CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199817_p7 (2542812)

Formula C₂₉H₂₇ClN₃O₂

MW 485

InChIKey PMAMAJIUFGBUCB-HRNKFSBDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.9078

PSA 46.87

MR 148.471

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.49841

PM7_Total_Energy_ev -5334.78444

PM7_Electronic_Energy_ev -49533.45328

PM7_Dipole_Debye 11.50841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.058

PM7_LUMO_Energy_ev -3.943

PM7_COSMO_Area_square_ang 472.73

PM7_COSMO_Volue_cubic_ang 570.14

PM7_Electron_Affinity_ev 3.943

PM7_Ionization_Energy_ev 11.058

PM7_Energy_Gap_ev 7.115

PM7_Global_Hardness_ev 3.5575

PM7_Global_Softness_ev 0.28109627547434995

PM7_Chemical_Potential_ev -7.5005

PM7_Electronigativity_ev 7.5005

PM7_Back_Donation_Energy_ev -0.889375

PM7_Electrophilicity_ev 7.906886893886156

OPENEYE_Name 11-[3-[4-(2-chlorophenyl)piperazin-1-ium-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)OCCC[NH+]5CCN(CC5)c6ccccc6Cl

Canonical_SMILES Clc1ccccc1N1CC[NH+](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/p+1/fC29H27ClN3O2/h32H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:.0014,1.0126,0;;14.8137,2.0324,0;15.1663,1.0966,0;.8727,1.5179,0;.8749,-.5054,0;13.828,2.2007,0;14.5266,.3212,0;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;13.1883,1.4253,0;5.2552,.0208,0;13.5343,.4817,0;2.6179,1.524,0;2.6248,-.4979,0;11.566,.8224,0;11.8581,2.5325,0;10.5752,.9917,0;10.8673,2.7017,0;7.8496,.5398,0;8.7119,1.0461,0;6.9872,.0335,0;2.604,2.5267,0;12.2025,1.5937,0;10.221,1.9321,0;2.6275,-1.4979,0;6.1249,-.4729,0;12.8979,-.2897,0;-.4317,1.2625,0;-.4332,-.2496,0;15.1319,2.4181,0;15.6595,1.0146,0;.8712,2.0179,0;.876,-1.0054,0;13.6537,2.6694,0;14.7029,-.1467,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;12.0008,.5756,0;11.398,.3515,0;11.8558,3.0325,0;12.3502,2.6211,0;10.5789,.4917,0;10.0837,.9003,0;10.4339,2.951,0;11.0367,3.1721,0;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;9.8983,2.314,0;

Duplicates CHEMBL5199817_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p7.sdf

Formula	C₂₉H₂₇ClN₃O₂
MW	485
InChIKey	PMAMAJIUFGBUCB-HRNKFSBDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.9078
PSA	46.87
MR	148.471
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.49841
PM7_Total_Energy_ev	-5334.78444
PM7_Electronic_Energy_ev	-49533.45328
PM7_Dipole_Debye	11.50841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.058
PM7_LUMO_Energy_ev	-3.943
PM7_COSMO_Area_square_ang	472.73
PM7_COSMO_Volue_cubic_ang	570.14
PM7_Electron_Affinity_ev	3.943
PM7_Ionization_Energy_ev	11.058
PM7_Energy_Gap_ev	7.115
PM7_Global_Hardness_ev	3.5575
PM7_Global_Softness_ev	0.28109627547434995
PM7_Chemical_Potential_ev	-7.5005
PM7_Electronigativity_ev	7.5005
PM7_Back_Donation_Energy_ev	-0.889375
PM7_Electrophilicity_ev	7.906886893886156
OPENEYE_Name	11-[3-[4-(2-chlorophenyl)piperazin-1-ium-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)OCCC[NH+]5CCN(CC5)c6ccccc6Cl
Canonical_SMILES	Clc1ccccc1N1CC[NH+](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/p+1/fC29H27ClN3O2/h32H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:.0014,1.0126,0;;14.8137,2.0324,0;15.1663,1.0966,0;.8727,1.5179,0;.8749,-.5054,0;13.828,2.2007,0;14.5266,.3212,0;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;13.1883,1.4253,0;5.2552,.0208,0;13.5343,.4817,0;2.6179,1.524,0;2.6248,-.4979,0;11.566,.8224,0;11.8581,2.5325,0;10.5752,.9917,0;10.8673,2.7017,0;7.8496,.5398,0;8.7119,1.0461,0;6.9872,.0335,0;2.604,2.5267,0;12.2025,1.5937,0;10.221,1.9321,0;2.6275,-1.4979,0;6.1249,-.4729,0;12.8979,-.2897,0;-.4317,1.2625,0;-.4332,-.2496,0;15.1319,2.4181,0;15.6595,1.0146,0;.8712,2.0179,0;.876,-1.0054,0;13.6537,2.6694,0;14.7029,-.1467,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;12.0008,.5756,0;11.398,.3515,0;11.8558,3.0325,0;12.3502,2.6211,0;10.5789,.4917,0;10.0837,.9003,0;10.4339,2.951,0;11.0367,3.1721,0;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;9.8983,2.314,0;
Duplicates	CHEMBL5199817_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199817_p7.sdf