CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11262 (9082)

Formula C₄₁H₅₀N₆O₂

MW 658.89

InChIKey FQUNFJULCYSSOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.37

logP 9.584

PSA 101.88

MR 201.263

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.98161

PM7_Total_Energy_ev -7415.38877

PM7_Electronic_Energy_ev -95074.85154

PM7_Dipole_Debye 1.80894

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 598.42

PM7_COSMO_Volue_cubic_ang 856.18

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 3.4834968720570427

OPENEYE_Name 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1,1,3,3-tetramethylbutyl)phenyl]methyl]-4-(1,1,3,3-tetramethylbutyl)phenol

SMILES c1ccc2c(c1)nn(n2)c3cc(cc(c3O)Cc4cc(cc(c4O)n5nc6ccccc6n5)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C

Canonical_SMILES Oc1c(cc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C)Cc1cc(cc(c1O)n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C

InChI 1/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3

InChI_3D 1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3

AuxInfo 1/0/N:29,30,31,32,33,34,25,26,27,28,1,2,3,4,5,6,7,8,35,9,10,11,12,36,37,15,16,13,14,17,18,19,20,21,22,23,24,40,41,38,39,42,43,44,45,46,47,48,49/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31,32,33)(34,35)(36,37)(38,39)(40,41)(42,43,44,45)(46,47)(48,49)/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;;d9s11;d10s12;s9;s10;s5;s6s17;s7;s8s19;d11;d12;d15s21;d16s22;;;;;;;;;;;s15s16;;;s13s25s26s36;s14s27s28s37;s29s30s31s36;s32s33s34s37;d17;d18;d19;d20;s21s42s43;s22s44s45;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s48;s49;/rC:;0,-1.0058,0;12.5922,-4.4591,0;12.5922,-3.4533,0;.868,.5079,0;.868,-1.5037,0;11.7242,-4.967,0;11.7242,-2.9554,0;6.2909,-.4945,0;6.3013,-3.9646,0;4.7858,.3685,0;7.8064,-4.8276,0;5.7858,.3686,0;6.8064,-4.8277,0;5.791,-1.3665,0;6.8013,-3.0926,0;1.736,0,0;1.736,-1.0071,0;10.8562,-4.4591,0;10.8562,-3.452,0;4.2858,-.5035,0;8.3064,-3.9556,0;4.7859,-1.3755,0;7.8064,-3.0836,0;7.1507,.7387,0;5.4157,1.7335,0;5.4415,-5.1978,0;7.1765,-6.1926,0;7.7754,3.8387,0;6.4105,3.4686,0;8.1455,2.4738,0;4.8168,-8.2978,0;6.1818,-7.9277,0;4.4467,-6.9329,0;6.2961,-2.2295,0;6.7806,2.1037,0;5.8116,-6.5627,0;6.2832,1.2361,0;6.309,-5.6952,0;7.278,2.9712,0;5.3142,-7.4303,0;2.6938,.311,0;2.6938,-1.3184,0;9.8984,-4.7701,0;9.8984,-3.1407,0;3.2858,-.5036,0;9.3064,-3.9555,0;4.2885,-2.243,0;8.3038,-2.2161,0;-.4337,.2487,0;-.4327,-1.2564,0;13.026,-4.7078,0;13.0249,-3.2027,0;.868,1.0079,0;.8677,-2.0037,0;11.7242,-5.467,0;11.7245,-2.4554,0;6.7909,-.4922,0;5.8013,-3.9668,0;4.5351,.8011,0;8.0571,-5.2602,0;6.902,.305,0;7.3994,1.1725,0;7.5845,.49,0;5.6644,2.1673,0;5.167,1.2998,0;4.9819,1.9822,0;5.6902,-4.7641,0;5.1928,-5.6316,0;5.0077,-4.9491,0;6.9279,-6.6264,0;7.6103,-6.4413,0;7.4252,-5.7589,0;8.2091,3.59,0;7.3416,4.0874,0;8.0241,4.2725,0;6.6592,3.9023,0;6.1618,3.0348,0;5.9767,3.7173,0;7.8968,2.04,0;8.3942,2.9076,0;8.5793,2.2251,0;4.3831,-8.0491,0;5.2506,-8.5465,0;4.5682,-8.7316,0;5.9331,-8.3614,0;6.4305,-7.4939,0;6.6155,-8.1764,0;4.6954,-6.4991,0;4.198,-7.3666,0;4.0129,-6.6842,0;5.8646,-2.4821,0;6.7276,-1.977,0;7.2144,1.855,0;6.3468,2.3524,0;5.3779,-6.3141,0;6.2454,-6.8114,0;4.5398,-2.6753,0;8.0525,-1.7838,0;

Duplicates DB11262

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11262.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11262.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11262.sdf

