CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11973_p0 (9697)

Formula C₂₄H₂₅Cl₂FN₄O₂

MW 491.39

InChIKey HVXKQKFEHMGHSL-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.8054

PSA 59.51

MR 133.083

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.38394

PM7_Total_Energy_ev -5618.612

PM7_Electronic_Energy_ev -47085.135

PM7_Dipole_Debye 8.3683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 475.37

PM7_COSMO_Volue_cubic_ang 544.64

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 3.4948718287884954

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

SMILES c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OCC4CC5CN(CC5C4)C)OC)F)Cl)Cl

Canonical_SMILES COc1cc2c(cc1OC[C@@H]1C[C@H]3[C@@H](C1)CN(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)/f/h30H

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)/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:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.1193,4.1515,0;-1.0863,5.2307,0;1.397,5.5686,0;.1843,6.6532,0;.5234,5.0662,0;-.2217,5.7333,0;-.8756,4.253,0;1.8513,7.2968,0;-1.732,-.0025,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;1.1847,6.5514,0;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;.0168,3.6621,0;.5953,3.9983,0;-1.291,5.6869,0;-1.5614,5.0748,0;1.6004,5.1119,0;1.8722,5.724,0;.2866,7.1426,0;-.2918,6.8061,0;.5754,5.5634,0;-.2725,5.2359,0;-1.3727,4.1993,0;2.224,6.9635,0;1.4786,7.6301,0;2.1846,7.6695,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;

Duplicates DB11973_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p0.sdf

Formula	C₂₄H₂₅Cl₂FN₄O₂
MW	491.39
InChIKey	HVXKQKFEHMGHSL-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.8054
PSA	59.51
MR	133.083
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.38394
PM7_Total_Energy_ev	-5618.612
PM7_Electronic_Energy_ev	-47085.135
PM7_Dipole_Debye	8.3683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	475.37
PM7_COSMO_Volue_cubic_ang	544.64
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	3.4948718287884954
OPENEYE_Name	7-[[(3~{a}~{R},6~{a}~{S})-2-methyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-5-yl]methoxy]-~{N}-(3,4-dichloro-2-fluoro-phenyl)-6-methoxy-quinazolin-4-amine
SMILES	c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OCC4CC5CN(CC5C4)C)OC)F)Cl)Cl
Canonical_SMILES	COc1cc2c(cc1OC[C@@H]1C[C@H]3[C@@H](C1)CN(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)/f/h30H
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)/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:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.1193,4.1515,0;-1.0863,5.2307,0;1.397,5.5686,0;.1843,6.6532,0;.5234,5.0662,0;-.2217,5.7333,0;-.8756,4.253,0;1.8513,7.2968,0;-1.732,-.0025,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;1.1847,6.5514,0;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;.0168,3.6621,0;.5953,3.9983,0;-1.291,5.6869,0;-1.5614,5.0748,0;1.6004,5.1119,0;1.8722,5.724,0;.2866,7.1426,0;-.2918,6.8061,0;.5754,5.5634,0;-.2725,5.2359,0;-1.3727,4.1993,0;2.224,6.9635,0;1.4786,7.6301,0;2.1846,7.6695,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.1707,-1.7489,0;
Duplicates	DB11973_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11973_p0.sdf