CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110126_p0 (10919)

Formula C₂₄H₂₆N₂

MW 342.48

InChIKey RKLNXNIBPFCLCX-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 91.55416

PM7_Total_Energy_ev -3669.53312

PM7_Electronic_Energy_ev -32291.50522

PM7_Dipole_Debye 3.52444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 374.89

PM7_COSMO_Volue_cubic_ang 455.05

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 2.257011027790031

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

SMILES c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(cc4)C)N

Canonical_SMILES Cc1ccc(cc1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)N

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

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

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,15,18,16,17,21,24,23,26,25/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(20,21)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;s19;s19;s15;s16s17;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;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;1.8657,-3.2725,0;3.6007,-3.2813,0;1.8709,-2.2673,0;3.6059,-2.2761,0;2.7307,-3.7744,0;3.4925,3.457,0;1.0176,3.4696,0;2.741,-1.764,0;;.0051,.9999,0;.9999,-.0051,0;2.7256,-4.7744,0;2.2487,2.2259,0;2.7499,-.014,0;1.005,.9948,0;3.7499,-.0191,0;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;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;1.4318,-3.5209,0;4.0321,-3.5341,0;1.4384,-2.0163,0;4.0409,-2.0296,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;3.2256,-4.7769,0;2.2256,-4.7718,0;2.723,-5.2744,0;2.6005,1.8706,0;2.7524,.486,0;4.0021,.4126,0;3.9977,-.4534,0;

Duplicates CHEMBL110126_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p0.sdf

Formula	C₂₄H₂₆N₂
MW	342.48
InChIKey	RKLNXNIBPFCLCX-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	91.55416
PM7_Total_Energy_ev	-3669.53312
PM7_Electronic_Energy_ev	-32291.50522
PM7_Dipole_Debye	3.52444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	374.89
PM7_COSMO_Volue_cubic_ang	455.05
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	2.257011027790031
OPENEYE_Name	(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(p-tolyl)methanamine
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(cc4)C)N
Canonical_SMILES	Cc1ccc(cc1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)N
InChI	1/C24H26N2/c1-18-12-14-19(15-13-18)23(25)22-16-17-26(22)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22-24H,16-17,25H2,1H3
InChI_3D	1S/C24H26N2/c1-18-12-14-19(15-13-18)23(25)22-16-17-26(22)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22-24H,16-17,25H2,1H3/t22-,23-/m0/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,15,18,16,17,21,24,23,26,25/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(20,21)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;s19;s19;s15;s16s17;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;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;1.8657,-3.2725,0;3.6007,-3.2813,0;1.8709,-2.2673,0;3.6059,-2.2761,0;2.7307,-3.7744,0;3.4925,3.457,0;1.0176,3.4696,0;2.741,-1.764,0;;.0051,.9999,0;.9999,-.0051,0;2.7256,-4.7744,0;2.2487,2.2259,0;2.7499,-.014,0;1.005,.9948,0;3.7499,-.0191,0;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;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;1.4318,-3.5209,0;4.0321,-3.5341,0;1.4384,-2.0163,0;4.0409,-2.0296,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;3.2256,-4.7769,0;2.2256,-4.7718,0;2.723,-5.2744,0;2.6005,1.8706,0;2.7524,.486,0;4.0021,.4126,0;3.9977,-.4534,0;
Duplicates	CHEMBL110126_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p0.sdf