CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110521_p0 (11377)

Formula C₂₉H₃₁NO₂

MW 425.57

InChIKey WVCISITWPPKHFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

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 6.56

logP 5.5529

PSA 29.54

MR 133.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.85502

PM7_Total_Energy_ev -4756.45812

PM7_Electronic_Energy_ev -47897.07169

PM7_Dipole_Debye 2.61887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 411.3

PM7_COSMO_Volue_cubic_ang 543.1

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.4655111090931103

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

SMILES c1ccc(cc1)CC2(c3ccccc3-c4c2cccc4)C(=O)OCCN5CCCCCC5

Canonical_SMILES O=C(C1(Cc2ccccc2)c2ccccc2c2c1cccc2)OCCN1CCCCCC1

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

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

AuxInfo 1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.023,7.0173,0;2.716,7.5136,0;-.4332,10.4657,0;2.2897,6.6018,0;-1.3208,9.9785,0;-4.6072,7.9267,0;-4.4481,6.199,0;2.1399,8.3415,0;.4306,9.9387,0;1.2875,6.518,0;-1.3447,8.9641,0;-3.6062,8.0189,0;-3.4471,6.2912,0;1.1404,8.2502,0;.4089,8.932,0;.7142,7.3384,0;-.4787,8.4446,0;-3.0211,7.2016,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.2827,7.4538,0;-1.2785,7.3621,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;-5.5209,6.9714,0;3.2141,7.5563,0;-.4217,10.9656,0;2.5755,6.1916,0;-1.7481,10.2382,0;-4.8964,8.3346,0;-4.658,5.7452,0;2.351,8.7948,0;.8692,10.1787,0;1.0751,6.0653,0;-1.7827,8.7229,0;-3.3983,8.4736,0;-3.1596,5.8821,0;.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;-1.3243,7.86,0;-1.2326,6.8642,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;

Duplicates CHEMBL110521_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p0.sdf

Formula	C₂₉H₃₁NO₂
MW	425.57
InChIKey	WVCISITWPPKHFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
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	6.56
logP	5.5529
PSA	29.54
MR	133.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.85502
PM7_Total_Energy_ev	-4756.45812
PM7_Electronic_Energy_ev	-47897.07169
PM7_Dipole_Debye	2.61887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	411.3
PM7_COSMO_Volue_cubic_ang	543.1
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.4655111090931103
OPENEYE_Name	2-(azepan-1-yl)ethyl 9-benzylfluorene-9-carboxylate
SMILES	c1ccc(cc1)CC2(c3ccccc3-c4c2cccc4)C(=O)OCCN5CCCCCC5
Canonical_SMILES	O=C(C1(Cc2ccccc2)c2ccccc2c2c1cccc2)OCCN1CCCCCC1
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
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
AuxInfo	1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.023,7.0173,0;2.716,7.5136,0;-.4332,10.4657,0;2.2897,6.6018,0;-1.3208,9.9785,0;-4.6072,7.9267,0;-4.4481,6.199,0;2.1399,8.3415,0;.4306,9.9387,0;1.2875,6.518,0;-1.3447,8.9641,0;-3.6062,8.0189,0;-3.4471,6.2912,0;1.1404,8.2502,0;.4089,8.932,0;.7142,7.3384,0;-.4787,8.4446,0;-3.0211,7.2016,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.2827,7.4538,0;-1.2785,7.3621,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;-5.5209,6.9714,0;3.2141,7.5563,0;-.4217,10.9656,0;2.5755,6.1916,0;-1.7481,10.2382,0;-4.8964,8.3346,0;-4.658,5.7452,0;2.351,8.7948,0;.8692,10.1787,0;1.0751,6.0653,0;-1.7827,8.7229,0;-3.3983,8.4736,0;-3.1596,5.8821,0;.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;-1.3243,7.86,0;-1.2326,6.8642,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;
Duplicates	CHEMBL110521_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110521_p0.sdf