CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105580_s0_p0 (5781)

Formula C₂₀H₂₆ClNO₂

MW 347.88

InChIKey NBVUSYYQRXPQSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.1225

PSA 44.48

MR 100.79

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.22381

PM7_Total_Energy_ev -3851.07561

PM7_Electronic_Energy_ev -30381.07592

PM7_Dipole_Debye 0.9585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 387.28

PM7_COSMO_Volue_cubic_ang 443.82

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 2.1632271986970686

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

SMILES c1cc(ccc1CCCc2cc(c(cc2OC)CC(C)N)OC)Cl

Canonical_SMILES COc1cc(C[C@@H](N)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

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/t14-/m0/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.0087,-8.0007,0;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;.0131,-9.0051,0;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;1.0109,-8.5007,0;1.0065,-7.5007,0;1.5087,-7.9985,0;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;-.4188,-9.257,0;.4472,-9.2532,0;

Duplicates CHEMBL105580_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p0.sdf

Formula	C₂₀H₂₆ClNO₂
MW	347.88
InChIKey	NBVUSYYQRXPQSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.1225
PSA	44.48
MR	100.79
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.22381
PM7_Total_Energy_ev	-3851.07561
PM7_Electronic_Energy_ev	-30381.07592
PM7_Dipole_Debye	0.9585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	387.28
PM7_COSMO_Volue_cubic_ang	443.82
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	2.1632271986970686
OPENEYE_Name	(2~{S})-1-[4-[3-(4-chlorophenyl)propyl]-2,5-dimethoxy-phenyl]propan-2-amine
SMILES	c1cc(ccc1CCCc2cc(c(cc2OC)CC(C)N)OC)Cl
Canonical_SMILES	COc1cc(C[C@@H](N)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
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/t14-/m0/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.0087,-8.0007,0;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;.0131,-9.0051,0;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;1.0109,-8.5007,0;1.0065,-7.5007,0;1.5087,-7.9985,0;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;-.4188,-9.257,0;.4472,-9.2532,0;
Duplicates	CHEMBL105580_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105580_s0_p0.sdf