CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111190_p0 (12162)

Formula C₂₉H₃₃NO₂

MW 427.59

InChIKey LORNSNUELIOLKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

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 7.19

logP 5.7682

PSA 29.54

MR 134.317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.67372

PM7_Total_Energy_ev -4782.91041

PM7_Electronic_Energy_ev -47708.21123

PM7_Dipole_Debye 3.22048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 428.42

PM7_COSMO_Volue_cubic_ang 564.07

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.1695

PM7_Electronigativity_ev 4.1695

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.0542042124542124

OPENEYE_Name 3-(azepan-1-yl)propyl 2,2,2-triphenylacetate

SMILES c1ccc(cc1)C(c2ccccc2)(c3ccccc3)C(=O)OCCCN4CCCCCC4

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCN1CCCCCC1

InChI 1/C29H33NO2/c31-28(32-24-14-23-30-21-12-1-2-13-22-30)29(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-11,15-20H,1-2,12-14,21-24H2

InChI_3D 1S/C29H33NO2/c31-28(32-24-14-23-30-21-12-1-2-13-22-30)29(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-11,15-20H,1-2,12-14,21-24H2

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,7,8,9,22,23,26,10,11,12,13,14,15,24,25,27,28,16,17,18,19,29,30,31,32/E:(1,2)(3,4,5)(6,7,8,9,10,11)(12,13)(15,16,17,18,19,20)(21,22)(25,26,27)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;s20;s21;s22;s23;;s26;s26;s16s17s18s19;s24s25s27;d19;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-.2357,11.4639,0;3.4804,7.6597,0;-4.0399,7.7478,0;.6259,10.9563,0;-1.109,10.9766,0;2.9728,6.7981,0;2.9931,8.533,0;-3.5323,8.6094,0;-3.5526,6.8745,0;.6141,9.9511,0;-1.1207,9.9715,0;1.9676,6.8099,0;1.988,8.5448,0;-2.5271,8.5977,0;-2.5474,6.8628,0;-.2592,9.4536,0;1.4701,7.6833,0;-2.0296,7.7243,0;-.2915,6.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;-.2797,7.7038,0;.5218,2.194,0;-1.1633,6.214,0;.5687,6.1937,0;-.2298,11.9639,0;3.9804,7.6539,0;-4.5399,7.7537,0;1.0615,11.2018,0;-1.5387,11.2323,0;3.2183,6.3626,0;3.2488,8.9627,0;-3.7778,9.045,0;-3.8083,6.4449,0;1.0449,9.6974,0;-1.5574,9.7278,0;1.7139,6.3791,0;1.7443,8.9814,0;-2.2733,9.0285,0;-2.3038,6.4261,0;.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;.0453,4.1997,0;1.0452,4.188,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;

Duplicates CHEMBL111190_p0;CHEMBL1203022_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p0.sdf

Formula	C₂₉H₃₃NO₂
MW	427.59
InChIKey	LORNSNUELIOLKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
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	7.19
logP	5.7682
PSA	29.54
MR	134.317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.67372
PM7_Total_Energy_ev	-4782.91041
PM7_Electronic_Energy_ev	-47708.21123
PM7_Dipole_Debye	3.22048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	428.42
PM7_COSMO_Volue_cubic_ang	564.07
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.1695
PM7_Electronigativity_ev	4.1695
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.0542042124542124
OPENEYE_Name	3-(azepan-1-yl)propyl 2,2,2-triphenylacetate
SMILES	c1ccc(cc1)C(c2ccccc2)(c3ccccc3)C(=O)OCCCN4CCCCCC4
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCN1CCCCCC1
InChI	1/C29H33NO2/c31-28(32-24-14-23-30-21-12-1-2-13-22-30)29(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-11,15-20H,1-2,12-14,21-24H2
InChI_3D	1S/C29H33NO2/c31-28(32-24-14-23-30-21-12-1-2-13-22-30)29(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-11,15-20H,1-2,12-14,21-24H2
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,7,8,9,22,23,26,10,11,12,13,14,15,24,25,27,28,16,17,18,19,29,30,31,32/E:(1,2)(3,4,5)(6,7,8,9,10,11)(12,13)(15,16,17,18,19,20)(21,22)(25,26,27)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;s20;s21;s22;s23;;s26;s26;s16s17s18s19;s24s25s27;d19;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-.2357,11.4639,0;3.4804,7.6597,0;-4.0399,7.7478,0;.6259,10.9563,0;-1.109,10.9766,0;2.9728,6.7981,0;2.9931,8.533,0;-3.5323,8.6094,0;-3.5526,6.8745,0;.6141,9.9511,0;-1.1207,9.9715,0;1.9676,6.8099,0;1.988,8.5448,0;-2.5271,8.5977,0;-2.5474,6.8628,0;-.2592,9.4536,0;1.4701,7.6833,0;-2.0296,7.7243,0;-.2915,6.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;-.2797,7.7038,0;.5218,2.194,0;-1.1633,6.214,0;.5687,6.1937,0;-.2298,11.9639,0;3.9804,7.6539,0;-4.5399,7.7537,0;1.0615,11.2018,0;-1.5387,11.2323,0;3.2183,6.3626,0;3.2488,8.9627,0;-3.7778,9.045,0;-3.8083,6.4449,0;1.0449,9.6974,0;-1.5574,9.7278,0;1.7139,6.3791,0;1.7443,8.9814,0;-2.2733,9.0285,0;-2.3038,6.4261,0;.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;.0453,4.1997,0;1.0452,4.188,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;
Duplicates	CHEMBL111190_p0;CHEMBL1203022_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p0.sdf