CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111487_p0 (12521)

Formula C₂₃H₂₅NO₂

MW 347.46

InChIKey MQDXNIHPOZYBGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 4.9637

PSA 29.54

MR 111.08

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.07211

PM7_Total_Energy_ev -3938.35459

PM7_Electronic_Energy_ev -34102.0312

PM7_Dipole_Debye 2.45021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 355.83

PM7_COSMO_Volue_cubic_ang 441.89

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 3.467640887290168

OPENEYE_Name 2-(azepan-1-yl)ethyl anthracene-9-carboxylate

SMILES c1ccc2c(c1)cc3ccccc3c2C(=O)OCCN4CCCCCC4

Canonical_SMILES O=C(c1c2ccccc2cc2c1cccc2)OCCN1CCCCCC1

InChI 1/C23H25NO2/c25-23(26-16-15-24-13-7-1-2-8-14-24)22-20-11-5-3-9-18(20)17-19-10-4-6-12-21(19)22/h3-6,9-12,17H,1-2,7-8,13-16H2

InChI_3D 1S/C23H25NO2/c25-23(26-16-15-24-13-7-1-2-8-14-24)22-20-11-5-3-9-18(20)17-19-10-4-6-12-21(19)22/h3-6,9-12,17H,1-2,7-8,13-16H2

AuxInfo 1/0/N:16,17,1,2,3,4,18,19,5,6,7,8,20,21,22,23,9,10,11,12,13,14,15,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;;s16;s16;s17;s18;s19;;s22;s20s21s22;d15;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.3312,8.1786,0;-2.884,8.2533,0;2.3168,7.1731,0;-2.8981,7.2453,0;1.4706,8.6888,0;-2.0033,8.7423,0;1.4416,6.6778,0;-2.0316,6.7263,0;-.2651,8.7149,0;.5943,8.2035,0;-1.1422,8.2288,0;.5811,7.198,0;-1.1564,7.2208,0;-.2915,6.7038,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;2.7674,8.4229,0;-3.3132,8.5099,0;2.7469,6.9181,0;-3.3349,7.0018,0;1.4779,9.1887,0;-1.9956,9.2422,0;1.4345,6.1779,0;-2.0379,6.2263,0;-.2575,9.2148,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;

Duplicates CHEMBL111487_p0;CHEMBL1203025_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p0.sdf

Formula	C₂₃H₂₅NO₂
MW	347.46
InChIKey	MQDXNIHPOZYBGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	4.9637
PSA	29.54
MR	111.08
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.07211
PM7_Total_Energy_ev	-3938.35459
PM7_Electronic_Energy_ev	-34102.0312
PM7_Dipole_Debye	2.45021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	355.83
PM7_COSMO_Volue_cubic_ang	441.89
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	3.467640887290168
OPENEYE_Name	2-(azepan-1-yl)ethyl anthracene-9-carboxylate
SMILES	c1ccc2c(c1)cc3ccccc3c2C(=O)OCCN4CCCCCC4
Canonical_SMILES	O=C(c1c2ccccc2cc2c1cccc2)OCCN1CCCCCC1
InChI	1/C23H25NO2/c25-23(26-16-15-24-13-7-1-2-8-14-24)22-20-11-5-3-9-18(20)17-19-10-4-6-12-21(19)22/h3-6,9-12,17H,1-2,7-8,13-16H2
InChI_3D	1S/C23H25NO2/c25-23(26-16-15-24-13-7-1-2-8-14-24)22-20-11-5-3-9-18(20)17-19-10-4-6-12-21(19)22/h3-6,9-12,17H,1-2,7-8,13-16H2
AuxInfo	1/0/N:16,17,1,2,3,4,18,19,5,6,7,8,20,21,22,23,9,10,11,12,13,14,15,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;;s16;s16;s17;s18;s19;;s22;s20s21s22;d15;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.3312,8.1786,0;-2.884,8.2533,0;2.3168,7.1731,0;-2.8981,7.2453,0;1.4706,8.6888,0;-2.0033,8.7423,0;1.4416,6.6778,0;-2.0316,6.7263,0;-.2651,8.7149,0;.5943,8.2035,0;-1.1422,8.2288,0;.5811,7.198,0;-1.1564,7.2208,0;-.2915,6.7038,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;2.7674,8.4229,0;-3.3132,8.5099,0;2.7469,6.9181,0;-3.3349,7.0018,0;1.4779,9.1887,0;-1.9956,9.2422,0;1.4345,6.1779,0;-2.0379,6.2263,0;-.2575,9.2148,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;
Duplicates	CHEMBL111487_p0;CHEMBL1203025_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p0.sdf