CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110138_p7 (10935)

Formula C₂₅H₂₈ClN₂

MW 391.96

InChIKey ZJCWLLGZOSPFGL-WOTAODLANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

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 6.17

logP 5.0416

PSA 30.88

MR 123.214

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.17347

PM7_Total_Energy_ev -4080.15197

PM7_Electronic_Energy_ev -38224.23567

PM7_Dipole_Debye 17.34357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.134

PM7_LUMO_Energy_ev -3.91

PM7_COSMO_Area_square_ang 394.61

PM7_COSMO_Volue_cubic_ang 505.07

PM7_Electron_Affinity_ev 3.91

PM7_Ionization_Energy_ev 11.134

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -7.522

PM7_Electronigativity_ev 7.522

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 7.832292912513843

OPENEYE_Name [(~{R})-[(1~{S},2~{S})-1-(bis-p-tolylmethyl)azetidin-2-yl]-(3-chlorophenyl)methyl]ammonium

SMILES c1cc(cc(c1)Cl)C(C2CCN2C(c3ccc(cc3)C)c4ccc(cc4)C)[NH3+]

Canonical_SMILES Cc1ccc(cc1)C(N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1ccc(cc1)C

InChI 1/C25H27ClN2/c1-17-6-10-19(11-7-17)25(20-12-8-18(2)9-13-20)28-15-14-23(28)24(27)21-4-3-5-22(26)16-21/h3-13,16,23-25H,14-15,27H2,1-2H3/p+1/fC25H28ClN2/h27H/q+1

InChI_3D 1S/C25H27ClN2/c1-17-6-10-19(11-7-17)25(20-12-8-18(2)9-13-20)28-15-14-23(28)24(27)21-4-3-5-22(26)16-21/h3-13,16,23-25H,14-15,27H2,1-2H3/p+1/t23-,24+/m0/s1

AuxInfo 1/1/N:22,23,1,2,11,3,4,5,6,7,8,9,10,19,20,12,13,14,15,16,17,18,21,25,24,28,27,26/E:(1,2)(6,7,8,9)(10,11,12,13)(17,18)(19,20)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s3d4;s5d6;s7d8;s9d10;s2d12;d11s12;;s19;s19;s13;s14;s15s16;s17s21;s20s21s24;s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s27;s27;s27;/rC:2.853,-3.2659,0;2.8537,-2.2659,0;.5698,5.1551,0;-.6632,3.9346,0;5.178,3.9048,0;3.9574,5.1379,0;1.277,4.4407,0;.0439,3.2202,0;4.4636,3.1976,0;3.243,4.4307,0;1.9806,-3.7653,0;1.1186,-2.2596,0;-.3967,4.8984,0;4.9213,4.8713,0;1.0176,3.4696,0;3.4925,3.457,0;1.991,-1.7602,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.1002,5.6091,0;5.632,5.5748,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;.2412,-3.7615,0;3.2854,-3.5168,0;3.2876,-2.0174,0;.701,5.6376,0;-1.147,3.8083,0;5.6605,3.7736,0;3.8312,5.6217,0;1.7602,4.5691,0;-.0894,2.7383,0;4.5919,2.7144,0;2.7611,4.564,0;1.9803,-4.2653,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-1.4555,5.2574,0;-.7448,5.9609,0;-1.4519,5.9645,0;5.9837,5.2195,0;5.2802,5.9302,0;5.9873,5.9266,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;

Duplicates CHEMBL110138_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110138_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110138_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110138_p7.sdf

Formula	C₂₅H₂₈ClN₂
MW	391.96
InChIKey	ZJCWLLGZOSPFGL-WOTAODLANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
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	6.17
logP	5.0416
PSA	30.88
MR	123.214
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.17347
PM7_Total_Energy_ev	-4080.15197
PM7_Electronic_Energy_ev	-38224.23567
PM7_Dipole_Debye	17.34357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.134
PM7_LUMO_Energy_ev	-3.91
PM7_COSMO_Area_square_ang	394.61
PM7_COSMO_Volue_cubic_ang	505.07
PM7_Electron_Affinity_ev	3.91
PM7_Ionization_Energy_ev	11.134
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-7.522
PM7_Electronigativity_ev	7.522
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	7.832292912513843
OPENEYE_Name	[(~{R})-[(1~{S},2~{S})-1-(bis-p-tolylmethyl)azetidin-2-yl]-(3-chlorophenyl)methyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(C2CCN2C(c3ccc(cc3)C)c4ccc(cc4)C)[NH3+]
Canonical_SMILES	Cc1ccc(cc1)C(N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1ccc(cc1)C
InChI	1/C25H27ClN2/c1-17-6-10-19(11-7-17)25(20-12-8-18(2)9-13-20)28-15-14-23(28)24(27)21-4-3-5-22(26)16-21/h3-13,16,23-25H,14-15,27H2,1-2H3/p+1/fC25H28ClN2/h27H/q+1
InChI_3D	1S/C25H27ClN2/c1-17-6-10-19(11-7-17)25(20-12-8-18(2)9-13-20)28-15-14-23(28)24(27)21-4-3-5-22(26)16-21/h3-13,16,23-25H,14-15,27H2,1-2H3/p+1/t23-,24+/m0/s1
AuxInfo	1/1/N:22,23,1,2,11,3,4,5,6,7,8,9,10,19,20,12,13,14,15,16,17,18,21,25,24,28,27,26/E:(1,2)(6,7,8,9)(10,11,12,13)(17,18)(19,20)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s3d4;s5d6;s7d8;s9d10;s2d12;d11s12;;s19;s19;s13;s14;s15s16;s17s21;s20s21s24;s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s27;s27;s27;/rC:2.853,-3.2659,0;2.8537,-2.2659,0;.5698,5.1551,0;-.6632,3.9346,0;5.178,3.9048,0;3.9574,5.1379,0;1.277,4.4407,0;.0439,3.2202,0;4.4636,3.1976,0;3.243,4.4307,0;1.9806,-3.7653,0;1.1186,-2.2596,0;-.3967,4.8984,0;4.9213,4.8713,0;1.0176,3.4696,0;3.4925,3.457,0;1.991,-1.7602,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.1002,5.6091,0;5.632,5.5748,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;.2412,-3.7615,0;3.2854,-3.5168,0;3.2876,-2.0174,0;.701,5.6376,0;-1.147,3.8083,0;5.6605,3.7736,0;3.8312,5.6217,0;1.7602,4.5691,0;-.0894,2.7383,0;4.5919,2.7144,0;2.7611,4.564,0;1.9803,-4.2653,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-1.4555,5.2574,0;-.7448,5.9609,0;-1.4519,5.9645,0;5.9837,5.2195,0;5.2802,5.9302,0;5.9873,5.9266,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;
Duplicates	CHEMBL110138_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110138_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110138_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110138_p7.sdf