CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101284_s0_p0 (1366)

Formula C₂₃H₃₂N₂O₆

MW 432.52

InChIKey KSQCNASWXSCJTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.2858

PSA 72.86

MR 125.459

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.49677

PM7_Total_Energy_ev -5398.30061

PM7_Electronic_Energy_ev -46945.77541

PM7_Dipole_Debye 4.84982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 461.85

PM7_COSMO_Volue_cubic_ang 532.49

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -4.0035

PM7_Electronigativity_ev 4.0035

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 1.9169970398277718

OPENEYE_Name (2~{S})-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol

SMILES c1ccc(c(c1)N2CCN(CC2)CC(COc3cc(c(c(c3)OC)OC)OC)O)OC

Canonical_SMILES COc1cc(OC[C@H](CN2CCN(CC2)c2ccccc2OC)O)cc(c1OC)OC

InChI 1/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3

InChI_3D 1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3/t17-/m0/s1

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,15,16,13,14,5,6,21,22,23,9,7,8,10,11,12,25,24,26,27,28,29,30,31/E:(2,3)(9,10)(11,12)(13,14)(21,22)(28,29)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s13;s14;;;;;;;s21s22;s7s13s14;s15s16s21;s23;s8s17;s10s18;s11s19;s12s20;s9s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s26;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.7305,7.0126,0;2.598,5.5101,0;.8674,-1.4976,0;-.0046,-1.9976,0;1.7334,6.0126,0;2.6011,7.5152,0;3.4686,6.0127,0;3.4745,7.0178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;1.7306,9.0127,0;5.2006,6.0076,0;4.3405,8.5178,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,3.5126,0;-.8721,-1.5002,0;2.5981,8.5152,0;4.3331,5.5101,0;4.3405,7.5178,0;.8674,5.5126,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.2971,7.262,0;2.5973,5.0101,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.4819,8.5789,0;1.9793,9.4464,0;1.2969,9.2614,0;4.9519,6.4413,0;5.4493,5.5738,0;5.6343,6.2563,0;3.8405,8.5178,0;4.8405,8.5178,0;4.3405,9.0178,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;-.3826,3.0796,0;

Duplicates CHEMBL101284_s0_p0;CHEMBL545731_m2_s0_p0;CHEMBL3989561_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p0.sdf

Formula	C₂₃H₃₂N₂O₆
MW	432.52
InChIKey	KSQCNASWXSCJTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.2858
PSA	72.86
MR	125.459
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.49677
PM7_Total_Energy_ev	-5398.30061
PM7_Electronic_Energy_ev	-46945.77541
PM7_Dipole_Debye	4.84982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	461.85
PM7_COSMO_Volue_cubic_ang	532.49
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-4.0035
PM7_Electronigativity_ev	4.0035
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	1.9169970398277718
OPENEYE_Name	(2~{S})-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
SMILES	c1ccc(c(c1)N2CCN(CC2)CC(COc3cc(c(c(c3)OC)OC)OC)O)OC
Canonical_SMILES	COc1cc(OC[C@H](CN2CCN(CC2)c2ccccc2OC)O)cc(c1OC)OC
InChI	1/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3
InChI_3D	1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3/t17-/m0/s1
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,15,16,13,14,5,6,21,22,23,9,7,8,10,11,12,25,24,26,27,28,29,30,31/E:(2,3)(9,10)(11,12)(13,14)(21,22)(28,29)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s13;s14;;;;;;;s21s22;s7s13s14;s15s16s21;s23;s8s17;s10s18;s11s19;s12s20;s9s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s26;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.7305,7.0126,0;2.598,5.5101,0;.8674,-1.4976,0;-.0046,-1.9976,0;1.7334,6.0126,0;2.6011,7.5152,0;3.4686,6.0127,0;3.4745,7.0178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;1.7306,9.0127,0;5.2006,6.0076,0;4.3405,8.5178,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,3.5126,0;-.8721,-1.5002,0;2.5981,8.5152,0;4.3331,5.5101,0;4.3405,7.5178,0;.8674,5.5126,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.2971,7.262,0;2.5973,5.0101,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.4819,8.5789,0;1.9793,9.4464,0;1.2969,9.2614,0;4.9519,6.4413,0;5.4493,5.5738,0;5.6343,6.2563,0;3.8405,8.5178,0;4.8405,8.5178,0;4.3405,9.0178,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;-.3826,3.0796,0;
Duplicates	CHEMBL101284_s0_p0;CHEMBL545731_m2_s0_p0;CHEMBL3989561_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p0.sdf