CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110274 (11109)

Formula C₂₉H₃₀ClNO₆

MW 524.01

InChIKey QXQCIDIDDFHOQN-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.67

logP 6.6573

PSA 83.09

MR 143.271

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.65051

PM7_Total_Energy_ev -6190.97369

PM7_Electronic_Energy_ev -51006.19805

PM7_Dipole_Debye 2.26126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 551.7

PM7_COSMO_Volue_cubic_ang 609.03

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 2.7822842942345924

OPENEYE_Name 4-[6-(4-chlorophenoxy)hexoxy]-~{N}-(7-methoxy-4-oxo-chroman-8-yl)benzamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OCCCCCCOc4ccc(cc4)Cl)OC

Canonical_SMILES COc1ccc2c(c1NC(=O)c1ccc(cc1)OCCCCCCOc1ccc(cc1)Cl)OCCC2=O

InChI 1/C29H30ClNO6/c1-34-26-15-14-24-25(32)16-19-37-28(24)27(26)31-29(33)20-6-10-22(11-7-20)35-17-4-2-3-5-18-36-23-12-8-21(30)9-13-23/h6-15H,2-5,16-19H2,1H3,(H,31,33)/f/h31H

InChI_3D 1S/C29H30ClNO6/c1-34-26-15-14-24-25(32)16-19-37-28(24)27(26)31-29(33)20-6-10-22(11-7-20)35-17-4-2-3-5-18-36-23-12-8-21(30)9-13-23/h6-15H,2-5,16-19H2,1H3,(H,31,33)

AuxInfo 1/1/N:23,24,25,26,27,2,3,9,10,5,6,7,8,1,4,21,28,29,22,12,18,15,16,11,19,17,13,14,20,37,30,31,32,34,35,36,33/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1;s2d3;;d11s13;s5d6;s7d8;s4d13;s9d10;s11;s12;s19;s21;;;s24;s24;s25;s26;s27;s13s20;d19;d20;s14s22;s17s23;s15s28;s16s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:.868,-.4978,0;-.8666,4.5107,0;.8684,4.5113,0;;-.8669,5.5159,0;.8681,5.5165,0;-6.9314,12.019,0;-5.1964,12.0196,0;-6.9317,13.0242,0;-5.1967,13.0248,0;1.736,-.0012,0;.0011,4.0135,0;.868,1.5138,0;1.7374,1.0057,0;.0004,6.0239,0;-6.0637,11.5218,0;0,1.0057,0;-6.0644,13.5322,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,1.0005,0;-2.5986,8.523,0;-3.4648,9.0227,0;-1.7324,8.0233,0;-4.331,9.5224,0;-.8662,7.5236,0;-5.1972,10.0221,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;0,7.0239,0;-6.0634,10.5218,0;-6.0648,14.5322,0;.8677,-.9978,0;-1.2991,4.2599,0;1.3012,4.2608,0;-.4327,-.2506,0;-1.3008,5.7645,0;1.3017,5.7654,0;-7.364,11.7682,0;-4.7637,11.7691,0;-7.3656,13.2727,0;-4.7631,13.2736,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-2.3487,8.9561,0;-2.8484,8.0899,0;-3.7146,8.5896,0;-3.2149,9.4558,0;-1.4825,8.4564,0;-1.9822,7.5902,0;-4.5808,9.0893,0;-4.0811,9.9555,0;-.6163,7.9567,0;-1.116,7.0905,0;-5.447,9.589,0;-4.9473,10.4552,0;1.3006,2.764,0;

Duplicates CHEMBL110274

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110274.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110274.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110274.sdf

Formula	C₂₉H₃₀ClNO₆
MW	524.01
InChIKey	QXQCIDIDDFHOQN-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.67
logP	6.6573
PSA	83.09
MR	143.271
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.65051
PM7_Total_Energy_ev	-6190.97369
PM7_Electronic_Energy_ev	-51006.19805
PM7_Dipole_Debye	2.26126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	551.7
PM7_COSMO_Volue_cubic_ang	609.03
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	2.7822842942345924
OPENEYE_Name	4-[6-(4-chlorophenoxy)hexoxy]-~{N}-(7-methoxy-4-oxo-chroman-8-yl)benzamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OCCCCCCOc4ccc(cc4)Cl)OC
Canonical_SMILES	COc1ccc2c(c1NC(=O)c1ccc(cc1)OCCCCCCOc1ccc(cc1)Cl)OCCC2=O
InChI	1/C29H30ClNO6/c1-34-26-15-14-24-25(32)16-19-37-28(24)27(26)31-29(33)20-6-10-22(11-7-20)35-17-4-2-3-5-18-36-23-12-8-21(30)9-13-23/h6-15H,2-5,16-19H2,1H3,(H,31,33)/f/h31H
InChI_3D	1S/C29H30ClNO6/c1-34-26-15-14-24-25(32)16-19-37-28(24)27(26)31-29(33)20-6-10-22(11-7-20)35-17-4-2-3-5-18-36-23-12-8-21(30)9-13-23/h6-15H,2-5,16-19H2,1H3,(H,31,33)
AuxInfo	1/1/N:23,24,25,26,27,2,3,9,10,5,6,7,8,1,4,21,28,29,22,12,18,15,16,11,19,17,13,14,20,37,30,31,32,34,35,36,33/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1;s2d3;;d11s13;s5d6;s7d8;s4d13;s9d10;s11;s12;s19;s21;;;s24;s24;s25;s26;s27;s13s20;d19;d20;s14s22;s17s23;s15s28;s16s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:.868,-.4978,0;-.8666,4.5107,0;.8684,4.5113,0;;-.8669,5.5159,0;.8681,5.5165,0;-6.9314,12.019,0;-5.1964,12.0196,0;-6.9317,13.0242,0;-5.1967,13.0248,0;1.736,-.0012,0;.0011,4.0135,0;.868,1.5138,0;1.7374,1.0057,0;.0004,6.0239,0;-6.0637,11.5218,0;0,1.0057,0;-6.0644,13.5322,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,1.0005,0;-2.5986,8.523,0;-3.4648,9.0227,0;-1.7324,8.0233,0;-4.331,9.5224,0;-.8662,7.5236,0;-5.1972,10.0221,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;0,7.0239,0;-6.0634,10.5218,0;-6.0648,14.5322,0;.8677,-.9978,0;-1.2991,4.2599,0;1.3012,4.2608,0;-.4327,-.2506,0;-1.3008,5.7645,0;1.3017,5.7654,0;-7.364,11.7682,0;-4.7637,11.7691,0;-7.3656,13.2727,0;-4.7631,13.2736,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-2.3487,8.9561,0;-2.8484,8.0899,0;-3.7146,8.5896,0;-3.2149,9.4558,0;-1.4825,8.4564,0;-1.9822,7.5902,0;-4.5808,9.0893,0;-4.0811,9.9555,0;-.6163,7.9567,0;-1.116,7.0905,0;-5.447,9.589,0;-4.9473,10.4552,0;1.3006,2.764,0;
Duplicates	CHEMBL110274
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110274.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110274.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110274.sdf