CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199761_p7 (2542757)

Formula C₂₁H₂₆ClN₄O₃

MW 417.91

InChIKey RBYBNYUBXXJJDY-GZDWHEOANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.0434

PSA 89.1

MR 118.915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.90546

PM7_Total_Energy_ev -4822.1094

PM7_Electronic_Energy_ev -41972.56257

PM7_Dipole_Debye 12.07939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.545

PM7_LUMO_Energy_ev -3.523

PM7_COSMO_Area_square_ang 411.45

PM7_COSMO_Volue_cubic_ang 492.28

PM7_Electron_Affinity_ev 3.523

PM7_Ionization_Energy_ev 11.545

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -7.534

PM7_Electronigativity_ev 7.534

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 7.0756863625031166

OPENEYE_Name 4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-benzamide

SMILES c1cc(c(cc1C(=O)N)C)N(C(=O)Nc2ccc(cc2)Cl)CC[NH+]3CCOCC3

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)N)CC[NH+]1CCOCC1

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)/p+1/fC21H26ClN4O3/h24-25H,23H2/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:2.9711,-6.735,0;3.3158,-5.7908,0;6.2279,-2.8563,0;5.9283,-1.1474,0;7.218,-2.6827,0;6.9184,-.9738,0;1.3413,-6.14,0;1.9856,-6.9049,0;1.686,-5.1958,0;5.5881,-2.0877,0;2.675,-5.0164,0;7.5682,-1.7406,0;1.6427,-7.8442,0;4.2601,-3.1998,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0417,-4.431,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;2.2847,-8.6109,0;4.6031,-2.2604,0;3.2752,-3.3725,0;.6577,-8.0169,0;4.9022,-3.9665,0;.8675,1.5129,0;8.5532,-1.5679,0;3.2916,-7.1188,0;3.8086,-5.7059,0;6.0557,-3.3257,0;5.6067,-.7645,0;7.5379,-3.067,0;7.0884,-.5036,0;.849,-6.2271,0;-.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;1.4241,-4.1089,0;.6594,-4.7532,0;.7196,-4.0487,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;2.7772,-8.5246,0;2.1133,-9.0806,0;4.2821,-1.8771,0;.5465,-.8808,0;

Duplicates CHEMBL5199761_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p7.sdf

Formula	C₂₁H₂₆ClN₄O₃
MW	417.91
InChIKey	RBYBNYUBXXJJDY-GZDWHEOANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.0434
PSA	89.1
MR	118.915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.90546
PM7_Total_Energy_ev	-4822.1094
PM7_Electronic_Energy_ev	-41972.56257
PM7_Dipole_Debye	12.07939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.545
PM7_LUMO_Energy_ev	-3.523
PM7_COSMO_Area_square_ang	411.45
PM7_COSMO_Volue_cubic_ang	492.28
PM7_Electron_Affinity_ev	3.523
PM7_Ionization_Energy_ev	11.545
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-7.534
PM7_Electronigativity_ev	7.534
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	7.0756863625031166
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)N)C)N(C(=O)Nc2ccc(cc2)Cl)CC[NH+]3CCOCC3
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)N)CC[NH+]1CCOCC1
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)/p+1/fC21H26ClN4O3/h24-25H,23H2/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:2.9711,-6.735,0;3.3158,-5.7908,0;6.2279,-2.8563,0;5.9283,-1.1474,0;7.218,-2.6827,0;6.9184,-.9738,0;1.3413,-6.14,0;1.9856,-6.9049,0;1.686,-5.1958,0;5.5881,-2.0877,0;2.675,-5.0164,0;7.5682,-1.7406,0;1.6427,-7.8442,0;4.2601,-3.1998,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0417,-4.431,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;2.2847,-8.6109,0;4.6031,-2.2604,0;3.2752,-3.3725,0;.6577,-8.0169,0;4.9022,-3.9665,0;.8675,1.5129,0;8.5532,-1.5679,0;3.2916,-7.1188,0;3.8086,-5.7059,0;6.0557,-3.3257,0;5.6067,-.7645,0;7.5379,-3.067,0;7.0884,-.5036,0;.849,-6.2271,0;-.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;1.4241,-4.1089,0;.6594,-4.7532,0;.7196,-4.0487,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;2.7772,-8.5246,0;2.1133,-9.0806,0;4.2821,-1.8771,0;.5465,-.8808,0;
Duplicates	CHEMBL5199761_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p7.sdf