CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187742_s0_p0 (2529673)

Formula C₂₆H₃₃N₅O₃

MW 463.58

InChIKey JDQQYHJJGUOOIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.372

PSA 63.19

MR 144.244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.47638

PM7_Total_Energy_ev -5453.13813

PM7_Electronic_Energy_ev -51409.00314

PM7_Dipole_Debye 6.13256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.182

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 479.13

PM7_COSMO_Volue_cubic_ang 566.33

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.182

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 2.8307208911162984

OPENEYE_Name 6,7-dimethoxy-4-[(1~{S},3~{S})-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]quinazoline

SMILES c1ccc(c(c1)N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)CN1CCN(CC1)c1ccccc1OC

InChI 1/C26H33N5O3/c1-32-23-7-5-4-6-22(23)30-12-10-29(11-13-30)16-19-8-9-31(17-19)26-20-14-24(33-2)25(34-3)15-21(20)27-18-28-26/h4-7,14-15,18-19H,8-13,16-17H2,1-3H3

InChI_3D 1S/C26H33N5O3/c1-32-23-7-5-4-6-22(23)30-12-10-29(11-13-30)16-19-8-9-31(17-19)26-20-14-24(33-2)25(34-3)15-21(20)27-18-28-26/h4-7,14-15,18-19H,8-13,16-17H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:23,24,25,1,2,3,4,15,16,19,20,17,18,5,6,26,21,7,22,8,9,10,11,12,13,14,27,28,31,29,30,32,33,34/E:(10,11)(12,13)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;d4s10;s5;s6d12;s8;;s15;;;s17;s18;;s15s21;;;;s22;d7s9;s7d14;s10s17s18;s14s16s21;s19s20s26;s11s23;s12s24;s13s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:10.3827,-4.4722,0;10.6942,-5.4225,0;9.4051,-4.2612,0;10.0214,-6.1693,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.7323,-5.008,0;9.0371,-5.9659,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;7.0854,-5.5398,0;7.4515,-3.8441,0;6.1029,-5.3277,0;6.4691,-3.6319,0;3.4152,-2.841,0;3.1019,-3.7923,0;8.6765,-7.66,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;2.6012,1.5123,0;3.4748,.0023,0;7.7549,-4.797,0;2.6037,-2.2489,0;5.7899,-4.3727,0;8.3677,-6.7088,0;-.8653,-.5013,0;-.8675,1.5031,0;10.7173,-4.1007,0;11.1834,-5.5258,0;9.2515,-3.7854,0;10.1772,-6.6444,0;.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;7.5091,-5.8053,0;6.897,-6.003,0;7.4711,-3.3445,0;7.947,-3.777,0;6.0849,-5.8273,0;5.6079,-5.3976,0;6.0469,-3.364,0;6.6588,-3.1693,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;9.1521,-7.5056,0;8.2009,-7.8143,0;8.8309,-8.1355,0;-.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;

Duplicates CHEMBL5187742_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p0.sdf

Formula	C₂₆H₃₃N₅O₃
MW	463.58
InChIKey	JDQQYHJJGUOOIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.372
PSA	63.19
MR	144.244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.47638
PM7_Total_Energy_ev	-5453.13813
PM7_Electronic_Energy_ev	-51409.00314
PM7_Dipole_Debye	6.13256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.182
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	479.13
PM7_COSMO_Volue_cubic_ang	566.33
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.182
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	2.8307208911162984
OPENEYE_Name	6,7-dimethoxy-4-[(1~{S},3~{S})-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]quinazoline
SMILES	c1ccc(c(c1)N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)CN1CCN(CC1)c1ccccc1OC
InChI	1/C26H33N5O3/c1-32-23-7-5-4-6-22(23)30-12-10-29(11-13-30)16-19-8-9-31(17-19)26-20-14-24(33-2)25(34-3)15-21(20)27-18-28-26/h4-7,14-15,18-19H,8-13,16-17H2,1-3H3
InChI_3D	1S/C26H33N5O3/c1-32-23-7-5-4-6-22(23)30-12-10-29(11-13-30)16-19-8-9-31(17-19)26-20-14-24(33-2)25(34-3)15-21(20)27-18-28-26/h4-7,14-15,18-19H,8-13,16-17H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:23,24,25,1,2,3,4,15,16,19,20,17,18,5,6,26,21,7,22,8,9,10,11,12,13,14,27,28,31,29,30,32,33,34/E:(10,11)(12,13)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;d4s10;s5;s6d12;s8;;s15;;;s17;s18;;s15s21;;;;s22;d7s9;s7d14;s10s17s18;s14s16s21;s19s20s26;s11s23;s12s24;s13s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:10.3827,-4.4722,0;10.6942,-5.4225,0;9.4051,-4.2612,0;10.0214,-6.1693,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.7323,-5.008,0;9.0371,-5.9659,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;7.0854,-5.5398,0;7.4515,-3.8441,0;6.1029,-5.3277,0;6.4691,-3.6319,0;3.4152,-2.841,0;3.1019,-3.7923,0;8.6765,-7.66,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;2.6012,1.5123,0;3.4748,.0023,0;7.7549,-4.797,0;2.6037,-2.2489,0;5.7899,-4.3727,0;8.3677,-6.7088,0;-.8653,-.5013,0;-.8675,1.5031,0;10.7173,-4.1007,0;11.1834,-5.5258,0;9.2515,-3.7854,0;10.1772,-6.6444,0;.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;7.5091,-5.8053,0;6.897,-6.003,0;7.4711,-3.3445,0;7.947,-3.777,0;6.0849,-5.8273,0;5.6079,-5.3976,0;6.0469,-3.364,0;6.6588,-3.1693,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;9.1521,-7.5056,0;8.2009,-7.8143,0;8.8309,-8.1355,0;-.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;
Duplicates	CHEMBL5187742_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187742_s0_p0.sdf