CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189164_p0 (2531216)

Formula C₂₈H₂₉ClN₄O₅

MW 537.01

InChIKey IFJDMFZHKQTSNL-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 5.084

PSA 92.37

MR 150.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.4617

PM7_Total_Energy_ev -6317.56962

PM7_Electronic_Energy_ev -56979.86212

PM7_Dipole_Debye 3.93984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 527.36

PM7_COSMO_Volue_cubic_ang 614.38

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.7411740183579805

OPENEYE_Name ~{N}-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc3c(c2)OCO3)C)N(C(=O)Nc4ccc(cc4)Cl)CCN5CCOCC5

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc2c(c1)OCO2)CCN1CCOCC1

InChI 1/C28H29ClN4O5/c1-19-16-20(27(34)30-23-7-9-25-26(17-23)38-18-37-25)2-8-24(19)33(11-10-32-12-14-36-15-13-32)28(35)31-22-5-3-21(29)4-6-22/h2-9,16-17H,10-15,18H2,1H3,(H,30,34)(H,31,35)/f/h30-31H

InChI_3D 1S/C28H29ClN4O5/c1-19-16-20(27(34)30-23-7-9-25-26(17-23)38-18-37-25)2-8-24(19)33(11-10-32-12-14-36-15-13-32)28(35)31-22-5-3-21(29)4-6-22/h2-9,16-17H,10-15,18H2,1H3,(H,30,34)(H,31,35)

AuxInfo 1/1/N:26,1,7,8,4,5,3,2,6,27,28,21,22,23,24,9,10,25,12,11,18,13,14,15,16,17,19,20,38,30,31,29,32,33,34,37,35,36/E:(3,4)(5,6)(12,13)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1d9;s9;s4d5;s3d10;s2d12;s6;s10d16;s7d8;s11;;;;s21;s22;;s12;;s27;s21s22s27;s14s19;s13s20;s15s20s28;d19;d20;s16s25;s17s25;s23s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:3.2595,-5.8802,0;2.389,-5.3776,0;7.5939,-5.376,0;-1.7277,-4.9975,0;-2.5952,-3.495,0;8.4671,-5.875,0;-2.5982,-5.5001,0;-3.4657,-3.9976,0;4.127,-4.3777,0;6.7236,-6.8784,0;4.1241,-5.3777,0;3.2565,-3.8751,0;-1.7306,-3.9975,0;6.7222,-5.8777,0;2.383,-4.3725,0;8.4598,-6.8807,0;7.5869,-7.383,0;-3.4716,-5.0027,0;4.9901,-5.8777,0;.0015,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.7964,-8.4751,0;3.2594,-2.8751,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;5.8562,-5.3777,0;-.8645,-3.4975,0;.8675,-3.4975,0;4.9901,-6.8777,0;.0015,-4.9975,0;9.2071,-7.5557,0;7.7949,-8.3684,0;.8675,1.5129,0;-4.3377,-5.5027,0;3.2602,-6.3802,0;1.9567,-5.6289,0;7.5932,-4.876,0;-1.2943,-5.2469,0;-2.5944,-2.995,0;8.9005,-5.6256,0;-2.5967,-6.0001,0;-3.898,-3.7463,0;4.5604,-4.1283,0;6.2901,-7.1275,0;-.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;9.2717,-8.6302,0;8.6917,-8.964,0;2.7594,-2.8736,0;3.7594,-2.8765,0;3.2609,-2.3751,0;.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 CHEMBL5189164_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p0.sdf

Formula	C₂₈H₂₉ClN₄O₅
MW	537.01
InChIKey	IFJDMFZHKQTSNL-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	5.084
PSA	92.37
MR	150.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.4617
PM7_Total_Energy_ev	-6317.56962
PM7_Electronic_Energy_ev	-56979.86212
PM7_Dipole_Debye	3.93984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	527.36
PM7_COSMO_Volue_cubic_ang	614.38
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.7411740183579805
OPENEYE_Name	~{N}-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc3c(c2)OCO3)C)N(C(=O)Nc4ccc(cc4)Cl)CCN5CCOCC5
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc2c(c1)OCO2)CCN1CCOCC1
InChI	1/C28H29ClN4O5/c1-19-16-20(27(34)30-23-7-9-25-26(17-23)38-18-37-25)2-8-24(19)33(11-10-32-12-14-36-15-13-32)28(35)31-22-5-3-21(29)4-6-22/h2-9,16-17H,10-15,18H2,1H3,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C28H29ClN4O5/c1-19-16-20(27(34)30-23-7-9-25-26(17-23)38-18-37-25)2-8-24(19)33(11-10-32-12-14-36-15-13-32)28(35)31-22-5-3-21(29)4-6-22/h2-9,16-17H,10-15,18H2,1H3,(H,30,34)(H,31,35)
AuxInfo	1/1/N:26,1,7,8,4,5,3,2,6,27,28,21,22,23,24,9,10,25,12,11,18,13,14,15,16,17,19,20,38,30,31,29,32,33,34,37,35,36/E:(3,4)(5,6)(12,13)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1d9;s9;s4d5;s3d10;s2d12;s6;s10d16;s7d8;s11;;;;s21;s22;;s12;;s27;s21s22s27;s14s19;s13s20;s15s20s28;d19;d20;s16s25;s17s25;s23s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:3.2595,-5.8802,0;2.389,-5.3776,0;7.5939,-5.376,0;-1.7277,-4.9975,0;-2.5952,-3.495,0;8.4671,-5.875,0;-2.5982,-5.5001,0;-3.4657,-3.9976,0;4.127,-4.3777,0;6.7236,-6.8784,0;4.1241,-5.3777,0;3.2565,-3.8751,0;-1.7306,-3.9975,0;6.7222,-5.8777,0;2.383,-4.3725,0;8.4598,-6.8807,0;7.5869,-7.383,0;-3.4716,-5.0027,0;4.9901,-5.8777,0;.0015,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.7964,-8.4751,0;3.2594,-2.8751,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;5.8562,-5.3777,0;-.8645,-3.4975,0;.8675,-3.4975,0;4.9901,-6.8777,0;.0015,-4.9975,0;9.2071,-7.5557,0;7.7949,-8.3684,0;.8675,1.5129,0;-4.3377,-5.5027,0;3.2602,-6.3802,0;1.9567,-5.6289,0;7.5932,-4.876,0;-1.2943,-5.2469,0;-2.5944,-2.995,0;8.9005,-5.6256,0;-2.5967,-6.0001,0;-3.898,-3.7463,0;4.5604,-4.1283,0;6.2901,-7.1275,0;-.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;9.2717,-8.6302,0;8.6917,-8.964,0;2.7594,-2.8736,0;3.7594,-2.8765,0;3.2609,-2.3751,0;.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	CHEMBL5189164_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p0.sdf