CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11206_s0 (9068)

Formula C₃₈H₄₉N₃O₅

MW 627.82

InChIKey XVAMCHGMPYWHNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.23

logP 9.4828

PSA 106.82

MR 186.955

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.05656

PM7_Total_Energy_ev -7363.57667

PM7_Electronic_Energy_ev -74886.84735

PM7_Dipole_Debye 2.79243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 700.56

PM7_COSMO_Volue_cubic_ang 805.69

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.7210834327645865

OPENEYE_Name 5-[(2~{R})-2-ethylhexoxy]-2-[4-[4-[(2~{R})-2-ethylhexoxy]-2-hydroxy-phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol

SMILES c1cc(ccc1c2nc(nc(n2)c3ccc(cc3O)OCC(CC)CCCC)c4ccc(cc4O)OCC(CC)CCCC)OC

Canonical_SMILES CCCC[C@H](COc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1)OC)c1ccc(cc1O)OC[C@@H](CCCC)CC)CC

InChI 1/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3

InChI_3D 1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3/t26-,27-/m1/s1

AuxInfo 1/0/N:22,23,24,25,26,27,28,29,30,31,32,33,34,1,2,5,6,7,8,3,4,9,10,35,36,37,38,11,14,15,16,12,13,17,18,19,20,21,39,40,41,42,43,44,45,46/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(30,31)(32,33)(34,35)(37,38)(39,40)(42,43)(45,46)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3;s4;s5d6;s7d9;s8d10;s9d12;s10d13;s11;s12;s13;;;;;;s22;s23;s24;s25;s27;s28;s31;s32;;;s29s33s35;s30s34s36;d19s20;s19d21;d20s21;s17;s18;s14s26;s15s35;s16s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s42;s43;/rC:-.8675,1.4975,0;-1.7306,-.0076,0;1.7395,-3.0027,0;3.47,-.0103,0;-1.7396,1.9975,0;-2.6026,.4924,0;1.7396,-4.0028,0;4.3376,.4871,0;.0044,-4.0078,0;3.4788,1.9949,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.6115,1.4975,0;.8764,-4.5078,0;4.3464,1.4871,0;-.0045,-3.0027,0;2.6025,1.5026,0;;.8675,-1.5027,0;1.735,0,0;-4.3021,-8.5307,0;5.2602,7.9806,0;-1.8544,-4.7878,0;7.2307,3.966,0;-3.482,2.9949,0;-3.4382,-8.0269,0;5.2528,6.9806,0;-1.3506,-5.6516,0;6.2308,3.9733,0;-2.5744,-7.5231,0;5.2455,5.9806,0;-1.7106,-7.0192,0;5.2381,4.9807,0;.017,-6.0116,0;5.2234,2.9807,0;-.8468,-6.5154,0;5.2308,3.9807,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.872,-2.5053,0;1.7394,2.0077,0;-3.479,1.9949,0;.8808,-5.5078,0;5.2161,1.9807,0;-.4349,1.7481,0;-1.7284,-.5076,0;2.1721,-2.7521,0;3.4678,-.5103,0;-1.7396,2.4975,0;-3.0341,.2398,0;2.1733,-4.2515,0;4.7691,.2346,0;-.4271,-4.2604,0;3.4833,2.4948,0;-4.554,-8.0988,0;-4.0501,-8.9626,0;-4.734,-8.7826,0;5.7602,7.9769,0;4.7602,7.9843,0;5.2639,8.4806,0;-1.4225,-4.5359,0;-2.2863,-5.0397,0;-2.1063,-4.3559,0;7.227,3.466,0;7.2344,4.466,0;7.7307,3.9623,0;-2.982,2.9964,0;-3.982,2.9935,0;-3.4834,3.4949,0;-3.1863,-8.4588,0;-3.6901,-7.595,0;4.7528,6.9843,0;5.7528,6.9769,0;-1.7825,-5.9035,0;-.9187,-5.3997,0;6.2344,4.4733,0;6.2271,3.4734,0;-2.3225,-7.955,0;-2.8263,-7.0911,0;4.7455,5.9843,0;5.7455,5.977,0;-1.4587,-7.4512,0;-1.9625,-6.5873,0;4.7381,4.9843,0;5.7381,4.977,0;.2689,-6.4435,0;-.2349,-5.5797,0;5.7234,2.977,0;4.7234,2.9844,0;-.5949,-6.9473,0;4.7308,3.9844,0;-.8734,-2.0053,0;1.305,1.7602,0;

Duplicates DB11206_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11206_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11206_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11206_s0.sdf

