CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198200_p0 (2541119)

Formula C₃₁H₃₀ClN₃O₂

MW 512.05

InChIKey HZBCCSIJAUTPNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 6

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 2

XLogP3 0

XLogP 5.97

logP 6.4738

PSA 45.67

MR 157.123

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.16065

PM7_Total_Energy_ev -5627.29238

PM7_Electronic_Energy_ev -56970.75678

PM7_Dipole_Debye 3.8956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev -1.877

PM7_COSMO_Area_square_ang 479.27

PM7_COSMO_Volue_cubic_ang 618.93

PM7_Electron_Affinity_ev 1.877

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 6.267

PM7_Global_Hardness_ev 3.1335

PM7_Global_Softness_ev 0.31913196106590075

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -0.783375

PM7_Electrophilicity_ev 4.005921533429073

OPENEYE_Name 11-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentoxy]-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)OCCCCCN5CCN(CC5)c6ccccc6Cl

Canonical_SMILES Clc1ccccc1N1CCN(CC1)CCCCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1

InChI 1/C31H30ClN3O2/c32-27-10-4-5-11-28(27)35-17-15-34(16-18-35)14-6-1-7-19-37-23-20-22-12-13-33-30-24-8-2-3-9-25(24)31(36)26(21-23)29(22)30/h2-5,8-13,20-21H,1,6-7,14-19H2

InChI_3D 1S/C31H30ClN3O2/c32-27-10-4-5-11-28(27)35-17-15-34(16-18-35)14-6-1-7-19-37-23-20-22-12-13-33-30-24-8-2-3-9-25(24)31(36)26(21-23)29(22)30/h2-5,8-13,20-21H,1,6-7,14-19H2

AuxInfo 1/0/N:27,1,2,4,3,28,29,5,6,8,7,9,12,30,25,26,23,24,31,10,11,13,19,15,16,17,20,18,14,21,22,37,32,34,33,35,36/E:(15,16)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s9d10;s13;d5;d6s15;s11d14;d7;s10d11;d8s18;s14s15;s16s17;;;s23;s24;;s27;s27;s28;s29;s12d21;s18s23s24;s25s26s30;d22;s19s31;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;s30;s30;s31;s31;/rC:.0014,1.0126,0;;14.7469,5.6006,0;15.6194,5.112,0;.8727,1.5179,0;.8749,-.5054,0;13.8845,5.0943,0;15.6297,4.1069,0;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;13.8948,4.0891,0;5.2552,.0208,0;14.7675,3.5903,0;2.6179,1.524,0;2.6248,-.4979,0;13.0425,2.5828,0;12.1642,4.0789,0;12.1758,2.074,0;11.2974,3.57,0;8.7119,1.0461,0;9.5743,1.5524,0;7.8496,.5398,0;10.4366,2.0587,0;6.9872,.0335,0;2.604,2.5267,0;13.0325,3.5828,0;11.299,2.565,0;2.6275,-1.4979,0;6.1249,-.4729,0;14.7777,2.5904,0;-.4317,1.2625,0;-.4332,-.2496,0;14.7417,6.1006,0;16.0495,5.3671,0;.8712,2.0179,0;.876,-1.0054,0;13.4493,5.3404,0;16.066,3.8626,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;13.5341,2.6742,0;13.2174,2.1144,0;11.8403,4.4598,0;12.4835,4.4636,0;12.5007,1.6939,0;11.8587,1.6874,0;10.8053,3.4814,0;11.1239,4.0389,0;8.9651,.6149,0;8.4588,1.4772,0;9.3211,1.9836,0;9.8274,1.1212,0;8.1027,.1086,0;7.5964,.9709,0;10.1835,2.4899,0;10.6898,1.6275,0;7.2404,-.3977,0;6.734,.4646,0;

Duplicates CHEMBL5198200_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p0.sdf

Formula	C₃₁H₃₀ClN₃O₂
MW	512.05
InChIKey	HZBCCSIJAUTPNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	6
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	2
XLogP3	0
XLogP	5.97
logP	6.4738
PSA	45.67
MR	157.123
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.16065
PM7_Total_Energy_ev	-5627.29238
PM7_Electronic_Energy_ev	-56970.75678
PM7_Dipole_Debye	3.8956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	-1.877
PM7_COSMO_Area_square_ang	479.27
PM7_COSMO_Volue_cubic_ang	618.93
PM7_Electron_Affinity_ev	1.877
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	6.267
PM7_Global_Hardness_ev	3.1335
PM7_Global_Softness_ev	0.31913196106590075
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-0.783375
PM7_Electrophilicity_ev	4.005921533429073
OPENEYE_Name	11-[5-[4-(2-chlorophenyl)piperazin-1-yl]pentoxy]-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)OCCCCCN5CCN(CC5)c6ccccc6Cl
Canonical_SMILES	Clc1ccccc1N1CCN(CC1)CCCCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1
InChI	1/C31H30ClN3O2/c32-27-10-4-5-11-28(27)35-17-15-34(16-18-35)14-6-1-7-19-37-23-20-22-12-13-33-30-24-8-2-3-9-25(24)31(36)26(21-23)29(22)30/h2-5,8-13,20-21H,1,6-7,14-19H2
InChI_3D	1S/C31H30ClN3O2/c32-27-10-4-5-11-28(27)35-17-15-34(16-18-35)14-6-1-7-19-37-23-20-22-12-13-33-30-24-8-2-3-9-25(24)31(36)26(21-23)29(22)30/h2-5,8-13,20-21H,1,6-7,14-19H2
AuxInfo	1/0/N:27,1,2,4,3,28,29,5,6,8,7,9,12,30,25,26,23,24,31,10,11,13,19,15,16,17,20,18,14,21,22,37,32,34,33,35,36/E:(15,16)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s9d10;s13;d5;d6s15;s11d14;d7;s10d11;d8s18;s14s15;s16s17;;;s23;s24;;s27;s27;s28;s29;s12d21;s18s23s24;s25s26s30;d22;s19s31;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;s30;s30;s31;s31;/rC:.0014,1.0126,0;;14.7469,5.6006,0;15.6194,5.112,0;.8727,1.5179,0;.8749,-.5054,0;13.8845,5.0943,0;15.6297,4.1069,0;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;13.8948,4.0891,0;5.2552,.0208,0;14.7675,3.5903,0;2.6179,1.524,0;2.6248,-.4979,0;13.0425,2.5828,0;12.1642,4.0789,0;12.1758,2.074,0;11.2974,3.57,0;8.7119,1.0461,0;9.5743,1.5524,0;7.8496,.5398,0;10.4366,2.0587,0;6.9872,.0335,0;2.604,2.5267,0;13.0325,3.5828,0;11.299,2.565,0;2.6275,-1.4979,0;6.1249,-.4729,0;14.7777,2.5904,0;-.4317,1.2625,0;-.4332,-.2496,0;14.7417,6.1006,0;16.0495,5.3671,0;.8712,2.0179,0;.876,-1.0054,0;13.4493,5.3404,0;16.066,3.8626,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;13.5341,2.6742,0;13.2174,2.1144,0;11.8403,4.4598,0;12.4835,4.4636,0;12.5007,1.6939,0;11.8587,1.6874,0;10.8053,3.4814,0;11.1239,4.0389,0;8.9651,.6149,0;8.4588,1.4772,0;9.3211,1.9836,0;9.8274,1.1212,0;8.1027,.1086,0;7.5964,.9709,0;10.1835,2.4899,0;10.6898,1.6275,0;7.2404,-.3977,0;6.734,.4646,0;
Duplicates	CHEMBL5198200_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p0.sdf