CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04785_t1 (5117)

Formula C₃₂H₄₄N₂O₉

MW 600.71

InChIKey IJIBELSSBNLTGO-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.8

logP 3.9945

PSA 152.01

MR 158.97

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.27533

PM7_Total_Energy_ev -7552.76691

PM7_Electronic_Energy_ev -78443.35452

PM7_Dipole_Debye 14.68664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 576.15

PM7_COSMO_Volue_cubic_ang 735.42

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.4783631836061413

OPENEYE_Name (2~{S})-2-[4-[(2~{E},4~{E},6~{R})-6-[(1~{R},3~{R},4~{S},5~{R},8~{R})-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methyl-hepta-2,4-dienoyl]-3,5-dihydroxy-1-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]pyrrol-2-yl]-~{N}-methyl-propanamide

SMILES C1=CC2(CO2)C3(OC1C(C(O3)C(C=C(C=CC(=O)c4c(c(n(c4O)C5CCC(C(O5)C)O)C(C(=O)NC)C)O)C)C)C)C

Canonical_SMILES CNC(=O)[C@H](c1n([C@@H]2CC[C@@H]([C@@H](O2)C)O)c(c(c1O)C(=O)/C=C/C(=C/[C@H]([C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)C=C[C@@]12OC1)C)/C)O)C

InChI 1/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,28,35,37,39H,10-11,15H2,1-7H3,(H,33,38)/f/h33H

InChI_3D 1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,28,35,37,39H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+/t17-,18+,19+,20+,21+,23-,24+,28-,31-,32-/m1/s1

AuxInfo 1/1/N:24,28,25,29,26,27,30,7,6,12,13,1,2,8,14,10,31,17,32,20,18,9,15,21,3,16,4,19,11,5,23,22,34,33,43,42,35,37,36,38,40,39,41/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;;s3s6;s7w8;;;s12;;s1;d4;s15;s12;s17;s18;s13;s2s14;s22;s10;s17;s20;s23;;;;s8s19s28;s11s16s29;s5s16s21;s11s30;s4;s5;d11;s14s22;s15s23;s20s21;s19s23;d9;s18;s1;s2;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s34;s35;s36;s43;/rC:-3.1574,-5.83,0;-4.0556,-5.3904,0;;1.0015,0,0;-.3065,.9518,0;-.6249,-2.3285,0;.3694,-2.4343,0;.1861,-4.1567,0;-1.0305,-1.4144,0;.775,-3.3484,0;3.2163,1.5672,0;-1.1344,3.8803,0;-.4912,3.1146,0;-4.6821,-3.563,0;-2.3276,-5.2719,0;1.3133,.9518,0;-1.922,-6.186,0;-.7984,4.8222,0;-1.008,-5.7804,0;.1909,5.0002,0;.4981,3.2926,0;-4.124,-4.3928,0;-3.2942,-3.8347,0;1.7694,-3.4543,0;-1.5165,-7.1,0;1.6999,5.8864,0;-2.7054,-3.0264,0;.9972,-5.9848,0;2.5725,.308,0;2.6834,3.2152,0;.5917,-5.0707,0;2.2648,1.2595,0;.5008,1.5426,0;3.4256,2.545,0;2.0284,-1.417,0;-1.2577,1.2604,0;3.9585,.897,0;-5.1217,-4.4612,0;-2.396,-4.2742,0;.8442,4.2363,0;-3.988,-3.1144,0;-2.0249,-1.3086,0;-.8062,6.5721,0;-3.1231,-6.3288,0;-4.4705,-5.6695,0;-.9194,-2.7326,0;.6639,-2.0302,0;-.3111,-4.1037,0;-1.5686,4.1283,0;-1.4549,3.4964,0;-.9238,2.8639,0;-.319,2.6452,0;-4.322,-3.2162,0;-5.0862,-3.2686,0;-1.8423,-5.1516,0;-2.3791,-6.3887,0;-1.2913,4.9063,0;-1.2107,-5.3234,0;.0173,5.4691,0;.9905,3.2056,0;1.7164,-3.9514,0;1.8223,-2.9571,0;2.2666,-3.5072,0;-1.9735,-7.3028,0;-1.0595,-6.8973,0;-1.3137,-7.5571,0;1.9531,5.4553,0;1.4467,6.3176,0;2.131,6.1396,0;-2.3013,-3.3209,0;-3.1095,-2.732,0;-2.411,-2.6223,0;.5402,-6.1876,0;1.4542,-5.7821,0;1.2,-6.4419,0;2.0967,.1542,0;2.7263,-.1677,0;3.0482,.4618,0;3.0184,3.5863,0;2.3483,2.8441,0;2.3123,3.5503,0;1.0487,-4.868,0;2.1109,1.7352,0;3.9013,2.6989,0;2.5257,-1.3654,0;-1.6291,.9257,0;-1.2404,6.8202,0;

