CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190746_s0_p7 (2533001)

Formula C₂₅H₃₂N₅O₂

MW 434.56

InChIKey ZVHMLPIQFOBSEP-IQJULUOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.5776

PSA 55.16

MR 138.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.99004

PM7_Total_Energy_ev -5015.56936

PM7_Electronic_Energy_ev -45340.42667

PM7_Dipole_Debye 15.84227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.593

PM7_LUMO_Energy_ev -3.877

PM7_COSMO_Area_square_ang 462.26

PM7_COSMO_Volue_cubic_ang 536.15

PM7_Electron_Affinity_ev 3.877

PM7_Ionization_Energy_ev 10.593

PM7_Energy_Gap_ev 6.716

PM7_Global_Hardness_ev 3.358

PM7_Global_Softness_ev 0.29779630732578916

PM7_Chemical_Potential_ev -7.235

PM7_Electronigativity_ev 7.235

PM7_Back_Donation_Energy_ev -0.8395

PM7_Electrophilicity_ev 7.794107355568791

OPENEYE_Name 6,7-dimethoxy-4-[(1~{S},3~{R})-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrrolidin-1-yl]quinazoline

SMILES c1ccc(cc1)N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1ccccc1

InChI 1/C25H31N5O2/c1-31-23-14-21-22(15-24(23)32-2)26-18-27-25(21)30-9-8-19(17-30)16-28-10-12-29(13-11-28)20-6-4-3-5-7-20/h3-7,14-15,18-19H,8-13,16-17H2,1-2H3/p+1/fC25H32N5O2/h28H/q+1

InChI_3D 1S/C25H31N5O2/c1-31-23-14-21-22(15-24(23)32-2)26-18-27-25(21)30-9-8-19(17-30)16-28-10-12-29(13-11-28)20-6-4-3-5-7-20/h3-7,14-15,18-19H,8-13,16-17H2,1-2H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,15,16,19,20,17,18,6,7,25,21,8,22,11,9,10,12,13,14,26,27,30,28,29,31,32/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7s9;d4s5;s6;s7d12;s9;;s15;;;s17;s18;;s15s21;;;s22;d8s10;s8d14;s11s17s18;s14s16s21;s19s20s25;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:9.5937,-8.5031,0;8.6031,-8.6401,0;9.9757,-7.5789,0;7.9883,-7.8448,0;9.361,-6.7837,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.3641,-6.9126,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;6.7619,-6.2582,0;8.1344,-5.1972,0;6.1472,-5.463,0;7.5197,-4.402,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;2.6012,1.5123,0;3.4748,.0023,0;7.7525,-6.1214,0;2.6037,-2.2489,0;6.5231,-4.531,0;-.8653,-.5013,0;-.8675,1.5031,0;9.8995,-8.8987,0;8.4141,-9.103,0;10.4713,-7.5126,0;7.493,-7.9133,0;9.552,-6.3216,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;6.9148,-6.7342,0;6.3194,-6.4911,0;8.4712,-4.8277,0;8.5566,-5.4651,0;5.8114,-5.8335,0;5.7235,-5.1975,0;7.3695,-3.9251,0;7.9628,-4.1704,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.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;4.918,-3.6729,0;4.7069,-4.6504,0;6.544,-4.0314,0;

Duplicates CHEMBL5190746_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p7.sdf

Formula	C₂₅H₃₂N₅O₂
MW	434.56
InChIKey	ZVHMLPIQFOBSEP-IQJULUOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.5776
PSA	55.16
MR	138.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.99004
PM7_Total_Energy_ev	-5015.56936
PM7_Electronic_Energy_ev	-45340.42667
PM7_Dipole_Debye	15.84227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.593
PM7_LUMO_Energy_ev	-3.877
PM7_COSMO_Area_square_ang	462.26
PM7_COSMO_Volue_cubic_ang	536.15
PM7_Electron_Affinity_ev	3.877
PM7_Ionization_Energy_ev	10.593
PM7_Energy_Gap_ev	6.716
PM7_Global_Hardness_ev	3.358
PM7_Global_Softness_ev	0.29779630732578916
PM7_Chemical_Potential_ev	-7.235
PM7_Electronigativity_ev	7.235
PM7_Back_Donation_Energy_ev	-0.8395
PM7_Electrophilicity_ev	7.794107355568791
OPENEYE_Name	6,7-dimethoxy-4-[(1~{S},3~{R})-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrrolidin-1-yl]quinazoline
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1ccccc1
InChI	1/C25H31N5O2/c1-31-23-14-21-22(15-24(23)32-2)26-18-27-25(21)30-9-8-19(17-30)16-28-10-12-29(13-11-28)20-6-4-3-5-7-20/h3-7,14-15,18-19H,8-13,16-17H2,1-2H3/p+1/fC25H32N5O2/h28H/q+1
InChI_3D	1S/C25H31N5O2/c1-31-23-14-21-22(15-24(23)32-2)26-18-27-25(21)30-9-8-19(17-30)16-28-10-12-29(13-11-28)20-6-4-3-5-7-20/h3-7,14-15,18-19H,8-13,16-17H2,1-2H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,15,16,19,20,17,18,6,7,25,21,8,22,11,9,10,12,13,14,26,27,30,28,29,31,32/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7s9;d4s5;s6;s7d12;s9;;s15;;;s17;s18;;s15s21;;;s22;d8s10;s8d14;s11s17s18;s14s16s21;s19s20s25;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:9.5937,-8.5031,0;8.6031,-8.6401,0;9.9757,-7.5789,0;7.9883,-7.8448,0;9.361,-6.7837,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.3641,-6.9126,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;6.7619,-6.2582,0;8.1344,-5.1972,0;6.1472,-5.463,0;7.5197,-4.402,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;2.6012,1.5123,0;3.4748,.0023,0;7.7525,-6.1214,0;2.6037,-2.2489,0;6.5231,-4.531,0;-.8653,-.5013,0;-.8675,1.5031,0;9.8995,-8.8987,0;8.4141,-9.103,0;10.4713,-7.5126,0;7.493,-7.9133,0;9.552,-6.3216,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;6.9148,-6.7342,0;6.3194,-6.4911,0;8.4712,-4.8277,0;8.5566,-5.4651,0;5.8114,-5.8335,0;5.7235,-5.1975,0;7.3695,-3.9251,0;7.9628,-4.1704,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.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;4.918,-3.6729,0;4.7069,-4.6504,0;6.544,-4.0314,0;
Duplicates	CHEMBL5190746_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p7.sdf