CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111190_p7 (12163)

Formula C₂₉H₃₄NO₂

MW 428.59

InChIKey LORNSNUELIOLKC-QEDHELIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 4

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 7.19

logP 5.9824

PSA 30.74

MR 135.28

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.7217

PM7_Total_Energy_ev -4790.96667

PM7_Electronic_Energy_ev -49554.32857

PM7_Dipole_Debye 12.07912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.573

PM7_LUMO_Energy_ev -2.923

PM7_COSMO_Area_square_ang 417.45

PM7_COSMO_Volue_cubic_ang 553.6

PM7_Electron_Affinity_ev 2.923

PM7_Ionization_Energy_ev 11.573

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -7.248

PM7_Electronigativity_ev 7.248

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 6.073237456647399

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

SMILES c1ccc(cc1)C(c2ccccc2)(c3ccccc3)C(=O)OCCC[NH+]4CCCCCC4

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)OCCC[NH+]1CCCCCC1

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/p+1/fC29H34NO2/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-6.3068,9.5648,0;-1.0299,8.9046,0;-6.967,4.2879,0;-5.3166,9.7046,0;-6.6862,8.6396,0;-.8901,7.9144,0;-1.9552,9.284,0;-7.1068,5.2782,0;-6.0417,3.9085,0;-4.6995,8.9111,0;-6.0692,7.846,0;-1.6836,7.2973,0;-2.7487,8.667,0;-6.3132,5.8952,0;-5.2482,4.5256,0;-5.0727,7.9778,0;-2.6169,7.6705,0;-5.3799,5.522,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-3.9984,6.5963,0;.5218,2.194,0;-3.7613,4.8805,0;-2.394,5.9437,0;-6.6137,9.9595,0;-.6352,9.2115,0;-7.3617,3.981,0;-5.1289,10.168,0;-7.1816,8.5718,0;-.4267,7.7267,0;-2.0229,9.7794,0;-7.5702,5.4658,0;-5.974,3.4131,0;-4.2044,8.981,0;-6.2589,7.3834,0;-1.6137,6.8023,0;-3.2113,8.8567,0;-6.3831,6.3903,0;-4.7856,4.3358,0;.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;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;

Duplicates CHEMBL111190_p7;CHEMBL1203022_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p7.sdf

Formula	C₂₉H₃₄NO₂
MW	428.59
InChIKey	LORNSNUELIOLKC-QEDHELIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	4
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	7.19
logP	5.9824
PSA	30.74
MR	135.28
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.7217
PM7_Total_Energy_ev	-4790.96667
PM7_Electronic_Energy_ev	-49554.32857
PM7_Dipole_Debye	12.07912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.573
PM7_LUMO_Energy_ev	-2.923
PM7_COSMO_Area_square_ang	417.45
PM7_COSMO_Volue_cubic_ang	553.6
PM7_Electron_Affinity_ev	2.923
PM7_Ionization_Energy_ev	11.573
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-7.248
PM7_Electronigativity_ev	7.248
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	6.073237456647399
OPENEYE_Name	3-(azepan-1-ium-1-yl)propyl 2,2,2-triphenylacetate
SMILES	c1ccc(cc1)C(c2ccccc2)(c3ccccc3)C(=O)OCCC[NH+]4CCCCCC4
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)OCCC[NH+]1CCCCCC1
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/p+1/fC29H34NO2/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-6.3068,9.5648,0;-1.0299,8.9046,0;-6.967,4.2879,0;-5.3166,9.7046,0;-6.6862,8.6396,0;-.8901,7.9144,0;-1.9552,9.284,0;-7.1068,5.2782,0;-6.0417,3.9085,0;-4.6995,8.9111,0;-6.0692,7.846,0;-1.6836,7.2973,0;-2.7487,8.667,0;-6.3132,5.8952,0;-5.2482,4.5256,0;-5.0727,7.9778,0;-2.6169,7.6705,0;-5.3799,5.522,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-3.9984,6.5963,0;.5218,2.194,0;-3.7613,4.8805,0;-2.394,5.9437,0;-6.6137,9.9595,0;-.6352,9.2115,0;-7.3617,3.981,0;-5.1289,10.168,0;-7.1816,8.5718,0;-.4267,7.7267,0;-2.0229,9.7794,0;-7.5702,5.4658,0;-5.974,3.4131,0;-4.2044,8.981,0;-6.2589,7.3834,0;-1.6137,6.8023,0;-3.2113,8.8567,0;-6.3831,6.3903,0;-4.7856,4.3358,0;.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;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;
Duplicates	CHEMBL111190_p7;CHEMBL1203022_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111190_p7.sdf