CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100331 (353)

Formula C₂₇H₃₃ClN₂O₃

MW 469.02

InChIKey DBWILLAXKDUAPA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 9

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 7.15

logP 6.7103

PSA 60.33

MR 135.807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.53097

PM7_Total_Energy_ev -5287.56787

PM7_Electronic_Energy_ev -48976.1793

PM7_Dipole_Debye 4.52709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 486.56

PM7_COSMO_Volue_cubic_ang 595.69

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.0565690565281303

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

SMILES c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)NCCCCCCCC)OC)Cl

Canonical_SMILES CCCCCCCCNC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl

InChI 1/C27H33ClN2O3/c1-4-5-6-7-8-9-16-29-26(31)18-23-19(2)30(25-15-14-22(33-3)17-24(23)25)27(32)20-10-12-21(28)13-11-20/h10-15,17H,4-9,16,18H2,1-3H3,(H,29,31)/f/h29H

InChI_3D 1S/C27H33ClN2O3/c1-4-5-6-7-8-9-16-29-26(31)18-23-19(2)30(25-15-14-22(33-3)17-24(23)25)27(32)20-10-12-21(28)13-11-20/h10-15,17H,4-9,16,18H2,1-3H3,(H,29,31)

AuxInfo 1/1/N:18,17,19,21,22,23,24,25,26,1,2,5,6,4,3,27,7,20,14,9,13,12,10,8,11,16,15,33,29,28,31,30,32/E:(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;s23;s24;s25;s26;s11s14s15;s16s27;d15;d16;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:2.8772,4.6746,0;1.5879,3.5136,0;.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;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;9.6432,3.5223,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.974,2.7792,0;8.3049,2.0361,0;7.6357,1.293,0;6.9665,.5498,0;6.2974,-.1933,0;5.6282,-.9364,0;4.959,-1.6795,0;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;3.3664,4.7778,0;1.434,3.0379,0;.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;10.0148,3.1877,0;9.2717,3.8569,0;9.9778,3.8938,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.6025,3.1138,0;9.3456,2.4446,0;7.9333,2.3707,0;8.6764,1.7015,0;7.2642,1.6275,0;8.0073,.9584,0;6.595,.8844,0;7.3381,.2153,0;5.9258,.1413,0;6.6689,-.5278,0;5.2567,-.6018,0;5.9998,-1.271,0;4.5875,-1.3449,0;5.3306,-2.0141,0;4.4444,-2.8981,0;

Duplicates CHEMBL100331

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100331.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100331.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100331.sdf

Formula	C₂₇H₃₃ClN₂O₃
MW	469.02
InChIKey	DBWILLAXKDUAPA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	9
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	7.15
logP	6.7103
PSA	60.33
MR	135.807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.53097
PM7_Total_Energy_ev	-5287.56787
PM7_Electronic_Energy_ev	-48976.1793
PM7_Dipole_Debye	4.52709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	486.56
PM7_COSMO_Volue_cubic_ang	595.69
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.0565690565281303
OPENEYE_Name	2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-~{N}-octyl-acetamide
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)NCCCCCCCC)OC)Cl
Canonical_SMILES	CCCCCCCCNC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl
InChI	1/C27H33ClN2O3/c1-4-5-6-7-8-9-16-29-26(31)18-23-19(2)30(25-15-14-22(33-3)17-24(23)25)27(32)20-10-12-21(28)13-11-20/h10-15,17H,4-9,16,18H2,1-3H3,(H,29,31)/f/h29H
InChI_3D	1S/C27H33ClN2O3/c1-4-5-6-7-8-9-16-29-26(31)18-23-19(2)30(25-15-14-22(33-3)17-24(23)25)27(32)20-10-12-21(28)13-11-20/h10-15,17H,4-9,16,18H2,1-3H3,(H,29,31)
AuxInfo	1/1/N:18,17,19,21,22,23,24,25,26,1,2,5,6,4,3,27,7,20,14,9,13,12,10,8,11,16,15,33,29,28,31,30,32/E:(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;s23;s24;s25;s26;s11s14s15;s16s27;d15;d16;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:2.8772,4.6746,0;1.5879,3.5136,0;.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;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;9.6432,3.5223,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.974,2.7792,0;8.3049,2.0361,0;7.6357,1.293,0;6.9665,.5498,0;6.2974,-.1933,0;5.6282,-.9364,0;4.959,-1.6795,0;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;3.3664,4.7778,0;1.434,3.0379,0;.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;10.0148,3.1877,0;9.2717,3.8569,0;9.9778,3.8938,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.6025,3.1138,0;9.3456,2.4446,0;7.9333,2.3707,0;8.6764,1.7015,0;7.2642,1.6275,0;8.0073,.9584,0;6.595,.8844,0;7.3381,.2153,0;5.9258,.1413,0;6.6689,-.5278,0;5.2567,-.6018,0;5.9998,-1.271,0;4.5875,-1.3449,0;5.3306,-2.0141,0;4.4444,-2.8981,0;
Duplicates	CHEMBL100331
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100331.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100331.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100331.sdf