CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100092 (94)

Formula C₂₅H₂₈ClNO₄

MW 441.95

InChIKey CKUMNNZMISUIQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.62

logP 5.9662

PSA 57.53

MR 124.477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.89347

PM7_Total_Energy_ev -5083.09028

PM7_Electronic_Energy_ev -42751.88094

PM7_Dipole_Debye 3.03935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 475.4

PM7_COSMO_Volue_cubic_ang 533.67

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.1166230886850155

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

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

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

InChI 1/C25H28ClNO4/c1-4-5-6-7-14-31-24(28)16-21-17(2)27(23-13-12-20(30-3)15-22(21)23)25(29)18-8-10-19(26)11-9-18/h8-13,15H,4-7,14,16H2,1-3H3

InChI_3D 1S/C25H28ClNO4/c1-4-5-6-7-14-31-24(28)16-21-17(2)27(23-13-12-20(30-3)15-22(21)23)25(29)18-8-10-19(26)11-9-18/h8-13,15H,4-7,14,16H2,1-3H3

AuxInfo 1/0/N:18,17,19,21,22,23,24,1,2,5,6,4,3,25,7,20,14,9,13,12,10,8,11,16,15,31,26,28,27,29,30/E:(8,9)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;s23;s24;s11s14s15;d15;d16;s12s19;s16s25;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;4.4964,-8.6642,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.1874,-7.7131,0;3.8785,-6.762,0;3.5695,-5.811,0;3.2605,-4.8599,0;2.9515,-3.9088,0;2.6938,1.3169,0;4.2127,3.1892,0;4.2899,-2.4226,0;-.8653,-.5013,0;2.6426,-2.9578,0;.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;4.0209,-8.8187,0;4.9719,-8.5097,0;4.6509,-9.1397,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.663,-7.5586,0;3.7119,-7.8676,0;4.354,-6.6076,0;3.4029,-6.9165,0;4.045,-5.6565,0;3.094,-5.9655,0;3.7361,-4.7054,0;2.785,-5.0144,0;3.4271,-3.7543,0;2.476,-4.0633,0;

Duplicates CHEMBL100092

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100092.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100092.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100092.sdf

Formula	C₂₅H₂₈ClNO₄
MW	441.95
InChIKey	CKUMNNZMISUIQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.62
logP	5.9662
PSA	57.53
MR	124.477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.89347
PM7_Total_Energy_ev	-5083.09028
PM7_Electronic_Energy_ev	-42751.88094
PM7_Dipole_Debye	3.03935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	475.4
PM7_COSMO_Volue_cubic_ang	533.67
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.1166230886850155
OPENEYE_Name	hexyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate
SMILES	c1cc(ccc1C(=O)n2c3ccc(cc3c(c2C)CC(=O)OCCCCCC)OC)Cl
Canonical_SMILES	CCCCCCOC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl
InChI	1/C25H28ClNO4/c1-4-5-6-7-14-31-24(28)16-21-17(2)27(23-13-12-20(30-3)15-22(21)23)25(29)18-8-10-19(26)11-9-18/h8-13,15H,4-7,14,16H2,1-3H3
InChI_3D	1S/C25H28ClNO4/c1-4-5-6-7-14-31-24(28)16-21-17(2)27(23-13-12-20(30-3)15-22(21)23)25(29)18-8-10-19(26)11-9-18/h8-13,15H,4-7,14,16H2,1-3H3
AuxInfo	1/0/N:18,17,19,21,22,23,24,1,2,5,6,4,3,25,7,20,14,9,13,12,10,8,11,16,15,31,26,28,27,29,30/E:(8,9)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d8;s4d7;s5d6;d10;s9;;s14;;;s10s16;s18;s21;s22;s23;s24;s11s14s15;d15;d16;s12s19;s16s25;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;4.4964,-8.6642,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.1874,-7.7131,0;3.8785,-6.762,0;3.5695,-5.811,0;3.2605,-4.8599,0;2.9515,-3.9088,0;2.6938,1.3169,0;4.2127,3.1892,0;4.2899,-2.4226,0;-.8653,-.5013,0;2.6426,-2.9578,0;.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;4.0209,-8.8187,0;4.9719,-8.5097,0;4.6509,-9.1397,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.663,-7.5586,0;3.7119,-7.8676,0;4.354,-6.6076,0;3.4029,-6.9165,0;4.045,-5.6565,0;3.094,-5.9655,0;3.7361,-4.7054,0;2.785,-5.0144,0;3.4271,-3.7543,0;2.476,-4.0633,0;
Duplicates	CHEMBL100092
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100092.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100092.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100092.sdf