CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110126_p7 (10920)

Formula C₂₄H₂₇N₂

MW 343.49

InChIKey RKLNXNIBPFCLCX-QJZPIWDJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 4.0798

PSA 30.88

MR 113.238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.68062

PM7_Total_Energy_ev -3677.09476

PM7_Electronic_Energy_ev -33044.96848

PM7_Dipole_Debye 7.50498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.873

PM7_LUMO_Energy_ev -3.446

PM7_COSMO_Area_square_ang 372.94

PM7_COSMO_Volue_cubic_ang 452.72

PM7_Electron_Affinity_ev 3.446

PM7_Ionization_Energy_ev 11.873

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -7.6595

PM7_Electronigativity_ev 7.6595

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 6.961901062062418

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

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

Canonical_SMILES Cc1ccc(cc1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)[NH3+]

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/p+1/fC24H27N2/h25H/q+1

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/p+1/t22-,23-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;1.1196,-2.5186,0;2.8546,-2.5275,0;1.1247,-1.5135,0;2.8597,-1.5223,0;1.9845,-3.0206,0;3.4925,3.457,0;1.0176,3.4696,0;1.9948,-1.0102,0;;.0051,.9999,0;.9999,-.0051,0;1.9794,-4.0205,0;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;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;.6857,-2.7671,0;3.2859,-2.7803,0;.6922,-1.2625,0;3.2947,-1.2758,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.4794,-4.0231,0;1.4794,-4.018,0;1.9769,-4.5205,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;

Duplicates CHEMBL110126_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p7.sdf

Formula	C₂₄H₂₇N₂
MW	343.49
InChIKey	RKLNXNIBPFCLCX-QJZPIWDJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	4.0798
PSA	30.88
MR	113.238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.68062
PM7_Total_Energy_ev	-3677.09476
PM7_Electronic_Energy_ev	-33044.96848
PM7_Dipole_Debye	7.50498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.873
PM7_LUMO_Energy_ev	-3.446
PM7_COSMO_Area_square_ang	372.94
PM7_COSMO_Volue_cubic_ang	452.72
PM7_Electron_Affinity_ev	3.446
PM7_Ionization_Energy_ev	11.873
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-7.6595
PM7_Electronigativity_ev	7.6595
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	6.961901062062418
OPENEYE_Name	[(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(p-tolyl)methyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4ccc(cc4)C)[NH3+]
Canonical_SMILES	Cc1ccc(cc1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)[NH3+]
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/p+1/fC24H27N2/h25H/q+1
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/p+1/t22-,23-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;1.1196,-2.5186,0;2.8546,-2.5275,0;1.1247,-1.5135,0;2.8597,-1.5223,0;1.9845,-3.0206,0;3.4925,3.457,0;1.0176,3.4696,0;1.9948,-1.0102,0;;.0051,.9999,0;.9999,-.0051,0;1.9794,-4.0205,0;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;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;.6857,-2.7671,0;3.2859,-2.7803,0;.6922,-1.2625,0;3.2947,-1.2758,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;2.4794,-4.0231,0;1.4794,-4.018,0;1.9769,-4.5205,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;
Duplicates	CHEMBL110126_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110126_p7.sdf