CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106043_p7 (6337)

Formula C₂₉H₂₉N₂O

MW 421.56

InChIKey VLFWNCLVUNBYAS-AQKWPPNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.45

logP 5.5637

PSA 40.11

MR 134.788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.71946

PM7_Total_Energy_ev -4612.56367

PM7_Electronic_Energy_ev -43325.11851

PM7_Dipole_Debye 5.37689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.592

PM7_LUMO_Energy_ev -3.479

PM7_COSMO_Area_square_ang 443.14

PM7_COSMO_Volue_cubic_ang 539.96

PM7_Electron_Affinity_ev 3.479

PM7_Ionization_Energy_ev 11.592

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -7.5355

PM7_Electronigativity_ev 7.5355

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 6.9991076358930115

OPENEYE_Name [(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(4-phenoxyphenyl)methyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(cc4)Oc5ccccc5)[NH3+]

Canonical_SMILES [NH3+][C@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)c1ccc(cc1)Oc1ccccc1

InChI 1/C29H28N2O/c30-28(22-16-18-26(19-17-22)32-25-14-8-3-9-15-25)27-20-21-31(27)29(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-19,27-29H,20-21,30H2/p+1/fC29H29N2O/h30H/q+1

InChI_3D 1S/C29H28N2O/c30-28(22-16-18-26(19-17-22)32-25-14-8-3-9-15-25)27-20-21-31(27)29(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-19,27-29H,20-21,30H2/p+1/t27-,28-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,16,17,14,15,18,19,25,26,22,20,21,23,24,27,29,28,31,30,32/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(23,24)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;;;s8;d9;d14;s15;d10s11;d12s13;s14d15;d16s17;s18d19;;s25;s25;s20s21;s22s27;s26s27s28;s29;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s26;s26;s27;s28;s29;s31;s31;s31;/rC:4.9213,4.8713,0;-.3967,4.8984,0;-1.2905,-6.6341,0;5.178,3.9048,0;3.9574,5.1379,0;.5698,5.1551,0;-.6632,3.9346,0;-1.2883,-5.6341,0;-.4285,-7.141,0;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;2.8559,-2.2621,0;1.1209,-2.2532,0;-.4153,-5.1359,0;.4446,-6.6429,0;2.8508,-3.2673,0;1.1158,-3.2584,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;.4556,-5.6378,0;1.9807,-3.7706,0;;.0051,.9999,0;.9999,-.0051,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;1.9756,-4.7705,0;5.2766,5.2231,0;-.7484,5.2538,0;-1.7248,-6.8819,0;5.6605,3.7736,0;3.8312,5.6217,0;.701,5.6376,0;-1.147,3.8083,0;-1.7204,-5.3825,0;-.4318,-7.641,0;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;3.2898,-2.0137,0;.6896,-2.0004,0;-.4142,-4.6359,0;.8755,-6.8964,0;3.2833,-3.5182,0;.6808,-3.5049,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;

Duplicates CHEMBL106043_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106043_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106043_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106043_p7.sdf

Formula	C₂₉H₂₉N₂O
MW	421.56
InChIKey	VLFWNCLVUNBYAS-AQKWPPNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.45
logP	5.5637
PSA	40.11
MR	134.788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.71946
PM7_Total_Energy_ev	-4612.56367
PM7_Electronic_Energy_ev	-43325.11851
PM7_Dipole_Debye	5.37689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.592
PM7_LUMO_Energy_ev	-3.479
PM7_COSMO_Area_square_ang	443.14
PM7_COSMO_Volue_cubic_ang	539.96
PM7_Electron_Affinity_ev	3.479
PM7_Ionization_Energy_ev	11.592
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-7.5355
PM7_Electronigativity_ev	7.5355
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	6.9991076358930115
OPENEYE_Name	[(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(4-phenoxyphenyl)methyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(cc4)Oc5ccccc5)[NH3+]
Canonical_SMILES	[NH3+][C@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)c1ccc(cc1)Oc1ccccc1
InChI	1/C29H28N2O/c30-28(22-16-18-26(19-17-22)32-25-14-8-3-9-15-25)27-20-21-31(27)29(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-19,27-29H,20-21,30H2/p+1/fC29H29N2O/h30H/q+1
InChI_3D	1S/C29H28N2O/c30-28(22-16-18-26(19-17-22)32-25-14-8-3-9-15-25)27-20-21-31(27)29(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-19,27-29H,20-21,30H2/p+1/t27-,28-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,16,17,14,15,18,19,25,26,22,20,21,23,24,27,29,28,31,30,32/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(23,24)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;;;s8;d9;d14;s15;d10s11;d12s13;s14d15;d16s17;s18d19;;s25;s25;s20s21;s22s27;s26s27s28;s29;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s26;s26;s27;s28;s29;s31;s31;s31;/rC:4.9213,4.8713,0;-.3967,4.8984,0;-1.2905,-6.6341,0;5.178,3.9048,0;3.9574,5.1379,0;.5698,5.1551,0;-.6632,3.9346,0;-1.2883,-5.6341,0;-.4285,-7.141,0;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;2.8559,-2.2621,0;1.1209,-2.2532,0;-.4153,-5.1359,0;.4446,-6.6429,0;2.8508,-3.2673,0;1.1158,-3.2584,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;.4556,-5.6378,0;1.9807,-3.7706,0;;.0051,.9999,0;.9999,-.0051,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;1.9756,-4.7705,0;5.2766,5.2231,0;-.7484,5.2538,0;-1.7248,-6.8819,0;5.6605,3.7736,0;3.8312,5.6217,0;.701,5.6376,0;-1.147,3.8083,0;-1.7204,-5.3825,0;-.4318,-7.641,0;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;3.2898,-2.0137,0;.6896,-2.0004,0;-.4142,-4.6359,0;.8755,-6.8964,0;3.2833,-3.5182,0;.6808,-3.5049,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;
Duplicates	CHEMBL106043_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106043_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106043_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106043_p7.sdf