CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100091 (93)

Formula C₂₅H₂₈ClNO₅

MW 457.95

InChIKey VRMZXIXZKLVSAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.2026

PSA 66.76

MR 125.562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.71079

PM7_Total_Energy_ev -5377.72759

PM7_Electronic_Energy_ev -49702.04159

PM7_Dipole_Debye 3.45304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 433.11

PM7_COSMO_Volue_cubic_ang 564.66

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 3.1276632870864463

OPENEYE_Name 2-butoxyethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate

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

Canonical_SMILES CCCCOCCOC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl

InChI 1/C25H28ClNO5/c1-4-5-12-31-13-14-32-24(28)16-21-17(2)27(23-11-10-20(30-3)15-22(21)23)25(29)18-6-8-19(26)9-7-18/h6-11,15H,4-5,12-14,16H2,1-3H3

InChI_3D 1S/C25H28ClNO5/c1-4-5-12-31-13-14-32-24(28)16-21-17(2)27(23-11-10-20(30-3)15-22(21)23)25(29)18-6-8-19(26)9-7-18/h6-11,15H,4-5,12-14,16H2,1-3H3

AuxInfo 1/0/N:18,17,19,21,22,1,2,5,6,4,3,23,25,24,7,20,14,9,13,12,10,8,11,16,15,32,26,28,27,29,31,30/E:(6,7)(8,9)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;;s24;s11s14s15;d15;d16;s12s19;s16s24;s23s25;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;/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;8.974,2.7792,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.3049,2.0361,0;7.6357,1.293,0;6.9665,.5498,0;4.959,-1.6795,0;5.6282,-.9364,0;2.6938,1.3169,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;4.2899,-2.4226,0;6.2974,-.1933,0;.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;9.3456,2.4446,0;8.6025,3.1138,0;9.3086,3.1507,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;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;4.5875,-1.3449,0;5.3306,-2.0141,0;5.9998,-1.271,0;5.2567,-.6018,0;

Duplicates CHEMBL100091

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100091.sdf

Formula	C₂₅H₂₈ClNO₅
MW	457.95
InChIKey	VRMZXIXZKLVSAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.2026
PSA	66.76
MR	125.562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.71079
PM7_Total_Energy_ev	-5377.72759
PM7_Electronic_Energy_ev	-49702.04159
PM7_Dipole_Debye	3.45304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	433.11
PM7_COSMO_Volue_cubic_ang	564.66
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	3.1276632870864463
OPENEYE_Name	2-butoxyethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCCOCCCC)OC)Cl
Canonical_SMILES	CCCCOCCOC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl
InChI	1/C25H28ClNO5/c1-4-5-12-31-13-14-32-24(28)16-21-17(2)27(23-11-10-20(30-3)15-22(21)23)25(29)18-6-8-19(26)9-7-18/h6-11,15H,4-5,12-14,16H2,1-3H3
InChI_3D	1S/C25H28ClNO5/c1-4-5-12-31-13-14-32-24(28)16-21-17(2)27(23-11-10-20(30-3)15-22(21)23)25(29)18-6-8-19(26)9-7-18/h6-11,15H,4-5,12-14,16H2,1-3H3
AuxInfo	1/0/N:18,17,19,21,22,1,2,5,6,4,3,23,25,24,7,20,14,9,13,12,10,8,11,16,15,32,26,28,27,29,31,30/E:(6,7)(8,9)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;;s24;s11s14s15;d15;d16;s12s19;s16s24;s23s25;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;/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;8.974,2.7792,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.3049,2.0361,0;7.6357,1.293,0;6.9665,.5498,0;4.959,-1.6795,0;5.6282,-.9364,0;2.6938,1.3169,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;4.2899,-2.4226,0;6.2974,-.1933,0;.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;9.3456,2.4446,0;8.6025,3.1138,0;9.3086,3.1507,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;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;4.5875,-1.3449,0;5.3306,-2.0141,0;5.9998,-1.271,0;5.2567,-.6018,0;
Duplicates	CHEMBL100091
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100091.sdf