CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190746_s0_p0 (2533000)

Formula C₂₅H₃₁N₅O₂

MW 433.55

InChIKey ZVHMLPIQFOBSEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.3634

PSA 53.96

MR 137.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.22233

PM7_Total_Energy_ev -5008.40004

PM7_Electronic_Energy_ev -45863.15194

PM7_Dipole_Debye 5.63045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.177

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 459.06

PM7_COSMO_Volue_cubic_ang 533.17

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.177

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 2.852922157133012

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

SMILES c1ccc(cc1)N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC

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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.6975,-5.4323,0;10.0281,-6.1753,0;10.3943,-4.4794,0;9.0455,-5.9631,0;9.4117,-4.2672,0;.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;;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;-.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;-.8653,-.5013,0;-.8675,1.5031,0;11.1862,-5.5378,0;10.1817,-6.6511,0;10.7305,-4.1093,0;8.7109,-6.3346,0;9.2601,-3.7907,0;.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;-.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 CHEMBL5190746_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p0.sdf

Formula	C₂₅H₃₁N₅O₂
MW	433.55
InChIKey	ZVHMLPIQFOBSEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.3634
PSA	53.96
MR	137.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.22233
PM7_Total_Energy_ev	-5008.40004
PM7_Electronic_Energy_ev	-45863.15194
PM7_Dipole_Debye	5.63045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.177
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	459.06
PM7_COSMO_Volue_cubic_ang	533.17
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.177
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	2.852922157133012
OPENEYE_Name	6,7-dimethoxy-4-[(1~{S},3~{S})-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]quinazoline
SMILES	c1ccc(cc1)N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)CN1CCN(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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.6975,-5.4323,0;10.0281,-6.1753,0;10.3943,-4.4794,0;9.0455,-5.9631,0;9.4117,-4.2672,0;.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;;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;-.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;-.8653,-.5013,0;-.8675,1.5031,0;11.1862,-5.5378,0;10.1817,-6.6511,0;10.7305,-4.1093,0;8.7109,-6.3346,0;9.2601,-3.7907,0;.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;-.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	CHEMBL5190746_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190746_s0_p0.sdf