CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199761_p0 (2542756)

Formula C₂₁H₂₅ClN₄O₃

MW 416.91

InChIKey RBYBNYUBXXJJDY-ZGZFQTMPNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.8292

PSA 87.9

MR 117.953

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.60772

PM7_Total_Energy_ev -4814.62023

PM7_Electronic_Energy_ev -40332.88262

PM7_Dipole_Debye 4.95131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 422.62

PM7_COSMO_Volue_cubic_ang 488.62

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 3.101354706175299

OPENEYE_Name 4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-benzamide

SMILES c1cc(c(cc1C(=O)N)C)N(C(=O)Nc2ccc(cc2)Cl)CCN3CCOCC3

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

InChI 1/C21H25ClN4O3/c1-15-14-16(20(23)27)2-7-19(15)26(9-8-25-10-12-29-13-11-25)21(28)24-18-5-3-17(22)4-6-18/h2-7,14H,8-13H2,1H3,(H2,23,27)(H,24,28)/f/h24H,23H2

InChI_3D 1S/C21H25ClN4O3/c1-15-14-16(20(23)27)2-7-19(15)26(9-8-25-10-12-29-13-11-25)21(28)24-18-5-3-17(22)4-6-18/h2-7,14H,8-13H2,1H3,(H2,23,27)(H,24,28)

AuxInfo 1/1/N:19,1,5,6,3,4,2,20,21,15,16,17,18,7,9,8,12,10,11,13,14,29,23,24,22,25,26,27,28/E:(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s7;s3d4;s2d9;s5d6;s8;;;;s15;s16;s9;;s20;s15s16s20;s13;s10s14;s11s14s21;d13;d14;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s24;/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;4.1241,-5.3777,0;3.2565,-3.8751,0;-1.7306,-3.9975,0;2.383,-4.3725,0;-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;.8675,-1.4975,0;.8675,-2.4975,0;.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;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;4.5571,-7.1277,0;5.4231,-7.1277,0;-.8645,-2.9975,0;

Duplicates CHEMBL5199761_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p0.sdf

Formula	C₂₁H₂₅ClN₄O₃
MW	416.91
InChIKey	RBYBNYUBXXJJDY-ZGZFQTMPNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.8292
PSA	87.9
MR	117.953
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.60772
PM7_Total_Energy_ev	-4814.62023
PM7_Electronic_Energy_ev	-40332.88262
PM7_Dipole_Debye	4.95131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	422.62
PM7_COSMO_Volue_cubic_ang	488.62
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	3.101354706175299
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)N)C)N(C(=O)Nc2ccc(cc2)Cl)CCN3CCOCC3
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)N)CCN1CCOCC1
InChI	1/C21H25ClN4O3/c1-15-14-16(20(23)27)2-7-19(15)26(9-8-25-10-12-29-13-11-25)21(28)24-18-5-3-17(22)4-6-18/h2-7,14H,8-13H2,1H3,(H2,23,27)(H,24,28)/f/h24H,23H2
InChI_3D	1S/C21H25ClN4O3/c1-15-14-16(20(23)27)2-7-19(15)26(9-8-25-10-12-29-13-11-25)21(28)24-18-5-3-17(22)4-6-18/h2-7,14H,8-13H2,1H3,(H2,23,27)(H,24,28)
AuxInfo	1/1/N:19,1,5,6,3,4,2,20,21,15,16,17,18,7,9,8,12,10,11,13,14,29,23,24,22,25,26,27,28/E:(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s7;s3d4;s2d9;s5d6;s8;;;;s15;s16;s9;;s20;s15s16s20;s13;s10s14;s11s14s21;d13;d14;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s24;/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;4.1241,-5.3777,0;3.2565,-3.8751,0;-1.7306,-3.9975,0;2.383,-4.3725,0;-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;.8675,-1.4975,0;.8675,-2.4975,0;.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;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;4.5571,-7.1277,0;5.4231,-7.1277,0;-.8645,-2.9975,0;
Duplicates	CHEMBL5199761_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p0.sdf