CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108995_s0_p7 (9636)

Formula C₂₂H₃₀ClN₂

MW 357.95

InChIKey JQEVLYWMVMKITJ-ZTYBDCLWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

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 6.26

logP 4.9568

PSA 30.88

MR 112.83

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.29472

PM7_Total_Energy_ev -3739.25218

PM7_Electronic_Energy_ev -33026.74124

PM7_Dipole_Debye 4.4723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.525

PM7_LUMO_Energy_ev -3.816

PM7_COSMO_Area_square_ang 394.46

PM7_COSMO_Volue_cubic_ang 470.15

PM7_Electron_Affinity_ev 3.816

PM7_Ionization_Energy_ev 12.525

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -8.1705

PM7_Electronigativity_ev 8.1705

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 7.665296848088184

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

SMILES c1ccc(cc1)C(CCCCC)N2CCC2C(c3cccc(c3)Cl)[NH3+]

Canonical_SMILES CCCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1ccccc1

InChI 1/C22H29ClN2/c1-2-3-5-13-20(17-9-6-4-7-10-17)25-15-14-21(25)22(24)18-11-8-12-19(23)16-18/h4,6-12,16,20-22H,2-3,5,13-15,24H2,1H3/p+1/fC22H30ClN2/h24H/q+1

InChI_3D 1S/C22H29ClN2/c1-2-3-5-13-20(17-9-6-4-7-10-17)25-15-14-21(25)22(24)18-11-8-12-19(23)16-18/h4,6-12,16,20-22H,2-3,5,13-15,24H2,1H3/p+1/t20-,21+,22-/m1/s1

AuxInfo 1/1/N:16,17,18,1,19,2,3,4,5,6,7,8,20,13,14,9,10,11,12,22,15,21,25,24,23/E:(6,7)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s13;;s16;s17;s18;s19;s11s15;s10s20;s14s15s22;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;/rC:4.3882,4.3437,0;3.4244,4.6102,0;4.6449,3.3772,0;2.853,-3.2659,0;2.71,3.9031,0;3.9305,2.67,0;2.8537,-2.2659,0;1.9806,-3.7653,0;1.1186,-2.2596,0;2.9594,2.9294,0;1.991,-1.7602,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.8018,5.2518,0;-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;.2412,-3.7615,0;4.7436,4.6954,0;3.2981,5.094,0;5.1274,3.246,0;3.2854,-3.5168,0;2.2281,4.0364,0;4.0589,2.1868,0;3.2876,-2.0174,0;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;-2.1571,4.9001,0;-1.4464,5.6036,0;-2.1535,5.6072,0;-.7429,4.8929,0;-1.4536,4.1894,0;-.0394,4.1821,0;-.7501,3.4787,0;.6641,3.4714,0;-.0466,2.768,0;.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 CHEMBL108995_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p7.sdf

Formula	C₂₂H₃₀ClN₂
MW	357.95
InChIKey	JQEVLYWMVMKITJ-ZTYBDCLWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
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	6.26
logP	4.9568
PSA	30.88
MR	112.83
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.29472
PM7_Total_Energy_ev	-3739.25218
PM7_Electronic_Energy_ev	-33026.74124
PM7_Dipole_Debye	4.4723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.525
PM7_LUMO_Energy_ev	-3.816
PM7_COSMO_Area_square_ang	394.46
PM7_COSMO_Volue_cubic_ang	470.15
PM7_Electron_Affinity_ev	3.816
PM7_Ionization_Energy_ev	12.525
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-8.1705
PM7_Electronigativity_ev	8.1705
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	7.665296848088184
OPENEYE_Name	[(~{R})-(3-chlorophenyl)-[(1~{S},2~{S})-1-[(1~{R})-1-phenylhexyl]azetidin-2-yl]methyl]ammonium
SMILES	c1ccc(cc1)C(CCCCC)N2CCC2C(c3cccc(c3)Cl)[NH3+]
Canonical_SMILES	CCCCC[C@@H](N1CC[C@H]1[C@@H](c1cccc(c1)Cl)[NH3+])c1ccccc1
InChI	1/C22H29ClN2/c1-2-3-5-13-20(17-9-6-4-7-10-17)25-15-14-21(25)22(24)18-11-8-12-19(23)16-18/h4,6-12,16,20-22H,2-3,5,13-15,24H2,1H3/p+1/fC22H30ClN2/h24H/q+1
InChI_3D	1S/C22H29ClN2/c1-2-3-5-13-20(17-9-6-4-7-10-17)25-15-14-21(25)22(24)18-11-8-12-19(23)16-18/h4,6-12,16,20-22H,2-3,5,13-15,24H2,1H3/p+1/t20-,21+,22-/m1/s1
AuxInfo	1/1/N:16,17,18,1,19,2,3,4,5,6,7,8,20,13,14,9,10,11,12,22,15,21,25,24,23/E:(6,7)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s13;;s16;s17;s18;s19;s11s15;s10s20;s14s15s22;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;/rC:4.3882,4.3437,0;3.4244,4.6102,0;4.6449,3.3772,0;2.853,-3.2659,0;2.71,3.9031,0;3.9305,2.67,0;2.8537,-2.2659,0;1.9806,-3.7653,0;1.1186,-2.2596,0;2.9594,2.9294,0;1.991,-1.7602,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-1.8018,5.2518,0;-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;.2412,-3.7615,0;4.7436,4.6954,0;3.2981,5.094,0;5.1274,3.246,0;3.2854,-3.5168,0;2.2281,4.0364,0;4.0589,2.1868,0;3.2876,-2.0174,0;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;-2.1571,4.9001,0;-1.4464,5.6036,0;-2.1535,5.6072,0;-.7429,4.8929,0;-1.4536,4.1894,0;-.0394,4.1821,0;-.7501,3.4787,0;.6641,3.4714,0;-.0466,2.768,0;.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	CHEMBL108995_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108995_s0_p7.sdf