CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109799_p7 (10559)

Formula C₂₃H₃₀NO₂

MW 352.5

InChIKey QIILMYLBWMCYJQ-YSXLZCCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

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

logP 4.7799

PSA 30.74

MR 110.91

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.34866

PM7_Total_Energy_ev -4000.61029

PM7_Electronic_Energy_ev -35673.94509

PM7_Dipole_Debye 15.21338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.514

PM7_LUMO_Energy_ev -3.609

PM7_COSMO_Area_square_ang 370.89

PM7_COSMO_Volue_cubic_ang 478.03

PM7_Electron_Affinity_ev 3.609

PM7_Ionization_Energy_ev 11.514

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -7.5615

PM7_Electronigativity_ev 7.5615

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 7.232926280834914

OPENEYE_Name 2-(azepan-1-ium-1-yl)ethyl 3,3-diphenylpropanoate

SMILES c1ccc(cc1)C(c2ccccc2)CC(=O)OCC[NH+]3CCCCCC3

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

InChI 1/C23H29NO2/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2/p+1/fC23H30NO2/h24H/q+1

InChI_3D 1S/C23H29NO2/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2/p+1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,16,17,7,8,9,10,18,19,21,22,20,11,12,23,13,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;s17;s13;;s21;s11s12s20;s18s19s21;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-1.0299,8.9046,0;-6.967,4.2879,0;-.8901,7.9144,0;-1.9552,9.284,0;-7.1068,5.2782,0;-6.0417,3.9085,0;-1.6836,7.2973,0;-2.7487,8.667,0;-6.3132,5.8952,0;-5.2482,4.5256,0;-2.6169,7.6705,0;-5.3799,5.522,0;-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;-3.3846,5.8068,0;-.5524,3.5755,0;-1.1663,4.3649,0;-3.9984,6.5963,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-.6352,9.2115,0;-7.3617,3.981,0;-.4267,7.7267,0;-2.0229,9.7794,0;-7.5702,5.4658,0;-5.974,3.4131,0;-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;-3.7793,5.4999,0;-2.9899,6.1138,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;-4.3054,6.991,0;.8379,2.5814,0;

Duplicates CHEMBL109799_p7;CHEMBL1744138_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p7.sdf

Formula	C₂₃H₃₀NO₂
MW	352.5
InChIKey	QIILMYLBWMCYJQ-YSXLZCCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
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
logP	4.7799
PSA	30.74
MR	110.91
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.34866
PM7_Total_Energy_ev	-4000.61029
PM7_Electronic_Energy_ev	-35673.94509
PM7_Dipole_Debye	15.21338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.514
PM7_LUMO_Energy_ev	-3.609
PM7_COSMO_Area_square_ang	370.89
PM7_COSMO_Volue_cubic_ang	478.03
PM7_Electron_Affinity_ev	3.609
PM7_Ionization_Energy_ev	11.514
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-7.5615
PM7_Electronigativity_ev	7.5615
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	7.232926280834914
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl 3,3-diphenylpropanoate
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)OCC[NH+]3CCCCCC3
Canonical_SMILES	O=C(CC(c1ccccc1)c1ccccc1)OCC[NH+]1CCCCCC1
InChI	1/C23H29NO2/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2/p+1/fC23H30NO2/h24H/q+1
InChI_3D	1S/C23H29NO2/c25-23(26-18-17-24-15-9-1-2-10-16-24)19-22(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2/p+1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,16,17,7,8,9,10,18,19,21,22,20,11,12,23,13,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;s17;s13;;s21;s11s12s20;s18s19s21;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-1.0299,8.9046,0;-6.967,4.2879,0;-.8901,7.9144,0;-1.9552,9.284,0;-7.1068,5.2782,0;-6.0417,3.9085,0;-1.6836,7.2973,0;-2.7487,8.667,0;-6.3132,5.8952,0;-5.2482,4.5256,0;-2.6169,7.6705,0;-5.3799,5.522,0;-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;-3.3846,5.8068,0;-.5524,3.5755,0;-1.1663,4.3649,0;-3.9984,6.5963,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-.6352,9.2115,0;-7.3617,3.981,0;-.4267,7.7267,0;-2.0229,9.7794,0;-7.5702,5.4658,0;-5.974,3.4131,0;-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;-3.7793,5.4999,0;-2.9899,6.1138,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;-4.3054,6.991,0;.8379,2.5814,0;
Duplicates	CHEMBL109799_p7;CHEMBL1744138_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109799_p7.sdf