Formula	C₃₈H₄₉N₃O₅
MW	627.82
InChIKey	XVAMCHGMPYWHNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.23
logP	9.4828
PSA	106.82
MR	186.955
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.05656
PM7_Total_Energy_ev	-7363.57667
PM7_Electronic_Energy_ev	-74886.84735
PM7_Dipole_Debye	2.79243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	700.56
PM7_COSMO_Volue_cubic_ang	805.69
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.7210834327645865
OPENEYE_Name	5-[(2~{R})-2-ethylhexoxy]-2-[4-[4-[(2~{R})-2-ethylhexoxy]-2-hydroxy-phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
SMILES	c1cc(ccc1c2nc(nc(n2)c3ccc(cc3O)OCC(CC)CCCC)c4ccc(cc4O)OCC(CC)CCCC)OC
Canonical_SMILES	CCCC[C@H](COc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1)OC)c1ccc(cc1O)OC[C@@H](CCCC)CC)CC
InChI	1/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3
InChI_3D	1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3/t26-,27-/m1/s1
AuxInfo	1/0/N:22,23,24,25,26,27,28,29,30,31,32,33,34,1,2,5,6,7,8,3,4,9,10,35,36,37,38,11,14,15,16,12,13,17,18,19,20,21,39,40,41,42,43,44,45,46/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(30,31)(32,33)(34,35)(37,38)(39,40)(42,43)(45,46)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3;s4;s5d6;s7d9;s8d10;s9d12;s10d13;s11;s12;s13;;;;;;s22;s23;s24;s25;s27;s28;s31;s32;;;s29s33s35;s30s34s36;d19s20;s19d21;d20s21;s17;s18;s14s26;s15s35;s16s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s42;s43;/rC:-.8675,1.4975,0;-1.7306,-.0076,0;1.7395,-3.0027,0;3.47,-.0103,0;-1.7396,1.9975,0;-2.6026,.4924,0;1.7396,-4.0028,0;4.3376,.4871,0;.0044,-4.0078,0;3.4788,1.9949,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.6115,1.4975,0;.8764,-4.5078,0;4.3464,1.4871,0;-.0045,-3.0027,0;2.6025,1.5026,0;;.8675,-1.5027,0;1.735,0,0;-4.3021,-8.5307,0;5.2602,7.9806,0;-1.8544,-4.7878,0;7.2307,3.966,0;-3.482,2.9949,0;-3.4382,-8.0269,0;5.2528,6.9806,0;-1.3506,-5.6516,0;6.2308,3.9733,0;-2.5744,-7.5231,0;5.2455,5.9806,0;-1.7106,-7.0192,0;5.2381,4.9807,0;.017,-6.0116,0;5.2234,2.9807,0;-.8468,-6.5154,0;5.2308,3.9807,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.872,-2.5053,0;1.7394,2.0077,0;-3.479,1.9949,0;.8808,-5.5078,0;5.2161,1.9807,0;-.4349,1.7481,0;-1.7284,-.5076,0;2.1721,-2.7521,0;3.4678,-.5103,0;-1.7396,2.4975,0;-3.0341,.2398,0;2.1733,-4.2515,0;4.7691,.2346,0;-.4271,-4.2604,0;3.4833,2.4948,0;-4.554,-8.0988,0;-4.0501,-8.9626,0;-4.734,-8.7826,0;5.7602,7.9769,0;4.7602,7.9843,0;5.2639,8.4806,0;-1.4225,-4.5359,0;-2.2863,-5.0397,0;-2.1063,-4.3559,0;7.227,3.466,0;7.2344,4.466,0;7.7307,3.9623,0;-2.982,2.9964,0;-3.982,2.9935,0;-3.4834,3.4949,0;-3.1863,-8.4588,0;-3.6901,-7.595,0;4.7528,6.9843,0;5.7528,6.9769,0;-1.7825,-5.9035,0;-.9187,-5.3997,0;6.2344,4.4733,0;6.2271,3.4734,0;-2.3225,-7.955,0;-2.8263,-7.0911,0;4.7455,5.9843,0;5.7455,5.977,0;-1.4587,-7.4512,0;-1.9625,-6.5873,0;4.7381,4.9843,0;5.7381,4.977,0;.2689,-6.4435,0;-.2349,-5.5797,0;5.7234,2.977,0;4.7234,2.9844,0;-.5949,-6.9473,0;4.7308,3.9844,0;-.8734,-2.0053,0;1.305,1.7602,0;
Duplicates	DB11206_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11206_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11206_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11206_s0.sdf