CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14727 (11992)

Formula C₃₃H₄₄N₄O₁₀

MW 656.73

InChIKey MJNIWUJSIGSWKK-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.53

logP 3.7288

PSA 185.84

MR 174.399

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.79693

PM7_Total_Energy_ev -8347.06676

PM7_Electronic_Energy_ev -99170.66244

PM7_Dipole_Debye 9.57481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 598.42

PM7_COSMO_Volue_cubic_ang 801.24

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -5.492

PM7_Electronigativity_ev 5.492

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 4.075954594594594

OPENEYE_Name [(2~{R},3~{S},4~{S})-2,3,4-tri(butanoyloxy)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)pentyl] butanoate

SMILES c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2CC(C(C(COC(=O)CCC)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC)C)C

Canonical_SMILES CCCC(=O)OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC

InChI 1/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/f/h36H

InChI_3D 1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1

AuxInfo 1/1/N:17,18,19,20,15,16,25,26,27,28,21,22,23,24,1,2,29,30,3,4,5,6,31,32,11,12,13,14,7,33,8,9,10,34,35,36,37,40,41,42,43,38,39,44,45,46,47/F:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;;;;;s3;s4;;;;;s11;s12;s13;s14;s17s21;s18s22;s19s23;s20s24;;;s29;s30;s31s32;s5d7;d8s10;s9s10;s6s8s29;d9;d10;d11;d12;d13;d14;s11s30;s12s31;s13s32;s14s33;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s36;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-1.7529,-7.75,0;-4.1138,-2.3817,0;-1.1173,-6.1166,0;-1.1147,-3.3846,0;.8659,1.5075,0;.8655,-.5009,0;-1.7557,-10.75,0;-5.1157,-4.3808,0;1.8827,-6.1195,0;1.8853,-3.3874,0;-1.7538,-8.75,0;-5.1138,-2.3808,0;-.1173,-6.1176,0;-.1147,-3.3855,0;-1.7548,-9.75,0;-5.1147,-3.3808,0;.8827,-6.1186,0;.8853,-3.3865,0;-2.6137,-2.2492,0;-2.6175,-6.2492,0;-2.6146,-3.2492,0;-2.6165,-5.2492,0;-2.6156,-4.2492,0;-2.6146,1.512,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-.8864,-7.2508,0;-3.613,-1.5162,0;-1.6182,-6.9822,0;-1.6139,-2.5181,0;-2.6184,-7.2492,0;-3.6146,-3.2482,0;-1.6165,-5.2501,0;-1.6156,-4.2501,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-2.2557,-10.7495,0;-1.2557,-10.7505,0;-1.7562,-11.25,0;-5.6157,-4.3803,0;-4.6157,-4.3813,0;-5.1162,-4.8808,0;1.8822,-6.6195,0;1.8831,-5.6195,0;2.3827,-6.12,0;1.8857,-2.8874,0;1.8848,-3.8874,0;2.3853,-3.3879,0;-2.2538,-8.7495,0;-1.2538,-8.7505,0;-5.6138,-2.3803,0;-5.1133,-1.8808,0;-.1178,-6.6176,0;-.1169,-5.6176,0;-.1143,-2.8855,0;-.1152,-3.8855,0;-1.2548,-9.7505,0;-2.2548,-9.7495,0;-4.6147,-3.3813,0;-5.6147,-3.3803,0;.8831,-5.6186,0;.8822,-6.6186,0;.8848,-3.8865,0;.8857,-2.8865,0;-3.1137,-2.2487,0;-2.1137,-2.2497,0;-2.1175,-6.2497,0;-3.1175,-6.2487,0;-2.1146,-3.2497,0;-3.1165,-5.2487,0;-3.1156,-4.2487,0;-5.6495,1.254,0;

Duplicates DB14727

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14727.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14727.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14727.sdf

Formula	C₃₃H₄₄N₄O₁₀
MW	656.73
InChIKey	MJNIWUJSIGSWKK-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.53
logP	3.7288
PSA	185.84
MR	174.399
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.79693
PM7_Total_Energy_ev	-8347.06676
PM7_Electronic_Energy_ev	-99170.66244
PM7_Dipole_Debye	9.57481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	598.42
PM7_COSMO_Volue_cubic_ang	801.24
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-5.492
PM7_Electronigativity_ev	5.492
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	4.075954594594594
OPENEYE_Name	[(2~{R},3~{S},4~{S})-2,3,4-tri(butanoyloxy)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)pentyl] butanoate
SMILES	c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2CC(C(C(COC(=O)CCC)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC)C)C
Canonical_SMILES	CCCC(=O)OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC
InChI	1/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/f/h36H
InChI_3D	1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1
AuxInfo	1/1/N:17,18,19,20,15,16,25,26,27,28,21,22,23,24,1,2,29,30,3,4,5,6,31,32,11,12,13,14,7,33,8,9,10,34,35,36,37,40,41,42,43,38,39,44,45,46,47/F:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;;;;;s3;s4;;;;;s11;s12;s13;s14;s17s21;s18s22;s19s23;s20s24;;;s29;s30;s31s32;s5d7;d8s10;s9s10;s6s8s29;d9;d10;d11;d12;d13;d14;s11s30;s12s31;s13s32;s14s33;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s36;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-1.7529,-7.75,0;-4.1138,-2.3817,0;-1.1173,-6.1166,0;-1.1147,-3.3846,0;.8659,1.5075,0;.8655,-.5009,0;-1.7557,-10.75,0;-5.1157,-4.3808,0;1.8827,-6.1195,0;1.8853,-3.3874,0;-1.7538,-8.75,0;-5.1138,-2.3808,0;-.1173,-6.1176,0;-.1147,-3.3855,0;-1.7548,-9.75,0;-5.1147,-3.3808,0;.8827,-6.1186,0;.8853,-3.3865,0;-2.6137,-2.2492,0;-2.6175,-6.2492,0;-2.6146,-3.2492,0;-2.6165,-5.2492,0;-2.6156,-4.2492,0;-2.6146,1.512,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-.8864,-7.2508,0;-3.613,-1.5162,0;-1.6182,-6.9822,0;-1.6139,-2.5181,0;-2.6184,-7.2492,0;-3.6146,-3.2482,0;-1.6165,-5.2501,0;-1.6156,-4.2501,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-2.2557,-10.7495,0;-1.2557,-10.7505,0;-1.7562,-11.25,0;-5.6157,-4.3803,0;-4.6157,-4.3813,0;-5.1162,-4.8808,0;1.8822,-6.6195,0;1.8831,-5.6195,0;2.3827,-6.12,0;1.8857,-2.8874,0;1.8848,-3.8874,0;2.3853,-3.3879,0;-2.2538,-8.7495,0;-1.2538,-8.7505,0;-5.6138,-2.3803,0;-5.1133,-1.8808,0;-.1178,-6.6176,0;-.1169,-5.6176,0;-.1143,-2.8855,0;-.1152,-3.8855,0;-1.2548,-9.7505,0;-2.2548,-9.7495,0;-4.6147,-3.3813,0;-5.6147,-3.3803,0;.8831,-5.6186,0;.8822,-6.6186,0;.8848,-3.8865,0;.8857,-2.8865,0;-3.1137,-2.2487,0;-2.1137,-2.2497,0;-2.1175,-6.2497,0;-3.1175,-6.2487,0;-2.1146,-3.2497,0;-3.1165,-5.2487,0;-3.1156,-4.2487,0;-5.6495,1.254,0;
Duplicates	DB14727
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14727.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14727.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14727.sdf