CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110277 (11112)

Formula C₂₇H₃₅NO₆

MW 469.58

InChIKey ATLZZULUZLDDCI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.5975

PSA 83.09

MR 132.561

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.50426

PM7_Total_Energy_ev -5746.51228

PM7_Electronic_Energy_ev -47662.37139

PM7_Dipole_Debye 5.52459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 530.25

PM7_COSMO_Volue_cubic_ang 580.28

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.740501990049751

OPENEYE_Name 4-(6-isobutoxyhexoxy)-~{N}-(7-methoxy-4-oxo-chroman-8-yl)benzamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OCCCCCCOCC(C)C)OC

Canonical_SMILES COc1ccc2c(c1NC(=O)c1ccc(cc1)OCCCCCCOCC(C)C)OCCC2=O

InChI 1/C27H35NO6/c1-19(2)18-32-15-6-4-5-7-16-33-21-10-8-20(9-11-21)27(30)28-25-24(31-3)13-12-22-23(29)14-17-34-26(22)25/h8-13,19H,4-7,14-18H2,1-3H3,(H,28,30)/f/h28H

InChI_3D 1S/C27H35NO6/c1-19(2)18-32-15-6-4-5-7-16-33-21-10-8-20(9-11-21)27(30)28-25-24(31-3)13-12-22-23(29)14-17-34-26(22)25/h8-13,19H,4-7,14-18H2,1-3H3,(H,28,30)

AuxInfo 1/1/N:17,18,19,21,20,23,22,2,3,5,6,1,4,15,25,24,16,26,27,8,11,7,13,12,9,10,14,28,29,30,32,34,33,31/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s8;s13;s15;;;;;s20;s20;s21;s22;s23;;s17s18s26;s9s14;d13;d14;s10s16;s12s19;s11s24;s25s26;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;s28;/rC:.868,-.4978,0;.8684,4.5113,0;-.8666,4.5107,0;;.8681,5.5165,0;-.8669,5.5159,0;1.736,-.0012,0;.0011,4.0135,0;.868,1.5138,0;1.7374,1.0057,0;.0004,6.0239,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;8.293,10.6608,0;8.6585,12.0269,0;-1.732,1.0005,0;2.5976,8.5248,0;3.4634,9.0251,0;1.7317,8.0245,0;4.3293,9.5254,0;.8659,7.5242,0;5.1951,10.0257,0;6.9268,11.0263,0;7.7927,11.5266,0;.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;6.061,10.526,0;.8677,-.9978,0;1.3012,4.2608,0;-1.2991,4.2599,0;-.4327,-.2506,0;1.3017,5.7654,0;-1.3008,5.7645,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;8.7259,10.9109,0;7.8601,10.4106,0;8.5431,10.2279,0;8.9087,11.594,0;8.4084,12.4599,0;9.0915,12.2771,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.3474,8.9577,0;2.8477,8.0919,0;3.7136,8.5922,0;3.2133,9.458,0;1.4816,8.4574,0;1.9819,7.5916,0;4.5794,9.0925,0;4.0791,9.9583,0;.6157,7.9571,0;1.116,7.0913,0;5.4453,9.5928,0;4.945,10.4586,0;6.6767,11.4593,0;7.177,10.5934,0;7.5425,11.9596,0;1.3006,2.764,0;

Duplicates CHEMBL110277

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110277.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110277.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110277.sdf

Formula	C₂₇H₃₅NO₆
MW	469.58
InChIKey	ATLZZULUZLDDCI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.5975
PSA	83.09
MR	132.561
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.50426
PM7_Total_Energy_ev	-5746.51228
PM7_Electronic_Energy_ev	-47662.37139
PM7_Dipole_Debye	5.52459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	530.25
PM7_COSMO_Volue_cubic_ang	580.28
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.740501990049751
OPENEYE_Name	4-(6-isobutoxyhexoxy)-~{N}-(7-methoxy-4-oxo-chroman-8-yl)benzamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OCCCCCCOCC(C)C)OC
Canonical_SMILES	COc1ccc2c(c1NC(=O)c1ccc(cc1)OCCCCCCOCC(C)C)OCCC2=O
InChI	1/C27H35NO6/c1-19(2)18-32-15-6-4-5-7-16-33-21-10-8-20(9-11-21)27(30)28-25-24(31-3)13-12-22-23(29)14-17-34-26(22)25/h8-13,19H,4-7,14-18H2,1-3H3,(H,28,30)/f/h28H
InChI_3D	1S/C27H35NO6/c1-19(2)18-32-15-6-4-5-7-16-33-21-10-8-20(9-11-21)27(30)28-25-24(31-3)13-12-22-23(29)14-17-34-26(22)25/h8-13,19H,4-7,14-18H2,1-3H3,(H,28,30)
AuxInfo	1/1/N:17,18,19,21,20,23,22,2,3,5,6,1,4,15,25,24,16,26,27,8,11,7,13,12,9,10,14,28,29,30,32,34,33,31/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s8;s13;s15;;;;;s20;s20;s21;s22;s23;;s17s18s26;s9s14;d13;d14;s10s16;s12s19;s11s24;s25s26;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;s28;/rC:.868,-.4978,0;.8684,4.5113,0;-.8666,4.5107,0;;.8681,5.5165,0;-.8669,5.5159,0;1.736,-.0012,0;.0011,4.0135,0;.868,1.5138,0;1.7374,1.0057,0;.0004,6.0239,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;8.293,10.6608,0;8.6585,12.0269,0;-1.732,1.0005,0;2.5976,8.5248,0;3.4634,9.0251,0;1.7317,8.0245,0;4.3293,9.5254,0;.8659,7.5242,0;5.1951,10.0257,0;6.9268,11.0263,0;7.7927,11.5266,0;.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;6.061,10.526,0;.8677,-.9978,0;1.3012,4.2608,0;-1.2991,4.2599,0;-.4327,-.2506,0;1.3017,5.7654,0;-1.3008,5.7645,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;8.7259,10.9109,0;7.8601,10.4106,0;8.5431,10.2279,0;8.9087,11.594,0;8.4084,12.4599,0;9.0915,12.2771,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;2.3474,8.9577,0;2.8477,8.0919,0;3.7136,8.5922,0;3.2133,9.458,0;1.4816,8.4574,0;1.9819,7.5916,0;4.5794,9.0925,0;4.0791,9.9583,0;.6157,7.9571,0;1.116,7.0913,0;5.4453,9.5928,0;4.945,10.4586,0;6.6767,11.4593,0;7.177,10.5934,0;7.5425,11.9596,0;1.3006,2.764,0;
Duplicates	CHEMBL110277
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110277.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110277.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110277.sdf