CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13648 (11423)

Formula C₄₄H₅₀N₄O₂

MW 666.9

InChIKey MUQUYTSLDVKIOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 100

Number_Heavy_Atoms 50

Number_Rings 11

Number_Bonds 110

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 2.95

logP 5.5232

PSA 46.94

MR 215.924

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 408.90659

PM7_Total_Energy_ev -7396.79438

PM7_Electronic_Energy_ev -99372.25511

PM7_Dipole_Debye 8.23857

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.375

PM7_LUMO_Energy_ev -4.999

PM7_COSMO_Area_square_ang 593.69

PM7_COSMO_Volue_cubic_ang 831.51

PM7_Electron_Affinity_ev 4.999

PM7_Ionization_Energy_ev 12.375

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -8.687

PM7_Electronigativity_ev 8.687

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 10.231015319956615

OPENEYE_Name (2~{E})-2-[(1~{S},9~{Z},11~{S},13~{S},14~{R},17~{S},25~{Z},27~{S},30~{R},33~{S},35~{S},36~{S},38~{E})-14,30-diallyl-38-(2-hydroxyethylidene)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.2^{11,14}.1^{1,26}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{8,35}.0^{24,36}]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol

SMILES c1ccc2c(c1)C34CC[N+]5(C3CC(C6=CN7c8ccccc8C91C7C(=CN2C46)C2C(=CCO)C[N+](C9C2)(CC1)CC=C)C(=CCO)C5)CC=C

Canonical_SMILES C=CC[N@+]12CC[C@@]34[C@@H]2C[C@@H](/C(=CCO)/C1)C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N@+](C/C/1=C/CO)(CC5)CC=C

InChI 1/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2

InChI_3D 1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1

AuxInfo 1/0/N:19,20,23,24,1,2,3,4,5,6,7,8,22,21,27,28,43,44,31,32,42,41,30,29,14,13,26,25,18,17,34,33,16,15,9,10,11,12,37,38,36,35,39,40,45,46,47,48,50,49/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)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/CRV:47+1,48+1/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;w13;w14;;;;;w17;w18;d19;d20;s17;s18;;;;;s27;s28;s15s17s29;s16s18s30;s15;s16;s30;s29;s9s27s36s37;s10s28s35s38;s21;s22;s23;s24;s11s13s36;s12s14s35;s26s31s37s43;s25s32s38s44;s41;s42;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s41;s41;s42;s42;s43;s43;s44;s44;s49;s50;/rC:;2.1314,1.7523,0;-.5,-.866,0;1.3327,1.1505,0;1,0,0;3.0519,1.3616,0;0,-1.7321,0;1.4546,.1579,0;1.5,-.866,0;3.1738,.369,0;1,-1.7321,0;2.3751,-.2328,0;8.2779,-.0614,0;2.006,-1.8976,0;7.5119,-.7041,0;2.0235,-2.8975,0;6.7799,.8656,0;.1487,-2.7664,0;-.9138,2.3527,0;5.8636,4.2812,0;8.3659,1.6052,0;-1.067,-4.0252,0;-.0478,1.8527,0;5.0064,3.7662,0;5.9607,1.4392,0;-.2897,-1.8676,0;1.7588,-.3793,0;3.4779,.6526,0;5.7864,-.5532,0;.8203,-4.1434,0;.7612,-.3095,0;4.1339,1.4073,0;6.6927,-.1306,0;1.0622,-3.1731,0;7.4247,-1.7003,0;9.9169,-.9146,0;1.5396,-4.8381,0;5.6993,-1.5494,0;2.4781,-1.0739,0;3.9929,-.2046,0;8.4531,2.6014,0;-2.0373,-3.7833,0;-.0478,.8527,0;5.0239,2.7663,0;9.2741,-.1485,0;2.7007,-1.1783,0;-.0478,-.8973,0;5.0544,1.0166,0;8.5402,3.5976,0;-3.0076,-3.5414,0;-.25,.433,0;2.0705,2.2486,0;-1,-.866,0;.8725,1.3459,0;1.25,.433,0;3.4512,1.6625,0;-.25,-2.1651,0;1.0553,-.143,0;8.1276,.4155,0;1.5408,-1.7144,0;-.9138,2.8527,0;-1.3468,2.1027,0;5.8549,4.7811,0;6.3009,4.0388,0;8.7755,1.3184,0;-.9292,-4.5059,0;.3852,2.1027,0;4.5691,4.0086,0;5.674,1.8488,0;6.3143,1.7928,0;-.6574,-2.2065,0;-.7198,-1.6126,0;1.6492,.1086,0;2.1947,-.1343,0;3.0786,.3517,0;3.1369,1.0183,0;5.2883,-.5968,0;5.657,-.0702,0;.5407,-4.5579,0;.3635,-3.9401,0;.3637,-.0063,0;.9377,.1583,0;3.7244,1.6941,0;4.3763,1.8446,0;7.1459,.0807,0;1.4219,-3.5205,0;7.3038,-2.1855,0;9.8733,-1.4126,0;1.9336,-5.1459,0;5.708,-2.0493,0;7.955,2.645,0;8.9512,2.5578,0;-1.9163,-3.2982,0;-2.1582,-4.2685,0;.4522,.8527,0;-.5478,.8527,0;5.5238,2.7751,0;4.524,2.7576,0;8.1307,3.8844,0;-3.1454,-3.0608,0;

Duplicates DB13648

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13648.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13648.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13648.sdf

