CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190767_p0 (2533026)

Formula C₂₉H₃₁ClN₄O₄

MW 535.04

InChIKey HFEGHARUVSNNLM-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.76

logP 5.5579

PSA 90.98

MR 154.266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.47315

PM7_Total_Energy_ev -6173.19618

PM7_Electronic_Energy_ev -56244.84233

PM7_Dipole_Debye 6.16749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 542.4

PM7_COSMO_Volue_cubic_ang 629.45

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 3.0094392071549434

OPENEYE_Name ~{N}-(4-acetylphenyl)-4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-benzamide

SMILES c1cc(ccc1C(=O)C)NC(=O)c2ccc(c(c2)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc(cc1)C(=O)C)CCN1CCOCC1

InChI 1/C29H31ClN4O4/c1-20-19-23(28(36)31-25-8-3-22(4-9-25)21(2)35)5-12-27(20)34(14-13-33-15-17-38-18-16-33)29(37)32-26-10-6-24(30)7-11-26/h3-12,19H,13-18H2,1-2H3,(H,31,36)(H,32,37)/f/h31-32H

InChI_3D 1S/C29H31ClN4O4/c1-20-19-23(28(36)31-25-8-3-22(4-9-25)21(2)35)5-12-27(20)34(14-13-33-15-17-38-18-16-33)29(37)32-26-10-6-24(30)7-11-26/h3-12,19H,13-18H2,1-2H3,(H,31,36)(H,32,37)

AuxInfo 1/1/N:26,27,1,2,3,9,10,4,5,7,8,6,28,29,22,23,24,25,11,14,19,12,13,18,15,16,17,20,21,38,31,32,30,33,34,35,36,37/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s8;;s1d2;s3d11;s11;s4d5;s7d8;s6d14;s9d10;s12;s13;;;;s22;s23;s14;s19;;s28;s22s23s28;s15s20;s16s21;s17s21s29;d19;d20;d21;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;/rC:7.5986,-7.3854,0;8.4661,-5.8829,0;3.2595,-5.8802,0;6.7281,-6.8828,0;7.5956,-5.3803,0;2.389,-5.3776,0;-1.7277,-4.9975,0;-2.5952,-3.495,0;-2.5982,-5.5001,0;-3.4657,-3.9976,0;4.127,-4.3777,0;8.4632,-6.8829,0;4.1241,-5.3777,0;3.2565,-3.8751,0;6.7222,-5.8777,0;-1.7306,-3.9975,0;2.383,-4.3725,0;-3.4716,-5.0027,0;9.3293,-7.3829,0;4.9901,-5.8777,0;.0015,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2594,-2.8751,0;9.3293,-8.3829,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;5.8562,-5.3777,0;-.8645,-3.4975,0;.8675,-3.4975,0;10.1953,-6.8829,0;4.9901,-6.8777,0;.0015,-4.9975,0;.8675,1.5129,0;-4.3377,-5.5027,0;7.5994,-7.8854,0;8.8995,-5.6335,0;3.2602,-6.3802,0;6.2958,-7.1341,0;7.5971,-4.8803,0;1.9567,-5.6289,0;-1.2943,-5.2469,0;-2.5944,-2.995,0;-2.5967,-6.0001,0;-3.898,-3.7463,0;4.5604,-4.1283,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.7594,-2.8736,0;3.7594,-2.8765,0;3.2609,-2.3751,0;8.8293,-8.3829,0;9.8293,-8.3829,0;9.3293,-8.8829,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;5.8562,-4.8777,0;-.8645,-2.9975,0;

Duplicates CHEMBL5190767_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p0.sdf

Formula	C₂₉H₃₁ClN₄O₄
MW	535.04
InChIKey	HFEGHARUVSNNLM-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.76
logP	5.5579
PSA	90.98
MR	154.266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.47315
PM7_Total_Energy_ev	-6173.19618
PM7_Electronic_Energy_ev	-56244.84233
PM7_Dipole_Debye	6.16749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	542.4
PM7_COSMO_Volue_cubic_ang	629.45
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	3.0094392071549434
OPENEYE_Name	~{N}-(4-acetylphenyl)-4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-benzamide
SMILES	c1cc(ccc1C(=O)C)NC(=O)c2ccc(c(c2)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc(cc1)C(=O)C)CCN1CCOCC1
InChI	1/C29H31ClN4O4/c1-20-19-23(28(36)31-25-8-3-22(4-9-25)21(2)35)5-12-27(20)34(14-13-33-15-17-38-18-16-33)29(37)32-26-10-6-24(30)7-11-26/h3-12,19H,13-18H2,1-2H3,(H,31,36)(H,32,37)/f/h31-32H
InChI_3D	1S/C29H31ClN4O4/c1-20-19-23(28(36)31-25-8-3-22(4-9-25)21(2)35)5-12-27(20)34(14-13-33-15-17-38-18-16-33)29(37)32-26-10-6-24(30)7-11-26/h3-12,19H,13-18H2,1-2H3,(H,31,36)(H,32,37)
AuxInfo	1/1/N:26,27,1,2,3,9,10,4,5,7,8,6,28,29,22,23,24,25,11,14,19,12,13,18,15,16,17,20,21,38,31,32,30,33,34,35,36,37/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s8;;s1d2;s3d11;s11;s4d5;s7d8;s6d14;s9d10;s12;s13;;;;s22;s23;s14;s19;;s28;s22s23s28;s15s20;s16s21;s17s21s29;d19;d20;d21;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;/rC:7.5986,-7.3854,0;8.4661,-5.8829,0;3.2595,-5.8802,0;6.7281,-6.8828,0;7.5956,-5.3803,0;2.389,-5.3776,0;-1.7277,-4.9975,0;-2.5952,-3.495,0;-2.5982,-5.5001,0;-3.4657,-3.9976,0;4.127,-4.3777,0;8.4632,-6.8829,0;4.1241,-5.3777,0;3.2565,-3.8751,0;6.7222,-5.8777,0;-1.7306,-3.9975,0;2.383,-4.3725,0;-3.4716,-5.0027,0;9.3293,-7.3829,0;4.9901,-5.8777,0;.0015,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2594,-2.8751,0;9.3293,-8.3829,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;5.8562,-5.3777,0;-.8645,-3.4975,0;.8675,-3.4975,0;10.1953,-6.8829,0;4.9901,-6.8777,0;.0015,-4.9975,0;.8675,1.5129,0;-4.3377,-5.5027,0;7.5994,-7.8854,0;8.8995,-5.6335,0;3.2602,-6.3802,0;6.2958,-7.1341,0;7.5971,-4.8803,0;1.9567,-5.6289,0;-1.2943,-5.2469,0;-2.5944,-2.995,0;-2.5967,-6.0001,0;-3.898,-3.7463,0;4.5604,-4.1283,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.7594,-2.8736,0;3.7594,-2.8765,0;3.2609,-2.3751,0;8.8293,-8.3829,0;9.8293,-8.3829,0;9.3293,-8.8829,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;5.8562,-4.8777,0;-.8645,-2.9975,0;
Duplicates	CHEMBL5190767_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p0.sdf