CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186335 (100875)

Formula C₂₇H₂₅ClN₂O₃

MW 460.96

InChIKey VYDBTNADENXYSN-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 5.5925

PSA 60.33

MR 131.452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.6502

PM7_Total_Energy_ev -5178.65895

PM7_Electronic_Energy_ev -48868.93614

PM7_Dipole_Debye 3.61323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 423.43

PM7_COSMO_Volue_cubic_ang 564.61

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 3.266470340108941

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

SMILES c1ccc(cc1)CCNC(=O)Cc2c3cc(ccc3n(c2C)C(=O)c4ccc(cc4)Cl)OC

Canonical_SMILES COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(n2C(=O)c1ccc(cc1)Cl)C

InChI 1/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)/f/h29H

InChI_3D 1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)

AuxInfo 1/1/N:23,24,1,2,3,6,7,4,5,10,11,9,8,26,27,12,25,20,15,14,19,18,16,13,17,22,21,33,29,28,31,30,32/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s12;s4d5;d6s7;s13;s8d13;s9d12;s10d11;d16;s14;;s20;;s16s22;s15;s26;s17s20s21;s22s27;d21;d22;s18s24;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:5.8379,-7.1879,0;4.8592,-6.9827,0;6.5093,-6.4467,0;2.8772,4.6746,0;1.5879,3.5136,0;4.5486,-6.0267,0;6.1987,-5.4906,0;.868,1.5138,0;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;5.2168,-5.2758,0;2.6938,-.3125,0;1.736,1.0058,0;;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;3.3117,-2.2146,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;.551,5.9615,0;5.9924,-7.6634,0;4.5251,-7.3548,0;6.9982,-6.5514,0;3.3664,4.7778,0;1.434,3.0379,0;4.0592,-5.9242,0;6.5344,-5.1201,0;.868,2.0138,0;-.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4323,-4.4792,0;5.3834,-4.1703,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.6245,-2.051,0;

Duplicates ChEBI186335

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186335.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186335.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186335.sdf

Formula	C₂₇H₂₅ClN₂O₃
MW	460.96
InChIKey	VYDBTNADENXYSN-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	5.5925
PSA	60.33
MR	131.452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.6502
PM7_Total_Energy_ev	-5178.65895
PM7_Electronic_Energy_ev	-48868.93614
PM7_Dipole_Debye	3.61323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	423.43
PM7_COSMO_Volue_cubic_ang	564.61
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	3.266470340108941
OPENEYE_Name	2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-~{N}-(2-phenylethyl)acetamide
SMILES	c1ccc(cc1)CCNC(=O)Cc2c3cc(ccc3n(c2C)C(=O)c4ccc(cc4)Cl)OC
Canonical_SMILES	COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(n2C(=O)c1ccc(cc1)Cl)C
InChI	1/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)/f/h29H
InChI_3D	1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)
AuxInfo	1/1/N:23,24,1,2,3,6,7,4,5,10,11,9,8,26,27,12,25,20,15,14,19,18,16,13,17,22,21,33,29,28,31,30,32/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s12;s4d5;d6s7;s13;s8d13;s9d12;s10d11;d16;s14;;s20;;s16s22;s15;s26;s17s20s21;s22s27;d21;d22;s18s24;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:5.8379,-7.1879,0;4.8592,-6.9827,0;6.5093,-6.4467,0;2.8772,4.6746,0;1.5879,3.5136,0;4.5486,-6.0267,0;6.1987,-5.4906,0;.868,1.5138,0;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;5.2168,-5.2758,0;2.6938,-.3125,0;1.736,1.0058,0;;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;3.3117,-2.2146,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;.551,5.9615,0;5.9924,-7.6634,0;4.5251,-7.3548,0;6.9982,-6.5514,0;3.3664,4.7778,0;1.434,3.0379,0;4.0592,-5.9242,0;6.5344,-5.1201,0;.868,2.0138,0;-.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4323,-4.4792,0;5.3834,-4.1703,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.6245,-2.051,0;
Duplicates	ChEBI186335
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186335.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186335.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186335.sdf