CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108445 (9035)

Formula C₂₇H₃₅NO₄

MW 437.58

InChIKey XRUOTGIJTAIZKS-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.9195

PSA 64.63

MR 129.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.50029

PM7_Total_Energy_ev -5156.92821

PM7_Electronic_Energy_ev -48105.66538

PM7_Dipole_Debye 3.36981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 471.47

PM7_COSMO_Volue_cubic_ang 572.87

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.7267511814450938

OPENEYE_Name 5-(4-isobutylphenyl)-~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-pentanamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCc3ccc(cc3)CC(C)C)OC

Canonical_SMILES COc1ccc2c(c1NC(=O)C(CCCc1ccc(cc1)CC(C)C)(C)C)OCCC2=O

InChI 1/C27H35NO4/c1-18(2)17-20-10-8-19(9-11-20)7-6-15-27(3,4)26(30)28-24-23(31-5)13-12-21-22(29)14-16-32-25(21)24/h8-13,18H,6-7,14-17H2,1-5H3,(H,28,30)/f/h28H

InChI_3D 1S/C27H35NO4/c1-18(2)17-20-10-8-19(9-11-20)7-6-15-27(3,4)26(30)28-24-23(31-5)13-12-21-22(29)14-16-32-25(21)24/h8-13,18H,6-7,14-17H2,1-5H3,(H,28,30)

AuxInfo 1/1/N:17,18,19,20,21,24,22,2,3,4,5,1,6,15,25,16,23,26,8,9,7,13,12,10,11,14,27,28,29,30,32,31/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;d7s10;s6d10;s7;;s13;s15;;;;;;s8;s9;s22;s24;s17s18s23;s14s19s20s25;s10s14;d13;d14;s11s16;s12s21;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:.868,-.4978,0;2.5991,8.5119,0;.8641,8.5113,0;2.5987,9.5171,0;.8637,9.5165,0;;1.736,-.0012,0;1.7317,8.0141,0;1.731,10.0245,0;.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;2.7303,12.0249,0;1.73,13.0245,0;.7331,4.0138,0;2.7331,4.0145,0;-1.732,1.0005,0;1.7321,7.0141,0;1.7307,11.0245,0;1.7324,6.0141,0;1.7328,5.0141,0;1.7303,12.0245,0;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;.8677,-.9978,0;3.0318,8.2614,0;.4315,8.2605,0;3.0324,9.766,0;.4299,9.7651,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.7302,12.5249,0;2.7305,11.5249,0;3.2303,12.025,0;2.23,13.0247,0;1.23,13.0243,0;1.7298,13.5245,0;.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;1.2321,7.0139,0;2.2321,7.0143,0;2.2307,11.0247,0;1.2307,11.0243,0;1.2324,6.0139,0;2.2324,6.0143,0;1.2328,5.0139,0;2.2328,5.0143,0;1.2303,12.0243,0;.4345,2.7636,0;

Duplicates CHEMBL108445

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108445.sdf

Formula	C₂₇H₃₅NO₄
MW	437.58
InChIKey	XRUOTGIJTAIZKS-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.9195
PSA	64.63
MR	129.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.50029
PM7_Total_Energy_ev	-5156.92821
PM7_Electronic_Energy_ev	-48105.66538
PM7_Dipole_Debye	3.36981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	471.47
PM7_COSMO_Volue_cubic_ang	572.87
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.7267511814450938
OPENEYE_Name	5-(4-isobutylphenyl)-~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-pentanamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCc3ccc(cc3)CC(C)C)OC
Canonical_SMILES	COc1ccc2c(c1NC(=O)C(CCCc1ccc(cc1)CC(C)C)(C)C)OCCC2=O
InChI	1/C27H35NO4/c1-18(2)17-20-10-8-19(9-11-20)7-6-15-27(3,4)26(30)28-24-23(31-5)13-12-21-22(29)14-16-32-25(21)24/h8-13,18H,6-7,14-17H2,1-5H3,(H,28,30)/f/h28H
InChI_3D	1S/C27H35NO4/c1-18(2)17-20-10-8-19(9-11-20)7-6-15-27(3,4)26(30)28-24-23(31-5)13-12-21-22(29)14-16-32-25(21)24/h8-13,18H,6-7,14-17H2,1-5H3,(H,28,30)
AuxInfo	1/1/N:17,18,19,20,21,24,22,2,3,4,5,1,6,15,25,16,23,26,8,9,7,13,12,10,11,14,27,28,29,30,32,31/E:(1,2)(3,4)(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;d7s10;s6d10;s7;;s13;s15;;;;;;s8;s9;s22;s24;s17s18s23;s14s19s20s25;s10s14;d13;d14;s11s16;s12s21;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:.868,-.4978,0;2.5991,8.5119,0;.8641,8.5113,0;2.5987,9.5171,0;.8637,9.5165,0;;1.736,-.0012,0;1.7317,8.0141,0;1.731,10.0245,0;.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;2.7303,12.0249,0;1.73,13.0245,0;.7331,4.0138,0;2.7331,4.0145,0;-1.732,1.0005,0;1.7321,7.0141,0;1.7307,11.0245,0;1.7324,6.0141,0;1.7328,5.0141,0;1.7303,12.0245,0;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;.8677,-.9978,0;3.0318,8.2614,0;.4315,8.2605,0;3.0324,9.766,0;.4299,9.7651,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.7302,12.5249,0;2.7305,11.5249,0;3.2303,12.025,0;2.23,13.0247,0;1.23,13.0243,0;1.7298,13.5245,0;.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;1.2321,7.0139,0;2.2321,7.0143,0;2.2307,11.0247,0;1.2307,11.0243,0;1.2324,6.0139,0;2.2324,6.0143,0;1.2328,5.0139,0;2.2328,5.0143,0;1.2303,12.0243,0;.4345,2.7636,0;
Duplicates	CHEMBL108445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108445.sdf