CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101045_s0_p7 (1108)

Formula C₂₂H₃₁N₂O₆

MW 419.5

InChIKey CAZXYSDJORQGKT-YEFAZGFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.197

PSA 85.06

MR 121.953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.88589

PM7_Total_Energy_ev -5256.46782

PM7_Electronic_Energy_ev -46533.26126

PM7_Dipole_Debye 6.88384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.146

PM7_LUMO_Energy_ev -3.484

PM7_COSMO_Area_square_ang 427.28

PM7_COSMO_Volue_cubic_ang 516.68

PM7_Electron_Affinity_ev 3.484

PM7_Ionization_Energy_ev 11.146

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -7.315

PM7_Electronigativity_ev 7.315

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 6.983715087444532

OPENEYE_Name 2-[4-[(2~{S})-2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]piperazin-4-ium-1-yl]phenol

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CC(COc3cc(c(c(c3)OC)OC)OC)O)O

Canonical_SMILES COc1cc(OC[C@H](C[NH+]2CCN(CC2)c2ccccc2O)O)cc(c1OC)OC

InChI 1/C22H30N2O6/c1-27-20-12-17(13-21(28-2)22(20)29-3)30-15-16(25)14-23-8-10-24(11-9-23)18-6-4-5-7-19(18)26/h4-7,12-13,16,25-26H,8-11,14-15H2,1-3H3/p+1/fC22H31N2O6/h23H/q+1

InChI_3D 1S/C22H30N2O6/c1-27-20-12-17(13-21(28-2)22(20)29-3)30-15-16(25)14-23-8-10-24(11-9-23)18-6-4-5-7-19(18)26/h4-7,12-13,16,25-26H,8-11,14-15H2,1-3H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,15,16,13,14,5,6,20,21,22,9,7,8,10,11,12,24,23,26,25,27,28,29,30/E:(1,2)(8,9)(10,11)(12,13)(20,21)(27,28)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s13;s14;;;;;;s20s21;s7s13s14;s15s16s20;s8;s22;s10s17;s11s18;s12s19;s9s21;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;s21;s21;s22;s25;s26;s24;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.0159,6.2751,0;-.3844,5.6849,0;.8674,-1.4976,0;-.0046,-1.9976,0;-1.3694,5.5122,0;-1.674,7.2204,0;-.0425,6.6301,0;-.6855,7.4026,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.3044,7.8048,0;1.2855,7.7421,0;-.9895,9.1078,0;.2231,2.2774,0;-1.0654,3.807,0;-.4211,3.0422,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-1.1859,2.3979,0;-2.3205,7.9833,0;.9425,6.8027,0;-.3453,8.343,0;-1.7096,4.5718,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.508,6.1866,0;-.0629,5.302,0;-.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;-3.2152,7.3128,0;-3.3936,8.2968,0;-3.7964,7.7156,0;.8158,7.9136,0;1.7552,7.5706,0;1.457,8.2118,0;-.6071,9.4299,0;-1.3719,8.7857,0;-1.3117,9.4902,0;.6055,2.5995,0;-.1593,1.9553,0;-1.4478,3.4849,0;-.683,4.1291,0;-.0387,3.3643,0;-1.3043,-1.7514,0;-1.0982,1.9057,0;1.1895,1.895,0;

Duplicates CHEMBL101045_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p7.sdf

Formula	C₂₂H₃₁N₂O₆
MW	419.5
InChIKey	CAZXYSDJORQGKT-YEFAZGFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.197
PSA	85.06
MR	121.953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.88589
PM7_Total_Energy_ev	-5256.46782
PM7_Electronic_Energy_ev	-46533.26126
PM7_Dipole_Debye	6.88384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.146
PM7_LUMO_Energy_ev	-3.484
PM7_COSMO_Area_square_ang	427.28
PM7_COSMO_Volue_cubic_ang	516.68
PM7_Electron_Affinity_ev	3.484
PM7_Ionization_Energy_ev	11.146
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-7.315
PM7_Electronigativity_ev	7.315
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	6.983715087444532
OPENEYE_Name	2-[4-[(2~{S})-2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]piperazin-4-ium-1-yl]phenol
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CC(COc3cc(c(c(c3)OC)OC)OC)O)O
Canonical_SMILES	COc1cc(OC[C@H](C[NH+]2CCN(CC2)c2ccccc2O)O)cc(c1OC)OC
InChI	1/C22H30N2O6/c1-27-20-12-17(13-21(28-2)22(20)29-3)30-15-16(25)14-23-8-10-24(11-9-23)18-6-4-5-7-19(18)26/h4-7,12-13,16,25-26H,8-11,14-15H2,1-3H3/p+1/fC22H31N2O6/h23H/q+1
InChI_3D	1S/C22H30N2O6/c1-27-20-12-17(13-21(28-2)22(20)29-3)30-15-16(25)14-23-8-10-24(11-9-23)18-6-4-5-7-19(18)26/h4-7,12-13,16,25-26H,8-11,14-15H2,1-3H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,15,16,13,14,5,6,20,21,22,9,7,8,10,11,12,24,23,26,25,27,28,29,30/E:(1,2)(8,9)(10,11)(12,13)(20,21)(27,28)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s13;s14;;;;;;s20s21;s7s13s14;s15s16s20;s8;s22;s10s17;s11s18;s12s19;s9s21;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;s21;s21;s22;s25;s26;s24;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.0159,6.2751,0;-.3844,5.6849,0;.8674,-1.4976,0;-.0046,-1.9976,0;-1.3694,5.5122,0;-1.674,7.2204,0;-.0425,6.6301,0;-.6855,7.4026,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.3044,7.8048,0;1.2855,7.7421,0;-.9895,9.1078,0;.2231,2.2774,0;-1.0654,3.807,0;-.4211,3.0422,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-1.1859,2.3979,0;-2.3205,7.9833,0;.9425,6.8027,0;-.3453,8.343,0;-1.7096,4.5718,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.508,6.1866,0;-.0629,5.302,0;-.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;-3.2152,7.3128,0;-3.3936,8.2968,0;-3.7964,7.7156,0;.8158,7.9136,0;1.7552,7.5706,0;1.457,8.2118,0;-.6071,9.4299,0;-1.3719,8.7857,0;-1.3117,9.4902,0;.6055,2.5995,0;-.1593,1.9553,0;-1.4478,3.4849,0;-.683,4.1291,0;-.0387,3.3643,0;-1.3043,-1.7514,0;-1.0982,1.9057,0;1.1895,1.895,0;
Duplicates	CHEMBL101045_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p7.sdf