CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105580_s0_p7 (5782)

Formula C₂₀H₂₇ClNO₂

MW 348.89

InChIKey NBVUSYYQRXPQSV-QUHGETNUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 3.7054

PSA 46.1

MR 102.048

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.68567

PM7_Total_Energy_ev -3858.24216

PM7_Electronic_Energy_ev -30750.47961

PM7_Dipole_Debye 30.91202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.892

PM7_LUMO_Energy_ev -3.442

PM7_COSMO_Area_square_ang 390.28

PM7_COSMO_Volue_cubic_ang 446.48

PM7_Electron_Affinity_ev 3.442

PM7_Ionization_Energy_ev 10.892

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -7.167

PM7_Electronigativity_ev 7.167

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 6.894750201342282

OPENEYE_Name [(1~{S})-2-[4-[3-(4-chlorophenyl)propyl]-2,5-dimethoxy-phenyl]-1-methyl-ethyl]ammonium

SMILES c1cc(ccc1CCCc2cc(c(cc2OC)CC(C)[NH3+])OC)Cl

Canonical_SMILES COc1cc(C[C@@H]([NH3+])C)c(cc1CCCc1ccc(cc1)Cl)OC

InChI 1/C20H26ClNO2/c1-14(22)11-17-13-19(23-2)16(12-20(17)24-3)6-4-5-15-7-9-18(21)10-8-15/h7-10,12-14H,4-6,11,22H2,1-3H3/p+1/fC20H27ClNO2/h22H/q+1

InChI_3D 1S/C20H26ClNO2/c1-14(22)11-17-13-19(23-2)16(12-20(17)24-3)6-4-5-15-7-9-18(21)10-8-15/h7-10,12-14H,4-6,11,22H2,1-3H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:13,14,15,19,16,17,1,2,3,4,18,5,6,20,7,8,9,12,10,11,24,21,22,23/E:(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;d6s8;s5d9;s3d4;;;;s7;s8;s9;s16s17;s13s18;s20;s10s14;s11s15;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8698,-4.5039,0;-.8697,-5.5013,0;;0,-4,0;.0001,-6.0052,0;-.8653,-4.5013,0;.8743,-5.509,0;0,2.0104,0;-.0131,-9.0051,0;-2.3781,-2.6241,0;2.3871,-7.3862,0;0,-1,0;0,-3,0;-.0043,-7.0051,0;0,-2,0;-.0087,-8.0051,0;-1.0087,-8.0007,0;-2.3796,-3.6241,0;2.3885,-6.3862,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3024,-4.2532,0;-1.3034,-5.75,0;.4869,-9.0073,0;-.5131,-9.0029,0;-.0153,-9.5051,0;-1.8781,-2.6248,0;-2.8781,-2.6233,0;-2.3774,-2.1241,0;1.8871,-7.3855,0;2.8871,-7.3869,0;2.3864,-7.8862,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.4957,-7.0073,0;-.5043,-7.0029,0;.5,-2,0;-.5,-2,0;.4913,-8.0073,0;-1.0109,-8.5007,0;-1.0065,-7.5007,0;-1.5087,-7.9985,0;

Duplicates CHEMBL105580_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p7.sdf

Formula	C₂₀H₂₇ClNO₂
MW	348.89
InChIKey	NBVUSYYQRXPQSV-QUHGETNUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	3.7054
PSA	46.1
MR	102.048
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.68567
PM7_Total_Energy_ev	-3858.24216
PM7_Electronic_Energy_ev	-30750.47961
PM7_Dipole_Debye	30.91202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.892
PM7_LUMO_Energy_ev	-3.442
PM7_COSMO_Area_square_ang	390.28
PM7_COSMO_Volue_cubic_ang	446.48
PM7_Electron_Affinity_ev	3.442
PM7_Ionization_Energy_ev	10.892
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-7.167
PM7_Electronigativity_ev	7.167
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	6.894750201342282
OPENEYE_Name	[(1~{S})-2-[4-[3-(4-chlorophenyl)propyl]-2,5-dimethoxy-phenyl]-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1CCCc2cc(c(cc2OC)CC(C)[NH3+])OC)Cl
Canonical_SMILES	COc1cc(C[C@@H]([NH3+])C)c(cc1CCCc1ccc(cc1)Cl)OC
InChI	1/C20H26ClNO2/c1-14(22)11-17-13-19(23-2)16(12-20(17)24-3)6-4-5-15-7-9-18(21)10-8-15/h7-10,12-14H,4-6,11,22H2,1-3H3/p+1/fC20H27ClNO2/h22H/q+1
InChI_3D	1S/C20H26ClNO2/c1-14(22)11-17-13-19(23-2)16(12-20(17)24-3)6-4-5-15-7-9-18(21)10-8-15/h7-10,12-14H,4-6,11,22H2,1-3H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:13,14,15,19,16,17,1,2,3,4,18,5,6,20,7,8,9,12,10,11,24,21,22,23/E:(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;d6s8;s5d9;s3d4;;;;s7;s8;s9;s16s17;s13s18;s20;s10s14;s11s15;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8698,-4.5039,0;-.8697,-5.5013,0;;0,-4,0;.0001,-6.0052,0;-.8653,-4.5013,0;.8743,-5.509,0;0,2.0104,0;-.0131,-9.0051,0;-2.3781,-2.6241,0;2.3871,-7.3862,0;0,-1,0;0,-3,0;-.0043,-7.0051,0;0,-2,0;-.0087,-8.0051,0;-1.0087,-8.0007,0;-2.3796,-3.6241,0;2.3885,-6.3862,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3024,-4.2532,0;-1.3034,-5.75,0;.4869,-9.0073,0;-.5131,-9.0029,0;-.0153,-9.5051,0;-1.8781,-2.6248,0;-2.8781,-2.6233,0;-2.3774,-2.1241,0;1.8871,-7.3855,0;2.8871,-7.3869,0;2.3864,-7.8862,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.4957,-7.0073,0;-.5043,-7.0029,0;.5,-2,0;-.5,-2,0;.4913,-8.0073,0;-1.0109,-8.5007,0;-1.0065,-7.5007,0;-1.5087,-7.9985,0;
Duplicates	CHEMBL105580_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p7.sdf