CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190684_p0 (2532930)

Formula C₂₅H₂₉ClN₆O₃

MW 497

InChIKey VVCFVYNHXZUIHF-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.0888

PSA 91.73

MR 141.119

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.37586

PM7_Total_Energy_ev -5730.86164

PM7_Electronic_Energy_ev -51533.40187

PM7_Dipole_Debye 6.39303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 504.45

PM7_COSMO_Volue_cubic_ang 580.19

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.0213716130263326

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

SMILES c1cc(c(cc1C(=O)Nc2cnn(c2)C)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1cnn(c1)C)CCN1CCOCC1

InChI 1/C25H29ClN6O3/c1-18-15-19(24(33)28-22-16-27-30(2)17-22)3-8-23(18)32(10-9-31-11-13-35-14-12-31)25(34)29-21-6-4-20(26)5-7-21/h3-8,15-17H,9-14H2,1-2H3,(H,28,33)(H,29,34)/f/h28-29H

InChI_3D 1S/C25H29ClN6O3/c1-18-15-19(24(33)28-22-16-27-30(2)17-22)3-8-23(18)32(10-9-31-11-13-35-14-12-31)25(34)29-21-6-4-20(26)5-7-21/h3-8,15-17H,9-14H2,1-2H3,(H,28,33)(H,29,34)

AuxInfo 1/1/N:22,23,1,5,6,3,4,2,24,25,18,19,20,21,7,8,9,11,10,15,12,14,13,16,17,35,26,29,30,27,28,31,32,33,34/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s7;s3d4;s2d11;s8d9;s5d6;s10;;;;s18;s19;s11;;;s24;d8;s9s23s26;s18s19s24;s14s16;s12s17;s13s17s25;d16;d17;s20s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:3.2595,-5.8802,0;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;5.962,-8.372,0;6.7716,-6.9716,0;4.1241,-5.3777,0;3.2565,-3.8751,0;-1.7306,-3.9975,0;2.383,-4.3725,0;5.8562,-7.3777,0;-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;3.2594,-2.8751,0;8.4371,-7.6105,0;.8675,-1.4975,0;.8675,-2.4975,0;6.9395,-8.5847,0;7.4426,-7.7151,0;.8675,-.4975,0;4.9901,-6.8777,0;-.8645,-3.4975,0;.8675,-3.4975,0;5.8562,-5.3777,0;.0015,-4.9975,0;.8675,1.5129,0;-4.3377,-5.5027,0;3.2602,-6.3802,0;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;5.5898,-8.7059,0;6.8756,-6.4825,0;-.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;8.4894,-8.1078,0;8.3848,-7.1132,0;8.9344,-7.5582,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;4.5571,-7.1277,0;-.8645,-2.9975,0;

Duplicates CHEMBL5190684_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p0.sdf

Formula	C₂₅H₂₉ClN₆O₃
MW	497
InChIKey	VVCFVYNHXZUIHF-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.0888
PSA	91.73
MR	141.119
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.37586
PM7_Total_Energy_ev	-5730.86164
PM7_Electronic_Energy_ev	-51533.40187
PM7_Dipole_Debye	6.39303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	504.45
PM7_COSMO_Volue_cubic_ang	580.19
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.0213716130263326
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-~{N}-(1-methylpyrazol-4-yl)benzamide
SMILES	c1cc(c(cc1C(=O)Nc2cnn(c2)C)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1cnn(c1)C)CCN1CCOCC1
InChI	1/C25H29ClN6O3/c1-18-15-19(24(33)28-22-16-27-30(2)17-22)3-8-23(18)32(10-9-31-11-13-35-14-12-31)25(34)29-21-6-4-20(26)5-7-21/h3-8,15-17H,9-14H2,1-2H3,(H,28,33)(H,29,34)/f/h28-29H
InChI_3D	1S/C25H29ClN6O3/c1-18-15-19(24(33)28-22-16-27-30(2)17-22)3-8-23(18)32(10-9-31-11-13-35-14-12-31)25(34)29-21-6-4-20(26)5-7-21/h3-8,15-17H,9-14H2,1-2H3,(H,28,33)(H,29,34)
AuxInfo	1/1/N:22,23,1,5,6,3,4,2,24,25,18,19,20,21,7,8,9,11,10,15,12,14,13,16,17,35,26,29,30,27,28,31,32,33,34/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s7;s3d4;s2d11;s8d9;s5d6;s10;;;;s18;s19;s11;;;s24;d8;s9s23s26;s18s19s24;s14s16;s12s17;s13s17s25;d16;d17;s20s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:3.2595,-5.8802,0;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;5.962,-8.372,0;6.7716,-6.9716,0;4.1241,-5.3777,0;3.2565,-3.8751,0;-1.7306,-3.9975,0;2.383,-4.3725,0;5.8562,-7.3777,0;-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;3.2594,-2.8751,0;8.4371,-7.6105,0;.8675,-1.4975,0;.8675,-2.4975,0;6.9395,-8.5847,0;7.4426,-7.7151,0;.8675,-.4975,0;4.9901,-6.8777,0;-.8645,-3.4975,0;.8675,-3.4975,0;5.8562,-5.3777,0;.0015,-4.9975,0;.8675,1.5129,0;-4.3377,-5.5027,0;3.2602,-6.3802,0;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;5.5898,-8.7059,0;6.8756,-6.4825,0;-.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;8.4894,-8.1078,0;8.3848,-7.1132,0;8.9344,-7.5582,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;4.5571,-7.1277,0;-.8645,-2.9975,0;
Duplicates	CHEMBL5190684_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p0.sdf