CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199817_p0 (2542811)

Formula C₂₉H₂₆ClN₃O₂

MW 484

InChIKey PMAMAJIUFGBUCB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.6936

PSA 45.67

MR 147.509

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.66659

PM7_Total_Energy_ev -5327.39074

PM7_Electronic_Energy_ev -47950.58873

PM7_Dipole_Debye 1.37504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 480.46

PM7_COSMO_Volue_cubic_ang 563.43

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 6.606

PM7_Global_Hardness_ev 3.303

PM7_Global_Softness_ev 0.3027550711474417

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -0.82575

PM7_Electrophilicity_ev 3.9249869815319407

OPENEYE_Name 11-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc2c(c1)-c3c4c(ccn3)cc(cc4C2=O)OCCCN5CCN(CC5)c6ccccc6Cl

Canonical_SMILES Clc1ccccc1N1CCN(CC1)CCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1

InChI 1/C29H26ClN3O2/c30-25-8-3-4-9-26(25)33-15-13-32(14-16-33)12-5-17-35-21-18-20-10-11-31-28-22-6-1-2-7-23(22)29(34)24(19-21)27(20)28/h1-4,6-11,18-19H,5,12-17H2

InChI_3D 1S/C29H26ClN3O2/c30-25-8-3-4-9-26(25)33-15-13-32(14-16-33)12-5-17-35-21-18-20-10-11-31-28-22-6-1-2-7-23(22)29(34)24(19-21)27(20)28/h1-4,6-11,18-19H,5,12-17H2

AuxInfo 1/0/N:1,2,4,3,27,5,6,8,7,9,12,28,25,26,23,24,29,10,11,13,19,15,16,17,20,18,14,21,22,35,30,32,31,33,34/E:(13,14)(15,16)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s9d10;s13;d5;d6s15;s11d14;d7;s10d11;d8s18;s14s15;s16s17;;;s23;s24;;s27;s27;s12d21;s18s23s24;s25s26s28;d22;s19s29;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:.0014,1.0126,0;;13.0222,4.588,0;13.8947,4.0994,0;.8727,1.5179,0;.8749,-.5054,0;12.1598,4.0816,0;13.905,3.0943,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;12.1701,3.0765,0;5.2552,.0208,0;13.0428,2.5777,0;2.6179,1.524,0;2.6248,-.4979,0;11.3178,1.5702,0;10.4395,3.0662,0;10.4511,1.0613,0;9.5727,2.5573,0;7.8496,.5398,0;8.7119,1.0461,0;6.9872,.0335,0;2.604,2.5267,0;11.3078,2.5702,0;9.5743,1.5524,0;2.6275,-1.4979,0;6.1249,-.4729,0;13.053,1.5778,0;-.4317,1.2625,0;-.4332,-.2496,0;13.017,5.088,0;14.3248,4.3545,0;.8712,2.0179,0;.876,-1.0054,0;11.7246,4.3278,0;14.3413,2.85,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;11.8094,1.6616,0;11.4927,1.1018,0;10.1156,3.4472,0;10.7588,3.451,0;10.776,.6813,0;10.134,.6747,0;9.0806,2.4688,0;9.3992,3.0263,0;8.1027,.1086,0;7.5964,.9709,0;8.4588,1.4772,0;8.9651,.6149,0;7.2404,-.3977,0;6.734,.4646,0;

Duplicates CHEMBL5199817_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p0.sdf

Formula	C₂₉H₂₆ClN₃O₂
MW	484
InChIKey	PMAMAJIUFGBUCB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.6936
PSA	45.67
MR	147.509
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.66659
PM7_Total_Energy_ev	-5327.39074
PM7_Electronic_Energy_ev	-47950.58873
PM7_Dipole_Debye	1.37504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	480.46
PM7_COSMO_Volue_cubic_ang	563.43
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	6.606
PM7_Global_Hardness_ev	3.303
PM7_Global_Softness_ev	0.3027550711474417
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-0.82575
PM7_Electrophilicity_ev	3.9249869815319407
OPENEYE_Name	11-[3-[4-(2-chlorophenyl)piperazin-1-yl]propoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc2c(c1)-c3c4c(ccn3)cc(cc4C2=O)OCCCN5CCN(CC5)c6ccccc6Cl
Canonical_SMILES	Clc1ccccc1N1CCN(CC1)CCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1
InChI	1/C29H26ClN3O2/c30-25-8-3-4-9-26(25)33-15-13-32(14-16-33)12-5-17-35-21-18-20-10-11-31-28-22-6-1-2-7-23(22)29(34)24(19-21)27(20)28/h1-4,6-11,18-19H,5,12-17H2
InChI_3D	1S/C29H26ClN3O2/c30-25-8-3-4-9-26(25)33-15-13-32(14-16-33)12-5-17-35-21-18-20-10-11-31-28-22-6-1-2-7-23(22)29(34)24(19-21)27(20)28/h1-4,6-11,18-19H,5,12-17H2
AuxInfo	1/0/N:1,2,4,3,27,5,6,8,7,9,12,28,25,26,23,24,29,10,11,13,19,15,16,17,20,18,14,21,22,35,30,32,31,33,34/E:(13,14)(15,16)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s9d10;s13;d5;d6s15;s11d14;d7;s10d11;d8s18;s14s15;s16s17;;;s23;s24;;s27;s27;s12d21;s18s23s24;s25s26s28;d22;s19s29;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:.0014,1.0126,0;;13.0222,4.588,0;13.8947,4.0994,0;.8727,1.5179,0;.8749,-.5054,0;12.1598,4.0816,0;13.905,3.0943,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;12.1701,3.0765,0;5.2552,.0208,0;13.0428,2.5777,0;2.6179,1.524,0;2.6248,-.4979,0;11.3178,1.5702,0;10.4395,3.0662,0;10.4511,1.0613,0;9.5727,2.5573,0;7.8496,.5398,0;8.7119,1.0461,0;6.9872,.0335,0;2.604,2.5267,0;11.3078,2.5702,0;9.5743,1.5524,0;2.6275,-1.4979,0;6.1249,-.4729,0;13.053,1.5778,0;-.4317,1.2625,0;-.4332,-.2496,0;13.017,5.088,0;14.3248,4.3545,0;.8712,2.0179,0;.876,-1.0054,0;11.7246,4.3278,0;14.3413,2.85,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;11.8094,1.6616,0;11.4927,1.1018,0;10.1156,3.4472,0;10.7588,3.451,0;10.776,.6813,0;10.134,.6747,0;9.0806,2.4688,0;9.3992,3.0263,0;8.1027,.1086,0;7.5964,.9709,0;8.4588,1.4772,0;8.9651,.6149,0;7.2404,-.3977,0;6.734,.4646,0;
Duplicates	CHEMBL5199817_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p0.sdf