CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197377_s0_p7 (2540246)

Formula C₂₅H₃₀Cl₂N₅O₂

MW 503.45

InChIKey MAFLNVHJDUAFEQ-BWUCAUBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

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 1

XLogP3 0

XLogP 4.1

logP 4.8844

PSA 55.16

MR 148.735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.58852

PM7_Total_Energy_ev -5522.39335

PM7_Electronic_Energy_ev -49557.68925

PM7_Dipole_Debye 10.11811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.641

PM7_LUMO_Energy_ev -4.053

PM7_COSMO_Area_square_ang 499.19

PM7_COSMO_Volue_cubic_ang 582.56

PM7_Electron_Affinity_ev 4.053

PM7_Ionization_Energy_ev 10.641

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -7.347

PM7_Electronigativity_ev 7.347

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 8.193443989071039

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

SMILES c1cc(c(cc1N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)Cl)Cl

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1ccc(c(c1)Cl)Cl

InChI 1/C25H29Cl2N5O2/c1-33-23-12-19-22(13-24(23)34-2)28-16-29-25(19)32-6-5-17(15-32)14-30-7-9-31(10-8-30)18-3-4-20(26)21(27)11-18/h3-4,11-13,16-17H,5-10,14-15H2,1-2H3/p+1/fC25H30Cl2N5O2/h30H/q+1

InChI_3D 1S/C25H29Cl2N5O2/c1-33-23-12-19-22(13-24(23)34-2)28-16-29-25(19)32-6-5-17(15-32)14-30-7-9-31(10-8-30)18-3-4-20(26)21(27)11-18/h3-4,11-13,16-17H,5-10,14-15H2,1-2H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:23,24,1,2,15,16,19,20,17,18,5,3,4,25,21,6,22,9,7,12,13,8,10,11,14,33,34,26,27,30,28,29,31,32/E:(7,8)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;s15;;;s17;s18;;s15s21;;;s22;d6s8;s6d14;s9s17s18;s14s16s21;s19s20s25;s10s23;s11s24;s12;s13;s1;s2;s3;s4;s5;s6;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:9.3553,-6.7799,0;9.9704,-7.5684,0;.8679,-.4977,0;.8679,1.5135,0;7.9841,-7.8432,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.3641,-6.9126,0;;0,1.0056,0;9.5904,-8.499,0;8.5953,-8.6411,0;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;10.2054,-9.2875,0;8.2173,-9.5669,0;9.5443,-6.317,0;10.4656,-7.4999,0;.8677,-.9977,0;.8679,2.0135,0;7.4885,-7.9095,0;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 CHEMBL5197377_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p7.sdf

Formula	C₂₅H₃₀Cl₂N₅O₂
MW	503.45
InChIKey	MAFLNVHJDUAFEQ-BWUCAUBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
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	1
XLogP3	0
XLogP	4.1
logP	4.8844
PSA	55.16
MR	148.735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.58852
PM7_Total_Energy_ev	-5522.39335
PM7_Electronic_Energy_ev	-49557.68925
PM7_Dipole_Debye	10.11811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.641
PM7_LUMO_Energy_ev	-4.053
PM7_COSMO_Area_square_ang	499.19
PM7_COSMO_Volue_cubic_ang	582.56
PM7_Electron_Affinity_ev	4.053
PM7_Ionization_Energy_ev	10.641
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-7.347
PM7_Electronigativity_ev	7.347
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	8.193443989071039
OPENEYE_Name	4-[(1~{S},3~{R})-3-[[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]methyl]pyrrolidin-1-yl]-6,7-dimethoxy-quinazoline
SMILES	c1cc(c(cc1N2CC[NH+](CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)Cl)Cl
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)C[NH+]1CCN(CC1)c1ccc(c(c1)Cl)Cl
InChI	1/C25H29Cl2N5O2/c1-33-23-12-19-22(13-24(23)34-2)28-16-29-25(19)32-6-5-17(15-32)14-30-7-9-31(10-8-30)18-3-4-20(26)21(27)11-18/h3-4,11-13,16-17H,5-10,14-15H2,1-2H3/p+1/fC25H30Cl2N5O2/h30H/q+1
InChI_3D	1S/C25H29Cl2N5O2/c1-33-23-12-19-22(13-24(23)34-2)28-16-29-25(19)32-6-5-17(15-32)14-30-7-9-31(10-8-30)18-3-4-20(26)21(27)11-18/h3-4,11-13,16-17H,5-10,14-15H2,1-2H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:23,24,1,2,15,16,19,20,17,18,5,3,4,25,21,6,22,9,7,12,13,8,10,11,14,33,34,26,27,30,28,29,31,32/E:(7,8)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;s15;;;s17;s18;;s15s21;;;s22;d6s8;s6d14;s9s17s18;s14s16s21;s19s20s25;s10s23;s11s24;s12;s13;s1;s2;s3;s4;s5;s6;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:9.3553,-6.7799,0;9.9704,-7.5684,0;.8679,-.4977,0;.8679,1.5135,0;7.9841,-7.8432,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.3641,-6.9126,0;;0,1.0056,0;9.5904,-8.499,0;8.5953,-8.6411,0;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;10.2054,-9.2875,0;8.2173,-9.5669,0;9.5443,-6.317,0;10.4656,-7.4999,0;.8677,-.9977,0;.8679,2.0135,0;7.4885,-7.9095,0;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	CHEMBL5197377_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p7.sdf