Formula	C₄₄H₅₀N₄O₂
MW	666.9
InChIKey	MUQUYTSLDVKIOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	100
Number_Heavy_Atoms	50
Number_Rings	11
Number_Bonds	110
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	2.95
logP	5.5232
PSA	46.94
MR	215.924
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	408.90659
PM7_Total_Energy_ev	-7396.79438
PM7_Electronic_Energy_ev	-99372.25511
PM7_Dipole_Debye	8.23857
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.375
PM7_LUMO_Energy_ev	-4.999
PM7_COSMO_Area_square_ang	593.69
PM7_COSMO_Volue_cubic_ang	831.51
PM7_Electron_Affinity_ev	4.999
PM7_Ionization_Energy_ev	12.375
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-8.687
PM7_Electronigativity_ev	8.687
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	10.231015319956615
OPENEYE_Name	(2~{E})-2-[(1~{S},9~{Z},11~{S},13~{S},14~{R},17~{S},25~{Z},27~{S},30~{R},33~{S},35~{S},36~{S},38~{E})-14,30-diallyl-38-(2-hydroxyethylidene)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.2^{11,14}.1^{1,26}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{8,35}.0^{24,36}]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
SMILES	c1ccc2c(c1)C34CC[N+]5(C3CC(C6=CN7c8ccccc8C91C7C(=CN2C46)C2C(=CCO)C[N+](C9C2)(CC1)CC=C)C(=CCO)C5)CC=C
Canonical_SMILES	C=CC[N@+]12CC[C@@]34[C@@H]2C[C@@H](/C(=CCO)/C1)C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N@+](C/C/1=C/CO)(CC5)CC=C
InChI	1/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2
InChI_3D	1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1
AuxInfo	1/0/N:19,20,23,24,1,2,3,4,5,6,7,8,22,21,27,28,43,44,31,32,42,41,30,29,14,13,26,25,18,17,34,33,16,15,9,10,11,12,37,38,36,35,39,40,45,46,47,48,50,49/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)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/CRV:47+1,48+1/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;w13;w14;;;;;w17;w18;d19;d20;s17;s18;;;;;s27;s28;s15s17s29;s16s18s30;s15;s16;s30;s29;s9s27s36s37;s10s28s35s38;s21;s22;s23;s24;s11s13s36;s12s14s35;s26s31s37s43;s25s32s38s44;s41;s42;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s41;s41;s42;s42;s43;s43;s44;s44;s49;s50;/rC:;2.1314,1.7523,0;-.5,-.866,0;1.3327,1.1505,0;1,0,0;3.0519,1.3616,0;0,-1.7321,0;1.4546,.1579,0;1.5,-.866,0;3.1738,.369,0;1,-1.7321,0;2.3751,-.2328,0;8.2779,-.0614,0;2.006,-1.8976,0;7.5119,-.7041,0;2.0235,-2.8975,0;6.7799,.8656,0;.1487,-2.7664,0;-.9138,2.3527,0;5.8636,4.2812,0;8.3659,1.6052,0;-1.067,-4.0252,0;-.0478,1.8527,0;5.0064,3.7662,0;5.9607,1.4392,0;-.2897,-1.8676,0;1.7588,-.3793,0;3.4779,.6526,0;5.7864,-.5532,0;.8203,-4.1434,0;.7612,-.3095,0;4.1339,1.4073,0;6.6927,-.1306,0;1.0622,-3.1731,0;7.4247,-1.7003,0;9.9169,-.9146,0;1.5396,-4.8381,0;5.6993,-1.5494,0;2.4781,-1.0739,0;3.9929,-.2046,0;8.4531,2.6014,0;-2.0373,-3.7833,0;-.0478,.8527,0;5.0239,2.7663,0;9.2741,-.1485,0;2.7007,-1.1783,0;-.0478,-.8973,0;5.0544,1.0166,0;8.5402,3.5976,0;-3.0076,-3.5414,0;-.25,.433,0;2.0705,2.2486,0;-1,-.866,0;.8725,1.3459,0;1.25,.433,0;3.4512,1.6625,0;-.25,-2.1651,0;1.0553,-.143,0;8.1276,.4155,0;1.5408,-1.7144,0;-.9138,2.8527,0;-1.3468,2.1027,0;5.8549,4.7811,0;6.3009,4.0388,0;8.7755,1.3184,0;-.9292,-4.5059,0;.3852,2.1027,0;4.5691,4.0086,0;5.674,1.8488,0;6.3143,1.7928,0;-.6574,-2.2065,0;-.7198,-1.6126,0;1.6492,.1086,0;2.1947,-.1343,0;3.0786,.3517,0;3.1369,1.0183,0;5.2883,-.5968,0;5.657,-.0702,0;.5407,-4.5579,0;.3635,-3.9401,0;.3637,-.0063,0;.9377,.1583,0;3.7244,1.6941,0;4.3763,1.8446,0;7.1459,.0807,0;1.4219,-3.5205,0;7.3038,-2.1855,0;9.8733,-1.4126,0;1.9336,-5.1459,0;5.708,-2.0493,0;7.955,2.645,0;8.9512,2.5578,0;-1.9163,-3.2982,0;-2.1582,-4.2685,0;.4522,.8527,0;-.5478,.8527,0;5.5238,2.7751,0;4.524,2.7576,0;8.1307,3.8844,0;-3.1454,-3.0608,0;
Duplicates	DB13648
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13648.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13648.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13648.sdf