CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110521_p7 (11378)

Formula C₂₉H₃₂NO₂

MW 426.58

InChIKey WVCISITWPPKHFK-CRWMZVRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

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 6.56

logP 5.7671

PSA 30.74

MR 134.274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.3445

PM7_Total_Energy_ev -4764.18404

PM7_Electronic_Energy_ev -48947.86763

PM7_Dipole_Debye 15.68658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.277

PM7_LUMO_Energy_ev -3.481

PM7_COSMO_Area_square_ang 396.42

PM7_COSMO_Volue_cubic_ang 552.43

PM7_Electron_Affinity_ev 3.481

PM7_Ionization_Energy_ev 11.277

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -7.379

PM7_Electronigativity_ev 7.379

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 6.984304899948691

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

SMILES c1ccc(cc1)CC2(c3ccccc3-c4c2cccc4)C(=O)OCC[NH+]5CCCCCC5

Canonical_SMILES O=C(C1(Cc2ccccc2)c2ccccc2c2c1cccc2)OCC[NH+]1CCCCCC1

InChI 1/C29H31NO2/c31-28(32-21-20-30-18-10-1-2-11-19-30)29(22-23-12-4-3-5-13-23)26-16-8-6-14-24(26)25-15-7-9-17-27(25)29/h3-9,12-17H,1-2,10-11,18-22H2/p+1/fC29H32NO2/h30H/q+1

InChI_3D 1S/C29H31NO2/c31-28(32-21-20-30-18-10-1-2-11-19-30)29(22-23-12-4-3-5-13-23)26-16-8-6-14-24(26)25-15-7-9-17-27(25)29/h3-9,12-17H,1-2,10-11,18-22H2/p+1

AuxInfo 1/1/N:20,21,1,6,7,2,3,4,5,22,23,12,13,8,9,10,11,24,25,28,29,27,18,14,15,16,17,19,26,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;s6;d7;d8;d9s14;d10s14;d11s15;d12s13;;;s20;s20;s21;s22;s23;s16s17s19;s18s26;;s28;s24s25s28;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;/rC:-7.2808,3.104,0;-1.5368,8.314,0;-5.8393,8.661,0;-1.3021,7.3353,0;-6.23,7.7269,0;-7.5222,4.0744,0;-6.3213,2.8222,0;-2.5032,8.6027,0;-4.8354,8.787,0;-2.0338,6.6453,0;-5.6167,6.9186,0;-6.7967,4.7702,0;-5.5958,3.518,0;-3.2281,7.9085,0;-4.2251,7.986,0;-2.9934,6.9297,0;-4.6157,7.0517,0;-5.8298,4.4955,0;-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;-3.845,6.3989,0;-4.5667,5.7068,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-7.6417,2.7579,0;-1.1737,8.6578,0;-6.1418,9.0591,0;-.8229,7.1925,0;-6.726,7.6638,0;-8.0025,4.2132,0;-6.2027,2.3365,0;-2.6205,9.0887,0;-4.6418,9.248,0;-1.9179,6.1589,0;-5.8089,6.457,0;-6.9174,5.2554,0;-5.116,3.3771,0;.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;-4.9128,6.0676,0;-4.2206,5.3459,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;

Duplicates CHEMBL110521_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p7.sdf

Formula	C₂₉H₃₂NO₂
MW	426.58
InChIKey	WVCISITWPPKHFK-CRWMZVRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
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	6.56
logP	5.7671
PSA	30.74
MR	134.274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.3445
PM7_Total_Energy_ev	-4764.18404
PM7_Electronic_Energy_ev	-48947.86763
PM7_Dipole_Debye	15.68658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.277
PM7_LUMO_Energy_ev	-3.481
PM7_COSMO_Area_square_ang	396.42
PM7_COSMO_Volue_cubic_ang	552.43
PM7_Electron_Affinity_ev	3.481
PM7_Ionization_Energy_ev	11.277
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-7.379
PM7_Electronigativity_ev	7.379
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	6.984304899948691
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl 9-benzylfluorene-9-carboxylate
SMILES	c1ccc(cc1)CC2(c3ccccc3-c4c2cccc4)C(=O)OCC[NH+]5CCCCCC5
Canonical_SMILES	O=C(C1(Cc2ccccc2)c2ccccc2c2c1cccc2)OCC[NH+]1CCCCCC1
InChI	1/C29H31NO2/c31-28(32-21-20-30-18-10-1-2-11-19-30)29(22-23-12-4-3-5-13-23)26-16-8-6-14-24(26)25-15-7-9-17-27(25)29/h3-9,12-17H,1-2,10-11,18-22H2/p+1/fC29H32NO2/h30H/q+1
InChI_3D	1S/C29H31NO2/c31-28(32-21-20-30-18-10-1-2-11-19-30)29(22-23-12-4-3-5-13-23)26-16-8-6-14-24(26)25-15-7-9-17-27(25)29/h3-9,12-17H,1-2,10-11,18-22H2/p+1
AuxInfo	1/1/N:20,21,1,6,7,2,3,4,5,22,23,12,13,8,9,10,11,24,25,28,29,27,18,14,15,16,17,19,26,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;s6;d7;d8;d9s14;d10s14;d11s15;d12s13;;;s20;s20;s21;s22;s23;s16s17s19;s18s26;;s28;s24s25s28;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;/rC:-7.2808,3.104,0;-1.5368,8.314,0;-5.8393,8.661,0;-1.3021,7.3353,0;-6.23,7.7269,0;-7.5222,4.0744,0;-6.3213,2.8222,0;-2.5032,8.6027,0;-4.8354,8.787,0;-2.0338,6.6453,0;-5.6167,6.9186,0;-6.7967,4.7702,0;-5.5958,3.518,0;-3.2281,7.9085,0;-4.2251,7.986,0;-2.9934,6.9297,0;-4.6157,7.0517,0;-5.8298,4.4955,0;-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;-3.845,6.3989,0;-4.5667,5.7068,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-7.6417,2.7579,0;-1.1737,8.6578,0;-6.1418,9.0591,0;-.8229,7.1925,0;-6.726,7.6638,0;-8.0025,4.2132,0;-6.2027,2.3365,0;-2.6205,9.0887,0;-4.6418,9.248,0;-1.9179,6.1589,0;-5.8089,6.457,0;-6.9174,5.2554,0;-5.116,3.3771,0;.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;-4.9128,6.0676,0;-4.2206,5.3459,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;
Duplicates	CHEMBL110521_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p7.sdf