CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12226 (9974)

Formula C₂₂H₃₀O₄

MW 358.48

InChIKey ORQFDHFZSMXRLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 4.7784

PSA 36.92

MR 105.898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.46846

PM7_Total_Energy_ev -4287.22291

PM7_Electronic_Energy_ev -36123.51849

PM7_Dipole_Debye 2.58555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 394.51

PM7_COSMO_Volue_cubic_ang 472.01

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.0005

PM7_Electronigativity_ev 4.0005

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 1.9150413126720114

OPENEYE_Name 4-[(2~{R},3~{S})-4-(3,4-dimethoxyphenyl)-2,3-dimethyl-butyl]-1,2-dimethoxy-benzene

SMILES c1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc(c(c1)OC)OC)C)C

InChI 1/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3

InChI_3D 1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16+

AuxInfo 1/0/N:13,14,15,16,17,18,1,2,3,4,19,20,5,6,21,22,7,8,9,10,11,12,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;s7;s8;s13s19;s14s20s21;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;6.0615,-1.5113,0;-.8675,.4975,0;6.929,-2.0088,0;.8675,1.5027,0;5.194,-3.014,0;.8675,.4975,0;5.194,-2.0088,0;-.8675,1.5027,0;6.929,-3.014,0;0,2.0104,0;6.0615,-3.5217,0;2.0968,-1.3703,0;3.9647,-.141,0;-2.3886,3.3732,0;8.661,-3.0089,0;.866,3.5104,0;6.9275,-5.0217,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;-2.3856,2.3732,0;7.7965,-3.5114,0;0,3.0104,0;6.0615,-4.5217,0;0,-.5,0;6.0615,-1.0113,0;-1.3001,.2469,0;7.3616,-1.7581,0;1.3012,1.7514,0;4.7602,-3.2627,0;2.5295,-1.6209,0;1.8462,-1.803,0;1.6642,-1.1197,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.4098,-2.5766,0;8.9123,-3.4411,0;9.0933,-2.7576,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.1775,-4.5887,0;6.6775,-5.4547,0;7.3605,-5.2717,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;3.2128,-1.4389,0;

Duplicates DB12226

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12226.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12226.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12226.sdf

Formula	C₂₂H₃₀O₄
MW	358.48
InChIKey	ORQFDHFZSMXRLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	4.7784
PSA	36.92
MR	105.898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.46846
PM7_Total_Energy_ev	-4287.22291
PM7_Electronic_Energy_ev	-36123.51849
PM7_Dipole_Debye	2.58555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	394.51
PM7_COSMO_Volue_cubic_ang	472.01
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.0005
PM7_Electronigativity_ev	4.0005
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	1.9150413126720114
OPENEYE_Name	4-[(2~{R},3~{S})-4-(3,4-dimethoxyphenyl)-2,3-dimethyl-butyl]-1,2-dimethoxy-benzene
SMILES	c1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc(c(c1)OC)OC)C)C
InChI	1/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3
InChI_3D	1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16+
AuxInfo	1/0/N:13,14,15,16,17,18,1,2,3,4,19,20,5,6,21,22,7,8,9,10,11,12,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;s7;s8;s13s19;s14s20s21;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;6.0615,-1.5113,0;-.8675,.4975,0;6.929,-2.0088,0;.8675,1.5027,0;5.194,-3.014,0;.8675,.4975,0;5.194,-2.0088,0;-.8675,1.5027,0;6.929,-3.014,0;0,2.0104,0;6.0615,-3.5217,0;2.0968,-1.3703,0;3.9647,-.141,0;-2.3886,3.3732,0;8.661,-3.0089,0;.866,3.5104,0;6.9275,-5.0217,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;-2.3856,2.3732,0;7.7965,-3.5114,0;0,3.0104,0;6.0615,-4.5217,0;0,-.5,0;6.0615,-1.0113,0;-1.3001,.2469,0;7.3616,-1.7581,0;1.3012,1.7514,0;4.7602,-3.2627,0;2.5295,-1.6209,0;1.8462,-1.803,0;1.6642,-1.1197,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.4098,-2.5766,0;8.9123,-3.4411,0;9.0933,-2.7576,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.1775,-4.5887,0;6.6775,-5.4547,0;7.3605,-5.2717,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;3.2128,-1.4389,0;
Duplicates	DB12226
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12226.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12226.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12226.sdf