CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106550 (6920)

Formula C₃₅H₅₀ClNO₅

MW 600.24

InChIKey QEDGZWHZRKCUFC-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 21

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.97

logP 9.8919

PSA 73.86

MR 174.301

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.27947

PM7_Total_Energy_ev -6904.98183

PM7_Electronic_Energy_ev -75270.45505

PM7_Dipole_Debye 6.70027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 603.78

PM7_COSMO_Volue_cubic_ang 791.38

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.4908667742736528

OPENEYE_Name 8-(4-chlorophenoxy)-~{N}-(7-decoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-octanamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCOc3ccc(cc3)Cl)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOc1ccc2c(c1NC(=O)C(CCCCCCOc1ccc(cc1)Cl)(C)C)OCCC2=O

InChI 1/C35H50ClNO5/c1-4-5-6-7-8-9-11-15-25-41-31-21-20-29-30(38)22-26-42-33(29)32(31)37-34(39)35(2,3)23-13-10-12-14-24-40-28-18-16-27(36)17-19-28/h16-21H,4-15,22-26H2,1-3H3,(H,37,39)/f/h37H

InChI_3D 1S/C35H50ClNO5/c1-4-5-6-7-8-9-11-15-25-41-31-21-20-29-30(38)22-26-42-33(29)32(31)37-34(39)35(2,3)23-13-10-12-14-24-40-28-18-16-27(36)17-19-28/h16-21H,4-15,22-26H2,1-3H3,(H,37,39)

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,29,31,30,5,6,3,4,1,2,15,32,33,34,16,12,10,7,13,11,8,9,14,35,42,36,37,38,40,41,39/E:(2,3)(16,17)(18,19)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d7s8;s3d4;s2d8;s5d6;s7;;s13;s15;;;;s17;s20;s21;s22;s23;s24;;s25;s26;s26;s27;s28;s29;s31;s30;s14s18s19s32;s8s14;d13;d14;s9s16;s10s33;s11s34;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;/rC:.868,-.4978,0;;.8612,12.5138,0;1.7293,11.0116,0;1.7316,13.0167,0;2.5996,11.5145,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.8645,11.5138,0;0,1.0057,0;2.6052,12.5196,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-9.5128,-3.5228,0;-.9989,4.0131,0;1.0011,4.0138,0;-8.6482,-3.0202,0;-7.7837,-2.5176,0;-6.9192,-2.015,0;-6.0547,-1.5125,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;0,7.0135,0;-3.4611,-.0047,0;-.0003,8.0135,0;.0004,6.0135,0;-2.5966,.4979,0;-.0007,9.0135,0;.0007,5.0135,0;-.001,10.0135,0;-1.732,1.0005,0;.0011,4.0135,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.0014,11.0135,0;-.8675,1.5031,0;3.471,13.0199,0;.8677,-.9978,0;-.4327,-.2506,0;.4278,12.763,0;1.7287,10.5116,0;1.7299,13.5167,0;3.032,11.2634,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-9.2615,-3.9551,0;-9.764,-3.0906,0;-9.945,-3.7741,0;-.9987,3.5131,0;-.9991,4.5131,0;-1.4989,4.013,0;1.0009,4.5138,0;1.0013,3.5138,0;1.5011,4.014,0;-8.8995,-2.588,0;-8.3969,-3.4525,0;-8.035,-2.0854,0;-7.5324,-2.9499,0;-7.1705,-1.5828,0;-6.6679,-2.4473,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-4.5769,-.075,0;-4.0743,-.9395,0;.5,7.0137,0;-.5,7.0133,0;-3.7124,.4276,0;-3.2098,-.4369,0;-.5003,8.0133,0;.4997,8.0137,0;.5004,6.0137,0;-.4996,6.0133,0;-2.8479,.9302,0;-2.3453,.0657,0;-.5007,9.0133,0;.4993,9.0137,0;.5007,5.0137,0;-.4993,5.0133,0;-.501,10.0133,0;.499,10.0137,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3006,2.764,0;

