CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107536_p0 (8053)

Formula C₂₄H₂₆N₂

MW 342.48

InChIKey LUWGCYQSRWNWDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 5.4969

PSA 29.26

MR 111.98

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.42263

PM7_Total_Energy_ev -3669.52913

PM7_Electronic_Energy_ev -32493.17279

PM7_Dipole_Debye 3.62473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 374.91

PM7_COSMO_Volue_cubic_ang 455.63

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 2.2822501094930474

OPENEYE_Name (~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(m-tolyl)methanamine

SMILES c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4cccc(c4)C)N

Canonical_SMILES Cc1cccc(c1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)N

InChI 1/C24H26N2/c1-18-9-8-14-21(17-18)23(25)22-15-16-26(22)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22-24H,15-16,25H2,1H3

InChI_3D 1S/C24H26N2/c1-18-9-8-14-21(17-18)23(25)22-15-16-26(22)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22-24H,15-16,25H2,1H3/t22-,23-/m0/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,12,8,9,10,11,13,19,20,14,17,15,16,18,21,24,23,26,25/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;s19;s19;s17;s15s16;s18s21;s20s21s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s22;s22;s23;s24;s26;s26;/rC:4.9213,4.8713,0;-.3967,4.8984,0;5.178,3.9048,0;3.9574,5.1379,0;.5698,5.1551,0;-.6632,3.9346,0;2.8507,-3.2775,0;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;1.9807,-3.7706,0;2.8559,-2.2723,0;1.1209,-2.2634,0;3.4925,3.457,0;1.0176,3.4696,0;1.1158,-3.2686,0;1.991,-1.7602,0;;.0051,.9999,0;.9999,-.0051,0;.2479,-3.7655,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;5.2766,5.2231,0;-.7484,5.2538,0;5.6605,3.7736,0;3.8312,5.6217,0;.701,5.6376,0;-1.147,3.8083,0;3.2821,-3.5303,0;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;1.9782,-4.2705,0;3.2909,-2.0258,0;.6884,-2.0125,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;.4963,-4.1994,0;-.0005,-3.3315,0;-.186,-4.0139,0;2.6005,1.8706,0;2.0024,.4898,0;3.2521,.4164,0;3.2477,-.4496,0;

Duplicates CHEMBL107536_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107536_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107536_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107536_p0.sdf

Formula	C₂₄H₂₆N₂
MW	342.48
InChIKey	LUWGCYQSRWNWDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	5.4969
PSA	29.26
MR	111.98
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.42263
PM7_Total_Energy_ev	-3669.52913
PM7_Electronic_Energy_ev	-32493.17279
PM7_Dipole_Debye	3.62473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	374.91
PM7_COSMO_Volue_cubic_ang	455.63
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	2.2822501094930474
OPENEYE_Name	(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(m-tolyl)methanamine
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4cccc(c4)C)N
Canonical_SMILES	Cc1cccc(c1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)N
InChI	1/C24H26N2/c1-18-9-8-14-21(17-18)23(25)22-15-16-26(22)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22-24H,15-16,25H2,1H3
InChI_3D	1S/C24H26N2/c1-18-9-8-14-21(17-18)23(25)22-15-16-26(22)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22-24H,15-16,25H2,1H3/t22-,23-/m0/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,12,8,9,10,11,13,19,20,14,17,15,16,18,21,24,23,26,25/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;s19;s19;s17;s15s16;s18s21;s20s21s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s22;s22;s23;s24;s26;s26;/rC:4.9213,4.8713,0;-.3967,4.8984,0;5.178,3.9048,0;3.9574,5.1379,0;.5698,5.1551,0;-.6632,3.9346,0;2.8507,-3.2775,0;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;1.9807,-3.7706,0;2.8559,-2.2723,0;1.1209,-2.2634,0;3.4925,3.457,0;1.0176,3.4696,0;1.1158,-3.2686,0;1.991,-1.7602,0;;.0051,.9999,0;.9999,-.0051,0;.2479,-3.7655,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;5.2766,5.2231,0;-.7484,5.2538,0;5.6605,3.7736,0;3.8312,5.6217,0;.701,5.6376,0;-1.147,3.8083,0;3.2821,-3.5303,0;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;1.9782,-4.2705,0;3.2909,-2.0258,0;.6884,-2.0125,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;.4963,-4.1994,0;-.0005,-3.3315,0;-.186,-4.0139,0;2.6005,1.8706,0;2.0024,.4898,0;3.2521,.4164,0;3.2477,-.4496,0;
Duplicates	CHEMBL107536_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107536_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107536_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107536_p0.sdf