Formula	C₄₁H₅₀N₆O₂
MW	658.89
InChIKey	FQUNFJULCYSSOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.37
logP	9.584
PSA	101.88
MR	201.263
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.98161
PM7_Total_Energy_ev	-7415.38877
PM7_Electronic_Energy_ev	-95074.85154
PM7_Dipole_Debye	1.80894
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	598.42
PM7_COSMO_Volue_cubic_ang	856.18
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	3.4834968720570427
OPENEYE_Name	2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1,1,3,3-tetramethylbutyl)phenyl]methyl]-4-(1,1,3,3-tetramethylbutyl)phenol
SMILES	c1ccc2c(c1)nn(n2)c3cc(cc(c3O)Cc4cc(cc(c4O)n5nc6ccccc6n5)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C
Canonical_SMILES	Oc1c(cc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C)Cc1cc(cc(c1O)n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C
InChI	1/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3
InChI_3D	1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3
AuxInfo	1/0/N:29,30,31,32,33,34,25,26,27,28,1,2,3,4,5,6,7,8,35,9,10,11,12,36,37,15,16,13,14,17,18,19,20,21,22,23,24,40,41,38,39,42,43,44,45,46,47,48,49/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31,32,33)(34,35)(36,37)(38,39)(40,41)(42,43,44,45)(46,47)(48,49)/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;;d9s11;d10s12;s9;s10;s5;s6s17;s7;s8s19;d11;d12;d15s21;d16s22;;;;;;;;;;;s15s16;;;s13s25s26s36;s14s27s28s37;s29s30s31s36;s32s33s34s37;d17;d18;d19;d20;s21s42s43;s22s44s45;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s48;s49;/rC:;0,-1.0058,0;12.5922,-4.4591,0;12.5922,-3.4533,0;.868,.5079,0;.868,-1.5037,0;11.7242,-4.967,0;11.7242,-2.9554,0;6.2909,-.4945,0;6.3013,-3.9646,0;4.7858,.3685,0;7.8064,-4.8276,0;5.7858,.3686,0;6.8064,-4.8277,0;5.791,-1.3665,0;6.8013,-3.0926,0;1.736,0,0;1.736,-1.0071,0;10.8562,-4.4591,0;10.8562,-3.452,0;4.2858,-.5035,0;8.3064,-3.9556,0;4.7859,-1.3755,0;7.8064,-3.0836,0;7.1507,.7387,0;5.4157,1.7335,0;5.4415,-5.1978,0;7.1765,-6.1926,0;7.7754,3.8387,0;6.4105,3.4686,0;8.1455,2.4738,0;4.8168,-8.2978,0;6.1818,-7.9277,0;4.4467,-6.9329,0;6.2961,-2.2295,0;6.7806,2.1037,0;5.8116,-6.5627,0;6.2832,1.2361,0;6.309,-5.6952,0;7.278,2.9712,0;5.3142,-7.4303,0;2.6938,.311,0;2.6938,-1.3184,0;9.8984,-4.7701,0;9.8984,-3.1407,0;3.2858,-.5036,0;9.3064,-3.9555,0;4.2885,-2.243,0;8.3038,-2.2161,0;-.4337,.2487,0;-.4327,-1.2564,0;13.026,-4.7078,0;13.0249,-3.2027,0;.868,1.0079,0;.8677,-2.0037,0;11.7242,-5.467,0;11.7245,-2.4554,0;6.7909,-.4922,0;5.8013,-3.9668,0;4.5351,.8011,0;8.0571,-5.2602,0;6.902,.305,0;7.3994,1.1725,0;7.5845,.49,0;5.6644,2.1673,0;5.167,1.2998,0;4.9819,1.9822,0;5.6902,-4.7641,0;5.1928,-5.6316,0;5.0077,-4.9491,0;6.9279,-6.6264,0;7.6103,-6.4413,0;7.4252,-5.7589,0;8.2091,3.59,0;7.3416,4.0874,0;8.0241,4.2725,0;6.6592,3.9023,0;6.1618,3.0348,0;5.9767,3.7173,0;7.8968,2.04,0;8.3942,2.9076,0;8.5793,2.2251,0;4.3831,-8.0491,0;5.2506,-8.5465,0;4.5682,-8.7316,0;5.9331,-8.3614,0;6.4305,-7.4939,0;6.6155,-8.1764,0;4.6954,-6.4991,0;4.198,-7.3666,0;4.0129,-6.6842,0;5.8646,-2.4821,0;6.7276,-1.977,0;7.2144,1.855,0;6.3468,2.3524,0;5.3779,-6.3141,0;6.2454,-6.8114,0;4.5398,-2.6753,0;8.0525,-1.7838,0;
Duplicates	DB11262
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11262.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11262.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11262.sdf