Duplicates CHEMBL106550

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106550.sdf

Formula	C₃₅H₅₀ClNO₅
MW	600.24
InChIKey	QEDGZWHZRKCUFC-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	21
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.97
logP	9.8919
PSA	73.86
MR	174.301
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.27947
PM7_Total_Energy_ev	-6904.98183
PM7_Electronic_Energy_ev	-75270.45505
PM7_Dipole_Debye	6.70027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	603.78
PM7_COSMO_Volue_cubic_ang	791.38
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.4908667742736528
OPENEYE_Name	8-(4-chlorophenoxy)-~{N}-(7-decoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-octanamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCOc3ccc(cc3)Cl)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOc1ccc2c(c1NC(=O)C(CCCCCCOc1ccc(cc1)Cl)(C)C)OCCC2=O
InChI	1/C35H50ClNO5/c1-4-5-6-7-8-9-11-15-25-41-31-21-20-29-30(38)22-26-42-33(29)32(31)37-34(39)35(2,3)23-13-10-12-14-24-40-28-18-16-27(36)17-19-28/h16-21H,4-15,22-26H2,1-3H3,(H,37,39)/f/h37H
InChI_3D	1S/C35H50ClNO5/c1-4-5-6-7-8-9-11-15-25-41-31-21-20-29-30(38)22-26-42-33(29)32(31)37-34(39)35(2,3)23-13-10-12-14-24-40-28-18-16-27(36)17-19-28/h16-21H,4-15,22-26H2,1-3H3,(H,37,39)
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,29,31,30,5,6,3,4,1,2,15,32,33,34,16,12,10,7,13,11,8,9,14,35,42,36,37,38,40,41,39/E:(2,3)(16,17)(18,19)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d7s8;s3d4;s2d8;s5d6;s7;;s13;s15;;;;s17;s20;s21;s22;s23;s24;;s25;s26;s26;s27;s28;s29;s31;s30;s14s18s19s32;s8s14;d13;d14;s9s16;s10s33;s11s34;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;/rC:.868,-.4978,0;;.8612,12.5138,0;1.7293,11.0116,0;1.7316,13.0167,0;2.5996,11.5145,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.8645,11.5138,0;0,1.0057,0;2.6052,12.5196,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-9.5128,-3.5228,0;-.9989,4.0131,0;1.0011,4.0138,0;-8.6482,-3.0202,0;-7.7837,-2.5176,0;-6.9192,-2.015,0;-6.0547,-1.5125,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;0,7.0135,0;-3.4611,-.0047,0;-.0003,8.0135,0;.0004,6.0135,0;-2.5966,.4979,0;-.0007,9.0135,0;.0007,5.0135,0;-.001,10.0135,0;-1.732,1.0005,0;.0011,4.0135,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.0014,11.0135,0;-.8675,1.5031,0;3.471,13.0199,0;.8677,-.9978,0;-.4327,-.2506,0;.4278,12.763,0;1.7287,10.5116,0;1.7299,13.5167,0;3.032,11.2634,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-9.2615,-3.9551,0;-9.764,-3.0906,0;-9.945,-3.7741,0;-.9987,3.5131,0;-.9991,4.5131,0;-1.4989,4.013,0;1.0009,4.5138,0;1.0013,3.5138,0;1.5011,4.014,0;-8.8995,-2.588,0;-8.3969,-3.4525,0;-8.035,-2.0854,0;-7.5324,-2.9499,0;-7.1705,-1.5828,0;-6.6679,-2.4473,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-4.5769,-.075,0;-4.0743,-.9395,0;.5,7.0137,0;-.5,7.0133,0;-3.7124,.4276,0;-3.2098,-.4369,0;-.5003,8.0133,0;.4997,8.0137,0;.5004,6.0137,0;-.4996,6.0133,0;-2.8479,.9302,0;-2.3453,.0657,0;-.5007,9.0133,0;.4993,9.0137,0;.5007,5.0137,0;-.4993,5.0133,0;-.501,10.0133,0;.499,10.0137,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3006,2.764,0;
Duplicates	CHEMBL106550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106550.sdf