CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198200_p7 (2541120)

Formula C₃₁H₃₁ClN₃O₂

MW 513.06

InChIKey HZBCCSIJAUTPNR-VTVPPBJDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 6

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 2

XLogP3 0

XLogP 5.97

logP 6.688

PSA 46.87

MR 158.085

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.42092

PM7_Total_Energy_ev -5634.87725

PM7_Electronic_Energy_ev -56481.10389

PM7_Dipole_Debye 11.2518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.157

PM7_LUMO_Energy_ev -4.052

PM7_COSMO_Area_square_ang 491.34

PM7_COSMO_Volue_cubic_ang 616.19

PM7_Electron_Affinity_ev 4.052

PM7_Ionization_Energy_ev 11.157

PM7_Energy_Gap_ev 7.105

PM7_Global_Hardness_ev 3.5525

PM7_Global_Softness_ev 0.28149190710767064

PM7_Chemical_Potential_ev -7.6045

PM7_Electronigativity_ev 7.6045

PM7_Back_Donation_Energy_ev -0.888125

PM7_Electrophilicity_ev 8.13911615059817

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

Canonical_SMILES Clc1ccccc1N1CC[NH+](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/p+1/fC31H31ClN3O2/h34H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:.0014,1.0126,0;;16.5384,3.045,0;16.891,2.1092,0;.8727,1.5179,0;.8749,-.5054,0;15.5527,3.2134,0;16.2513,1.3338,0;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;14.913,2.438,0;5.2552,.0208,0;15.259,1.4943,0;2.6179,1.524,0;2.6248,-.4979,0;13.2907,1.8351,0;13.5828,3.5451,0;12.3,2.0043,0;12.592,3.7143,0;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;13.9272,2.6063,0;11.9457,2.9447,0;2.6275,-1.4979,0;6.1249,-.4729,0;14.6226,.7229,0;-.4317,1.2625,0;-.4332,-.2496,0;16.8566,3.4307,0;17.3842,2.0272,0;.8712,2.0179,0;.876,-1.0054,0;15.3784,3.682,0;16.4276,.866,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;13.7255,1.5882,0;13.1227,1.3642,0;13.5805,4.0451,0;14.0749,3.6337,0;12.3036,1.5043,0;11.8084,1.9129,0;12.1586,3.9637,0;12.7614,4.1848,0;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;11.623,3.3267,0;

Duplicates CHEMBL5198200_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p7.sdf

Formula	C₃₁H₃₁ClN₃O₂
MW	513.06
InChIKey	HZBCCSIJAUTPNR-VTVPPBJDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	6
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	2
XLogP3	0
XLogP	5.97
logP	6.688
PSA	46.87
MR	158.085
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.42092
PM7_Total_Energy_ev	-5634.87725
PM7_Electronic_Energy_ev	-56481.10389
PM7_Dipole_Debye	11.2518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.157
PM7_LUMO_Energy_ev	-4.052
PM7_COSMO_Area_square_ang	491.34
PM7_COSMO_Volue_cubic_ang	616.19
PM7_Electron_Affinity_ev	4.052
PM7_Ionization_Energy_ev	11.157
PM7_Energy_Gap_ev	7.105
PM7_Global_Hardness_ev	3.5525
PM7_Global_Softness_ev	0.28149190710767064
PM7_Chemical_Potential_ev	-7.6045
PM7_Electronigativity_ev	7.6045
PM7_Back_Donation_Energy_ev	-0.888125
PM7_Electrophilicity_ev	8.13911615059817
OPENEYE_Name	11-[5-[4-(2-chlorophenyl)piperazin-1-ium-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)OCCCCC[NH+]5CCN(CC5)c6ccccc6Cl
Canonical_SMILES	Clc1ccccc1N1CC[NH+](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/p+1/fC31H31ClN3O2/h34H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:.0014,1.0126,0;;16.5384,3.045,0;16.891,2.1092,0;.8727,1.5179,0;.8749,-.5054,0;15.5527,3.2134,0;16.2513,1.3338,0;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;14.913,2.438,0;5.2552,.0208,0;15.259,1.4943,0;2.6179,1.524,0;2.6248,-.4979,0;13.2907,1.8351,0;13.5828,3.5451,0;12.3,2.0043,0;12.592,3.7143,0;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;13.9272,2.6063,0;11.9457,2.9447,0;2.6275,-1.4979,0;6.1249,-.4729,0;14.6226,.7229,0;-.4317,1.2625,0;-.4332,-.2496,0;16.8566,3.4307,0;17.3842,2.0272,0;.8712,2.0179,0;.876,-1.0054,0;15.3784,3.682,0;16.4276,.866,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;13.7255,1.5882,0;13.1227,1.3642,0;13.5805,4.0451,0;14.0749,3.6337,0;12.3036,1.5043,0;11.8084,1.9129,0;12.1586,3.9637,0;12.7614,4.1848,0;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;11.623,3.3267,0;
Duplicates	CHEMBL5198200_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198200_p7.sdf