CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108900_s0_p7 (9525)

Formula C₂₁H₂₆ClF₂N₂

MW 379.9

InChIKey MIVIAMQRVRLGHV-SBNQOKTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

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 6.04

logP 4.8449

PSA 30.88

MR 107.939

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.66638

PM7_Total_Energy_ev -4493.47131

PM7_Electronic_Energy_ev -37606.53245

PM7_Dipole_Debye 18.00332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.363

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 367.58

PM7_COSMO_Volue_cubic_ang 470.02

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 12.363

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -8.205

PM7_Electronigativity_ev 8.205

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 8.095481601731601

OPENEYE_Name [(~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methyl]ammonium

SMILES c1cc(cc(c1)Cl)C(C2CCN2C(c3cc(cc(c3)F)F)CCCC)[NH3+]

Canonical_SMILES CCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1cc(F)cc(c1)F

InChI 1/C21H25ClF2N2/c1-2-3-7-19(15-11-17(23)13-18(24)12-15)26-9-8-20(26)21(25)14-5-4-6-16(22)10-14/h4-6,10-13,19-21H,2-3,7-9,25H2,1H3/p+1/fC21H26ClF2N2/h25H/q+1

InChI_3D 1S/C21H25ClF2N2/c1-2-3-7-19(15-11-17(23)13-18(24)12-15)26-9-8-20(26)21(25)14-5-4-6-16(22)10-14/h4-6,10-13,19-21H,2-3,7-9,25H2,1H3/p+1/t19-,20+,21-/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,19,13,14,6,4,5,7,8,9,12,10,11,21,15,20,26,24,25,23,22/E:(11,12)(17,18)(23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+FFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d6;d4s5;s4d7;d5s7;d3s6;;s13;s13;;s16;s17;s18;s8s15;s9s19;s14s15s21;s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;/rC:2.853,-3.2659,0;2.8537,-2.2659,0;1.9806,-3.7653,0;2.7069,3.897,0;3.9294,2.6657,0;1.1186,-2.2596,0;4.3846,4.3399,0;1.991,-1.7602,0;2.9594,2.9294,0;3.4146,4.6036,0;4.6469,3.3696,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.0983,4.5411,0;-.3948,3.8304,0;.3087,3.1197,0;1.0122,2.409,0;1.9999,-.0102,0;1.7157,1.6983,0;1.005,.9948,0;2.9999,-.0153,0;3.1579,5.5701,0;5.6119,3.1073,0;.2412,-3.7615,0;3.2854,-3.5168,0;3.2876,-2.0174,0;1.9803,-4.2653,0;2.2245,4.0282,0;4.0556,2.1819,0;.6873,-2.0067,0;4.7384,4.6932,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.7429,4.8929,0;-1.4536,4.1894,0;-1.45,4.8965,0;-.7501,3.4787,0;-.0394,4.1821,0;-.0466,2.768,0;.6641,3.4714,0;.6569,2.0572,0;1.3676,2.7607,0;2.0024,.4898,0;2.0674,1.3429,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;

Duplicates CHEMBL108900_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108900_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108900_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108900_s0_p7.sdf

Formula	C₂₁H₂₆ClF₂N₂
MW	379.9
InChIKey	MIVIAMQRVRLGHV-SBNQOKTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
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	6.04
logP	4.8449
PSA	30.88
MR	107.939
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.66638
PM7_Total_Energy_ev	-4493.47131
PM7_Electronic_Energy_ev	-37606.53245
PM7_Dipole_Debye	18.00332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.363
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	367.58
PM7_COSMO_Volue_cubic_ang	470.02
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	12.363
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-8.205
PM7_Electronigativity_ev	8.205
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	8.095481601731601
OPENEYE_Name	[(~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(C2CCN2C(c3cc(cc(c3)F)F)CCCC)[NH3+]
Canonical_SMILES	CCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1cc(F)cc(c1)F
InChI	1/C21H25ClF2N2/c1-2-3-7-19(15-11-17(23)13-18(24)12-15)26-9-8-20(26)21(25)14-5-4-6-16(22)10-14/h4-6,10-13,19-21H,2-3,7-9,25H2,1H3/p+1/fC21H26ClF2N2/h25H/q+1
InChI_3D	1S/C21H25ClF2N2/c1-2-3-7-19(15-11-17(23)13-18(24)12-15)26-9-8-20(26)21(25)14-5-4-6-16(22)10-14/h4-6,10-13,19-21H,2-3,7-9,25H2,1H3/p+1/t19-,20+,21-/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,19,13,14,6,4,5,7,8,9,12,10,11,21,15,20,26,24,25,23,22/E:(11,12)(17,18)(23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+FFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d6;d4s5;s4d7;d5s7;d3s6;;s13;s13;;s16;s17;s18;s8s15;s9s19;s14s15s21;s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;/rC:2.853,-3.2659,0;2.8537,-2.2659,0;1.9806,-3.7653,0;2.7069,3.897,0;3.9294,2.6657,0;1.1186,-2.2596,0;4.3846,4.3399,0;1.991,-1.7602,0;2.9594,2.9294,0;3.4146,4.6036,0;4.6469,3.3696,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.0983,4.5411,0;-.3948,3.8304,0;.3087,3.1197,0;1.0122,2.409,0;1.9999,-.0102,0;1.7157,1.6983,0;1.005,.9948,0;2.9999,-.0153,0;3.1579,5.5701,0;5.6119,3.1073,0;.2412,-3.7615,0;3.2854,-3.5168,0;3.2876,-2.0174,0;1.9803,-4.2653,0;2.2245,4.0282,0;4.0556,2.1819,0;.6873,-2.0067,0;4.7384,4.6932,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.7429,4.8929,0;-1.4536,4.1894,0;-1.45,4.8965,0;-.7501,3.4787,0;-.0394,4.1821,0;-.0466,2.768,0;.6641,3.4714,0;.6569,2.0572,0;1.3676,2.7607,0;2.0024,.4898,0;2.0674,1.3429,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;
Duplicates	CHEMBL108900_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108900_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108900_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108900_s0_p7.sdf