CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189541_p7 (2531629)

Formula C₂₂H₂₅N₆O₂

MW 405.48

InChIKey PQGJOBKTUTTWKZ-NHURGXBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.0626

PSA 80.6

MR 123.883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.50232

PM7_Total_Energy_ev -4738.67417

PM7_Electronic_Energy_ev -40378.01354

PM7_Dipole_Debye 11.42694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.027

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 419.19

PM7_COSMO_Volue_cubic_ang 474.61

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 11.027

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -7.3845

PM7_Electronigativity_ev 7.3845

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 7.485358991077557

OPENEYE_Name 4-[4-(1~{H}-benzimidazol-2-ylmethyl)piperazin-4-ium-1-yl]-6,7-dimethoxy-quinazoline

SMILES c1ccc2c(c1)nc([nH]2)C[NH+]3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[NH+](CC1)Cc1nc2c([nH]1)cccc2

InChI 1/C22H24N6O2/c1-29-19-11-15-18(12-20(19)30-2)23-14-24-22(15)28-9-7-27(8-10-28)13-21-25-16-5-3-4-6-17(16)26-21/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,26)/p+1/fC22H25N6O2/h25,27H/q+1

InChI_3D 1S/C22H24N6O2/c1-29-19-11-15-18(12-20(19)30-2)23-14-24-22(15)28-9-7-27(8-10-28)13-21-25-16-5-3-4-6-17(16)26-21/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,26)/p+1

AuxInfo 1/1/N:20,21,1,2,3,4,18,19,16,17,5,6,22,7,8,9,11,10,12,13,15,14,23,24,25,26,28,27,29,30/E:(3,4)(5,6)(7,8)(9,10)(16,17)(25,26)/F:20,21,2,1,4,3,18,19,16,17,5,6,22,7,8,11,9,10,12,13,15,14,23,24,26,25,28,27,29,30/E:(7,8)(9,10)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;d6s8;d4s9;s5;s6d12;s8;;;;s16;s17;;;s15;d7s10;s7d14;s9d15;s11s15;s14s16s17;s18s19s22;s12s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s28;/rC:6.8758,-8.5522,0;6.1065,-9.2001,0;6.6975,-7.5676,0;5.1588,-8.8634,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;5.7585,-7.2235,0;1.7358,1.0056,0;4.9882,-7.8723,0;;0,1.0056,0;2.6038,-.4989,0;4.3751,-6.3624,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.7309,-5.5976,0;2.6012,1.5123,0;3.4748,.0023,0;5.3797,-6.2904,0;4.1333,-7.34,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8653,-.5013,0;-.8675,1.5031,0;7.3462,-8.7217,0;6.1956,-9.6921,0;7.0801,-7.2457,0;4.7764,-9.1854,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.3484,-5.9197,0;4.1133,-5.2755,0;3.6701,-7.5281,0;2.2814,-4.6415,0;

Duplicates CHEMBL5189541_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189541_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189541_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189541_p7.sdf

Formula	C₂₂H₂₅N₆O₂
MW	405.48
InChIKey	PQGJOBKTUTTWKZ-NHURGXBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.0626
PSA	80.6
MR	123.883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.50232
PM7_Total_Energy_ev	-4738.67417
PM7_Electronic_Energy_ev	-40378.01354
PM7_Dipole_Debye	11.42694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.027
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	419.19
PM7_COSMO_Volue_cubic_ang	474.61
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	11.027
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-7.3845
PM7_Electronigativity_ev	7.3845
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	7.485358991077557
OPENEYE_Name	4-[4-(1~{H}-benzimidazol-2-ylmethyl)piperazin-4-ium-1-yl]-6,7-dimethoxy-quinazoline
SMILES	c1ccc2c(c1)nc([nH]2)C[NH+]3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[NH+](CC1)Cc1nc2c([nH]1)cccc2
InChI	1/C22H24N6O2/c1-29-19-11-15-18(12-20(19)30-2)23-14-24-22(15)28-9-7-27(8-10-28)13-21-25-16-5-3-4-6-17(16)26-21/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,26)/p+1/fC22H25N6O2/h25,27H/q+1
InChI_3D	1S/C22H24N6O2/c1-29-19-11-15-18(12-20(19)30-2)23-14-24-22(15)28-9-7-27(8-10-28)13-21-25-16-5-3-4-6-17(16)26-21/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,26)/p+1
AuxInfo	1/1/N:20,21,1,2,3,4,18,19,16,17,5,6,22,7,8,9,11,10,12,13,15,14,23,24,25,26,28,27,29,30/E:(3,4)(5,6)(7,8)(9,10)(16,17)(25,26)/F:20,21,2,1,4,3,18,19,16,17,5,6,22,7,8,11,9,10,12,13,15,14,23,24,26,25,28,27,29,30/E:(7,8)(9,10)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;d6s8;d4s9;s5;s6d12;s8;;;;s16;s17;;;s15;d7s10;s7d14;s9d15;s11s15;s14s16s17;s18s19s22;s12s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s28;/rC:6.8758,-8.5522,0;6.1065,-9.2001,0;6.6975,-7.5676,0;5.1588,-8.8634,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;5.7585,-7.2235,0;1.7358,1.0056,0;4.9882,-7.8723,0;;0,1.0056,0;2.6038,-.4989,0;4.3751,-6.3624,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8638,-1.5013,0;-.8704,2.5031,0;3.7309,-5.5976,0;2.6012,1.5123,0;3.4748,.0023,0;5.3797,-6.2904,0;4.1333,-7.34,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8653,-.5013,0;-.8675,1.5031,0;7.3462,-8.7217,0;6.1956,-9.6921,0;7.0801,-7.2457,0;4.7764,-9.1854,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.3484,-5.9197,0;4.1133,-5.2755,0;3.6701,-7.5281,0;2.2814,-4.6415,0;
Duplicates	CHEMBL5189541_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189541_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189541_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189541_p7.sdf