CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188140 (102504)

Formula C₂₇H₂₄ClN₃O₄

MW 489.96

InChIKey CVMUUPNNEPVQCL-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.5858

PSA 89.43

MR 137.689

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.07946

PM7_Total_Energy_ev -5647.00519

PM7_Electronic_Energy_ev -49925.56294

PM7_Dipole_Debye 5.49177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 489.45

PM7_COSMO_Volue_cubic_ang 565.63

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 3.2062379243720676

OPENEYE_Name ~{N}-(4-acetamidophenyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetamide

SMILES c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)Nc4ccc(cc4)NC(=O)C)OC)Cl

Canonical_SMILES COc1ccc2c(c1)c(CC(=O)Nc1ccc(cc1)NC(=O)C)c(n2C(=O)c1ccc(cc1)Cl)C

InChI 1/C27H24ClN3O4/c1-16-23(15-26(33)30-21-10-8-20(9-11-21)29-17(2)32)24-14-22(35-3)12-13-25(24)31(16)27(34)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C27H24ClN3O4/c1-16-23(15-26(33)30-21-10-8-20(9-11-21)29-17(2)32)24-14-22(35-3)12-13-25(24)31(16)27(34)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,32)(H,30,33)

AuxInfo 1/1/N:24,25,26,1,2,9,10,4,5,6,7,8,3,11,27,20,22,13,19,16,17,18,14,12,15,23,21,35,29,30,28,32,33,31,34/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d3;d1;s2;;s11;s1d2;s12;s3d12;s4d5;s6d7;s8d11;s9d10;d14;s13;;;s20;s22;;s14s23;s15s20s21;s16s22;s17s23;d21;d22;d23;s18s26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;/rC:2.8772,4.6746,0;1.5879,3.5136,0;.868,1.5138,0;4.2412,-5.0806,0;5.8913,-4.5445,0;3.9307,-4.1246,0;5.5808,-3.5885,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;1.736,-.0012,0;2.5654,3.7244,0;2.6938,-.3125,0;1.736,1.0058,0;5.22,-5.2857,0;4.5988,-3.3737,0;;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;6.5071,-6.4447,0;3.3117,-2.2146,0;4.2858,.5024,0;6.8161,-7.3958,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.529,-6.2368,0;4.2899,-2.4226,0;4.2127,3.1892,0;7.1763,-5.7016,0;2.6426,-2.9578,0;-.8653,-.5013,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;.868,2.0138,0;3.9072,-5.4526,0;6.3803,-4.6492,0;3.4413,-4.022,0;5.9164,-3.2179,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;7.2916,-7.2413,0;6.3405,-7.5503,0;6.9706,-7.8713,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.1944,-6.6083,0;4.6245,-2.051,0;

Duplicates ChEBI188140

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188140.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188140.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188140.sdf

Formula	C₂₇H₂₄ClN₃O₄
MW	489.96
InChIKey	CVMUUPNNEPVQCL-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.5858
PSA	89.43
MR	137.689
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.07946
PM7_Total_Energy_ev	-5647.00519
PM7_Electronic_Energy_ev	-49925.56294
PM7_Dipole_Debye	5.49177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	489.45
PM7_COSMO_Volue_cubic_ang	565.63
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	3.2062379243720676
OPENEYE_Name	~{N}-(4-acetamidophenyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetamide
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)Nc4ccc(cc4)NC(=O)C)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)c(CC(=O)Nc1ccc(cc1)NC(=O)C)c(n2C(=O)c1ccc(cc1)Cl)C
InChI	1/C27H24ClN3O4/c1-16-23(15-26(33)30-21-10-8-20(9-11-21)29-17(2)32)24-14-22(35-3)12-13-25(24)31(16)27(34)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C27H24ClN3O4/c1-16-23(15-26(33)30-21-10-8-20(9-11-21)29-17(2)32)24-14-22(35-3)12-13-25(24)31(16)27(34)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,32)(H,30,33)
AuxInfo	1/1/N:24,25,26,1,2,9,10,4,5,6,7,8,3,11,27,20,22,13,19,16,17,18,14,12,15,23,21,35,29,30,28,32,33,31,34/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d3;d1;s2;;s11;s1d2;s12;s3d12;s4d5;s6d7;s8d11;s9d10;d14;s13;;;s20;s22;;s14s23;s15s20s21;s16s22;s17s23;d21;d22;d23;s18s26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;/rC:2.8772,4.6746,0;1.5879,3.5136,0;.868,1.5138,0;4.2412,-5.0806,0;5.8913,-4.5445,0;3.9307,-4.1246,0;5.5808,-3.5885,0;0,1.0058,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;1.736,-.0012,0;2.5654,3.7244,0;2.6938,-.3125,0;1.736,1.0058,0;5.22,-5.2857,0;4.5988,-3.3737,0;;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;6.5071,-6.4447,0;3.3117,-2.2146,0;4.2858,.5024,0;6.8161,-7.3958,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.529,-6.2368,0;4.2899,-2.4226,0;4.2127,3.1892,0;7.1763,-5.7016,0;2.6426,-2.9578,0;-.8653,-.5013,0;.551,5.9615,0;3.3664,4.7778,0;1.434,3.0379,0;.868,2.0138,0;3.9072,-5.4526,0;6.3803,-4.6492,0;3.4413,-4.022,0;5.9164,-3.2179,0;-.4337,1.2545,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;7.2916,-7.2413,0;6.3405,-7.5503,0;6.9706,-7.8713,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.1944,-6.6083,0;4.6245,-2.051,0;
Duplicates	ChEBI188140
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188140.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188140.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188140.sdf