,12,8,7,9,10,13,11,14,32,33,31,25,26,28,27,29,30/E:(5,6)(9,10)(14,15)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;d8;s2;s11d12;s6;;;;;s15s17;s16s18s19;s15s16;;;s21;d5s7;s5d14;s17s18s22;s8s14;s9s23;s10s24;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s27;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;3.4711,-3.0042,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-1.0863,5.2306,0;.1194,4.1514,0;.1812,6.6569,0;1.393,5.5712,0;-.2218,5.7332,0;.5235,5.0663,0;-.8756,4.253,0;1.1789,7.5543,0;-1.732,-.0025,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;1.1815,6.5543,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;2.6043,-3.5028,0;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;3.9064,1.258,0;-1.5614,5.0747,0;-1.291,5.6868,0;.5953,3.9983,0;.0168,3.6621,0;-.2952,6.8086,0;.2832,7.1464,0;1.8681,5.7269,0;1.5975,5.115,0;.2667,5.8397,0;.0347,4.9609,0;-1.3727,4.1993,0;.6789,7.5531,0;1.6789,7.5556,0;1.1777,8.0543,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;-.3704,2.5045,0;-1.3704,2.5016,0;2.1707,-1.7489,0;1.6786,6.6078,0;
Duplicates	DB11973_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p7.sdf