CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110552 (11410)

Formula C₂₃H₃₅NO₅

MW 405.53

InChIKey MBRQTAGOSPWCRP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 5.0752

PSA 73.86

MR 115.521

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.97239

PM7_Total_Energy_ev -4960.78943

PM7_Electronic_Energy_ev -42882.73473

PM7_Dipole_Debye 2.65856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 460.62

PM7_COSMO_Volue_cubic_ang 521.94

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.727429562134594

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

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCOCCC)OC

Canonical_SMILES CCCOCCCCCCC(C(=O)Nc1c(OC)ccc2c1OCCC2=O)(C)C

InChI 1/C23H35NO5/c1-5-14-28-15-9-7-6-8-13-23(2,3)22(26)24-20-19(27-4)11-10-17-18(25)12-16-29-21(17)20/h10-11H,5-9,12-16H2,1-4H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H35NO5/c1-5-14-28-15-9-7-6-8-13-23(2,3)22(26)24-20-19(27-4)11-10-17-18(25)12-16-29-21(17)20/h10-11H,5-9,12-16H2,1-4H3,(H,24,26)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,1,2,9,20,21,22,10,3,7,6,4,5,8,23,24,25,26,28,29,27/E:(2,3)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;s9;;;;;s11;;s16;s16;s17;s18;s15;s19;s8s12s13s20;s4s8;d7;d8;s5s10;s6s14;s21s22;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7296,14.0141,0;.7331,4.0138,0;2.7331,4.0145,0;-1.732,1.0005,0;1.73,13.0141,0;1.7321,7.0141,0;1.7317,8.0141,0;1.7324,6.0141,0;1.7314,9.0141,0;1.7328,5.0141,0;1.7303,12.0141,0;1.731,10.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;-.8675,1.5031,0;1.7307,11.0141,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.2296,14.0143,0;1.2296,14.0139,0;1.7295,14.5141,0;.7333,3.5138,0;.733,4.5138,0;.2331,4.0136,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.23,13.0139,0;2.23,13.0143,0;1.2321,7.0139,0;2.2321,7.0143,0;2.2317,8.0143,0;1.2317,8.0139,0;1.2324,6.0139,0;2.2324,6.0143,0;2.2314,9.0143,0;1.2314,9.0139,0;2.2328,5.0143,0;1.2328,5.0139,0;1.2303,12.0139,0;2.2303,12.0143,0;2.231,10.0143,0;1.231,10.0139,0;.4345,2.7636,0;

Duplicates CHEMBL110552

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110552.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110552.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110552.sdf

Formula	C₂₃H₃₅NO₅
MW	405.53
InChIKey	MBRQTAGOSPWCRP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	5.0752
PSA	73.86
MR	115.521
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.97239
PM7_Total_Energy_ev	-4960.78943
PM7_Electronic_Energy_ev	-42882.73473
PM7_Dipole_Debye	2.65856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	460.62
PM7_COSMO_Volue_cubic_ang	521.94
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.727429562134594
OPENEYE_Name	~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-8-propoxy-octanamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCOCCC)OC
Canonical_SMILES	CCCOCCCCCCC(C(=O)Nc1c(OC)ccc2c1OCCC2=O)(C)C
InChI	1/C23H35NO5/c1-5-14-28-15-9-7-6-8-13-23(2,3)22(26)24-20-19(27-4)11-10-17-18(25)12-16-29-21(17)20/h10-11H,5-9,12-16H2,1-4H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H35NO5/c1-5-14-28-15-9-7-6-8-13-23(2,3)22(26)24-20-19(27-4)11-10-17-18(25)12-16-29-21(17)20/h10-11H,5-9,12-16H2,1-4H3,(H,24,26)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,1,2,9,20,21,22,10,3,7,6,4,5,8,23,24,25,26,28,29,27/E:(2,3)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;s9;;;;;s11;;s16;s16;s17;s18;s15;s19;s8s12s13s20;s4s8;d7;d8;s5s10;s6s14;s21s22;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7296,14.0141,0;.7331,4.0138,0;2.7331,4.0145,0;-1.732,1.0005,0;1.73,13.0141,0;1.7321,7.0141,0;1.7317,8.0141,0;1.7324,6.0141,0;1.7314,9.0141,0;1.7328,5.0141,0;1.7303,12.0141,0;1.731,10.0141,0;1.7331,4.0141,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;-.8675,1.5031,0;1.7307,11.0141,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.2296,14.0143,0;1.2296,14.0139,0;1.7295,14.5141,0;.7333,3.5138,0;.733,4.5138,0;.2331,4.0136,0;2.733,4.5145,0;2.7333,3.5145,0;3.2331,4.0146,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.23,13.0139,0;2.23,13.0143,0;1.2321,7.0139,0;2.2321,7.0143,0;2.2317,8.0143,0;1.2317,8.0139,0;1.2324,6.0139,0;2.2324,6.0143,0;2.2314,9.0143,0;1.2314,9.0139,0;2.2328,5.0143,0;1.2328,5.0139,0;1.2303,12.0139,0;2.2303,12.0143,0;2.231,10.0143,0;1.231,10.0139,0;.4345,2.7636,0;
Duplicates	CHEMBL110552
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110552.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110552.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110552.sdf