CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111487_p7 (12522)

Formula C₂₃H₂₆NO₂

MW 348.46

InChIKey MQDXNIHPOZYBGO-SPDNWTHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.1779

PSA 30.74

MR 112.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.05578

PM7_Total_Energy_ev -3946.00252

PM7_Electronic_Energy_ev -34706.0538

PM7_Dipole_Debye 12.90371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.72

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 363.09

PM7_COSMO_Volue_cubic_ang 448.05

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 10.72

PM7_Energy_Gap_ev 6.671

PM7_Global_Hardness_ev 3.3355

PM7_Global_Softness_ev 0.299805126667666

PM7_Chemical_Potential_ev -7.3845

PM7_Electronigativity_ev 7.3845

PM7_Back_Donation_Energy_ev -0.833875

PM7_Electrophilicity_ev 8.174312734222756

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

SMILES c1ccc2c(c1)cc3ccccc3c2C(=O)OCC[NH+]4CCCCCC4

Canonical_SMILES O=C(c1c2ccccc2cc2c1cccc2)OCC[NH+]1CCCCCC1

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/p+1/fC23H26NO2/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-2.252,8.5944,0;-6.3778,5.4035,0;-1.6369,7.7989,0;-5.7608,4.6062,0;-3.2431,8.4573,0;-5.9936,6.3347,0;-2.0128,6.8663,0;-4.7597,4.7402,0;-4.617,7.3962,0;-3.6262,7.5318,0;-5.0002,6.4696,0;-3.01,6.7371,0;-4.3832,5.6723,0;-3.3846,5.8068,0;-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-2.0631,9.0574,0;-6.8734,5.3368,0;-1.1416,7.8675,0;-5.9507,4.1437,0;-3.5488,8.8529,0;-6.2991,6.7305,0;-1.7069,6.4708,0;-4.4531,4.3452,0;-4.9225,7.7921,0;.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;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;

Duplicates CHEMBL111487_p7;CHEMBL1203025_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p7.sdf

Formula	C₂₃H₂₆NO₂
MW	348.46
InChIKey	MQDXNIHPOZYBGO-SPDNWTHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.1779
PSA	30.74
MR	112.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.05578
PM7_Total_Energy_ev	-3946.00252
PM7_Electronic_Energy_ev	-34706.0538
PM7_Dipole_Debye	12.90371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.72
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	363.09
PM7_COSMO_Volue_cubic_ang	448.05
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	10.72
PM7_Energy_Gap_ev	6.671
PM7_Global_Hardness_ev	3.3355
PM7_Global_Softness_ev	0.299805126667666
PM7_Chemical_Potential_ev	-7.3845
PM7_Electronigativity_ev	7.3845
PM7_Back_Donation_Energy_ev	-0.833875
PM7_Electrophilicity_ev	8.174312734222756
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl anthracene-9-carboxylate
SMILES	c1ccc2c(c1)cc3ccccc3c2C(=O)OCC[NH+]4CCCCCC4
Canonical_SMILES	O=C(c1c2ccccc2cc2c1cccc2)OCC[NH+]1CCCCCC1
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/p+1/fC23H26NO2/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-2.252,8.5944,0;-6.3778,5.4035,0;-1.6369,7.7989,0;-5.7608,4.6062,0;-3.2431,8.4573,0;-5.9936,6.3347,0;-2.0128,6.8663,0;-4.7597,4.7402,0;-4.617,7.3962,0;-3.6262,7.5318,0;-5.0002,6.4696,0;-3.01,6.7371,0;-4.3832,5.6723,0;-3.3846,5.8068,0;-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-2.0631,9.0574,0;-6.8734,5.3368,0;-1.1416,7.8675,0;-5.9507,4.1437,0;-3.5488,8.8529,0;-6.2991,6.7305,0;-1.7069,6.4708,0;-4.4531,4.3452,0;-4.9225,7.7921,0;.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;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;
Duplicates	CHEMBL111487_p7;CHEMBL1203025_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111487_p7.sdf