CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101603 (1705)

Formula C₃₆H₃₄ClN₃O₄

MW 608.14

InChIKey QDZGTJWEJGGEHS-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 6.83

PSA 91.76

MR 175.276

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.85694

PM7_Total_Energy_ev -6887.22019

PM7_Electronic_Energy_ev -70521.03796

PM7_Dipole_Debye 4.45814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 589.86

PM7_COSMO_Volue_cubic_ang 718.15

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.7196310588235293

OPENEYE_Name benzyl ~{N}-[(1~{R})-2-[4-(13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-piperidyl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)N2CCC(=C3c4ccc(cc4CCc5c3nccc5)Cl)CC2)Cc6ccc(cc6)O

Canonical_SMILES Oc1ccc(cc1)C[C@H](C(=O)N1CC/C(=C/2c3ccc(cc3CCc3c2nccc3)Cl)/CC1)NC(=O)OCc1ccccc1

InChI 1/C36H34ClN3O4/c37-29-12-15-31-28(22-29)11-10-27-7-4-18-38-34(27)33(31)26-16-19-40(20-17-26)35(42)32(21-24-8-13-30(41)14-9-24)39-36(43)44-23-25-5-2-1-3-6-25/h1-9,12-15,18,22,32,41H,10-11,16-17,19-21,23H2,(H,39,43)/f/h39H

InChI_3D 1S/C36H34ClN3O4/c37-29-12-15-31-28(22-29)11-10-27-7-4-18-38-34(27)33(31)26-16-19-40(20-17-26)35(42)32(21-24-8-13-30(41)14-9-24)39-36(43)44-23-25-5-2-1-3-6-25/h1-9,12-15,18,22,32,41H,10-11,16-17,19-21,23H2,(H,39,43)/t32-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,8,6,9,10,28,29,13,11,12,5,30,31,15,32,33,34,14,35,19,20,25,17,18,22,21,16,36,24,23,26,27,44,37,39,38,42,40,41,43/E:(2,3)(5,6)(8,9)(13,14)(16,17)(19,20)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;;;d9;s10;d5;;s4;s5;s6;s14d16;s9d10;d7s8;s11d12;s13d14;d17;s16s23;d24;;;s17;s18s28;s25;s25;s30;s31;s19;s20;s26s34;d15s23;s26s32s33;s27s36;d26;d27;s21;s27s35;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s39;s42;/rC:8.0196,-7.9852,0;7.5183,-7.1199,0;7.5259,-8.8549,0;;4.4941,-1.2472,0;.7377,.6898,0;6.5131,-7.1243,0;6.5207,-8.8593,0;.2813,-8.2871,0;-.5928,-6.7884,0;-.587,-8.7936,0;-1.4611,-7.2948,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;.274,-7.2871,0;6.0092,-7.994,0;-1.4626,-8.3,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.8655,-5.7758,0;3.5054,-7.139,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.1378,-6.7833,0;5.0092,-7.9984,0;2.0017,-6.2795,0;1.2003,-1.2778,0;2.8611,-4.7758,0;2.5055,-7.1434,0;3.7337,-6.2719,0;4.0016,-6.2708,0;-2.3264,-8.8038,0;4.0092,-8.0028,0;6.6129,.3497,0;8.5196,-7.983,0;7.767,-6.6862,0;7.7784,-9.2864,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;6.2625,-6.6917,0;6.2739,-9.2941,0;.7158,-8.5346,0;-.5942,-6.2884,0;-.5833,-9.2935,0;-1.8945,-7.0454,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;.8859,-6.3514,0;1.3897,-7.2153,0;5.007,-7.4984,0;5.0114,-8.4984,0;1.7498,-5.8476,0;2.2574,-7.5775,0;-2.3242,-9.3038,0;

Duplicates CHEMBL101603

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101603.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101603.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101603.sdf

Formula	C₃₆H₃₄ClN₃O₄
MW	608.14
InChIKey	QDZGTJWEJGGEHS-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	6.83
PSA	91.76
MR	175.276
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.85694
PM7_Total_Energy_ev	-6887.22019
PM7_Electronic_Energy_ev	-70521.03796
PM7_Dipole_Debye	4.45814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	589.86
PM7_COSMO_Volue_cubic_ang	718.15
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.7196310588235293
OPENEYE_Name	benzyl ~{N}-[(1~{R})-2-[4-(13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-piperidyl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)N2CCC(=C3c4ccc(cc4CCc5c3nccc5)Cl)CC2)Cc6ccc(cc6)O
Canonical_SMILES	Oc1ccc(cc1)C[C@H](C(=O)N1CC/C(=C/2c3ccc(cc3CCc3c2nccc3)Cl)/CC1)NC(=O)OCc1ccccc1
InChI	1/C36H34ClN3O4/c37-29-12-15-31-28(22-29)11-10-27-7-4-18-38-34(27)33(31)26-16-19-40(20-17-26)35(42)32(21-24-8-13-30(41)14-9-24)39-36(43)44-23-25-5-2-1-3-6-25/h1-9,12-15,18,22,32,41H,10-11,16-17,19-21,23H2,(H,39,43)/f/h39H
InChI_3D	1S/C36H34ClN3O4/c37-29-12-15-31-28(22-29)11-10-27-7-4-18-38-34(27)33(31)26-16-19-40(20-17-26)35(42)32(21-24-8-13-30(41)14-9-24)39-36(43)44-23-25-5-2-1-3-6-25/h1-9,12-15,18,22,32,41H,10-11,16-17,19-21,23H2,(H,39,43)/t32-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,8,6,9,10,28,29,13,11,12,5,30,31,15,32,33,34,14,35,19,20,25,17,18,22,21,16,36,24,23,26,27,44,37,39,38,42,40,41,43/E:(2,3)(5,6)(8,9)(13,14)(16,17)(19,20)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;;;d9;s10;d5;;s4;s5;s6;s14d16;s9d10;d7s8;s11d12;s13d14;d17;s16s23;d24;;;s17;s18s28;s25;s25;s30;s31;s19;s20;s26s34;d15s23;s26s32s33;s27s36;d26;d27;s21;s27s35;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s39;s42;/rC:8.0196,-7.9852,0;7.5183,-7.1199,0;7.5259,-8.8549,0;;4.4941,-1.2472,0;.7377,.6898,0;6.5131,-7.1243,0;6.5207,-8.8593,0;.2813,-8.2871,0;-.5928,-6.7884,0;-.587,-8.7936,0;-1.4611,-7.2948,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;.274,-7.2871,0;6.0092,-7.994,0;-1.4626,-8.3,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.8655,-5.7758,0;3.5054,-7.139,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.1378,-6.7833,0;5.0092,-7.9984,0;2.0017,-6.2795,0;1.2003,-1.2778,0;2.8611,-4.7758,0;2.5055,-7.1434,0;3.7337,-6.2719,0;4.0016,-6.2708,0;-2.3264,-8.8038,0;4.0092,-8.0028,0;6.6129,.3497,0;8.5196,-7.983,0;7.767,-6.6862,0;7.7784,-9.2864,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;6.2625,-6.6917,0;6.2739,-9.2941,0;.7158,-8.5346,0;-.5942,-6.2884,0;-.5833,-9.2935,0;-1.8945,-7.0454,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;.8859,-6.3514,0;1.3897,-7.2153,0;5.007,-7.4984,0;5.0114,-8.4984,0;1.7498,-5.8476,0;2.2574,-7.5775,0;-2.3242,-9.3038,0;
Duplicates	CHEMBL101603
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101603.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101603.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101603.sdf