Duplicates DB04785_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t1.sdf

Formula	C₃₂H₄₄N₂O₉
MW	600.71
InChIKey	IJIBELSSBNLTGO-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.8
logP	3.9945
PSA	152.01
MR	158.97
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.27533
PM7_Total_Energy_ev	-7552.76691
PM7_Electronic_Energy_ev	-78443.35452
PM7_Dipole_Debye	14.68664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	576.15
PM7_COSMO_Volue_cubic_ang	735.42
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.4783631836061413
OPENEYE_Name	(2~{S})-2-[4-[(2~{E},4~{E},6~{R})-6-[(1~{R},3~{R},4~{S},5~{R},8~{R})-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methyl-hepta-2,4-dienoyl]-3,5-dihydroxy-1-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]pyrrol-2-yl]-~{N}-methyl-propanamide
SMILES	C1=CC2(CO2)C3(OC1C(C(O3)C(C=C(C=CC(=O)c4c(c(n(c4O)C5CCC(C(O5)C)O)C(C(=O)NC)C)O)C)C)C)C
Canonical_SMILES	CNC(=O)[C@H](c1n([C@@H]2CC[C@@H]([C@@H](O2)C)O)c(c(c1O)C(=O)/C=C/C(=C/[C@H]([C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)C=C[C@@]12OC1)C)/C)O)C
InChI	1/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,28,35,37,39H,10-11,15H2,1-7H3,(H,33,38)/f/h33H
InChI_3D	1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,28,35,37,39H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+/t17-,18+,19+,20+,21+,23-,24+,28-,31-,32-/m1/s1
AuxInfo	1/1/N:24,28,25,29,26,27,30,7,6,12,13,1,2,8,14,10,31,17,32,20,18,9,15,21,3,16,4,19,11,5,23,22,34,33,43,42,35,37,36,38,40,39,41/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;;s3s6;s7w8;;;s12;;s1;d4;s15;s12;s17;s18;s13;s2s14;s22;s10;s17;s20;s23;;;;s8s19s28;s11s16s29;s5s16s21;s11s30;s4;s5;d11;s14s22;s15s23;s20s21;s19s23;d9;s18;s1;s2;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s34;s35;s36;s43;/rC:-3.1574,-5.83,0;-4.0556,-5.3904,0;;1.0015,0,0;-.3065,.9518,0;-.6249,-2.3285,0;.3694,-2.4343,0;.1861,-4.1567,0;-1.0305,-1.4144,0;.775,-3.3484,0;3.2163,1.5672,0;-1.1344,3.8803,0;-.4912,3.1146,0;-4.6821,-3.563,0;-2.3276,-5.2719,0;1.3133,.9518,0;-1.922,-6.186,0;-.7984,4.8222,0;-1.008,-5.7804,0;.1909,5.0002,0;.4981,3.2926,0;-4.124,-4.3928,0;-3.2942,-3.8347,0;1.7694,-3.4543,0;-1.5165,-7.1,0;1.6999,5.8864,0;-2.7054,-3.0264,0;.9972,-5.9848,0;2.5725,.308,0;2.6834,3.2152,0;.5917,-5.0707,0;2.2648,1.2595,0;.5008,1.5426,0;3.4256,2.545,0;2.0284,-1.417,0;-1.2577,1.2604,0;3.9585,.897,0;-5.1217,-4.4612,0;-2.396,-4.2742,0;.8442,4.2363,0;-3.988,-3.1144,0;-2.0249,-1.3086,0;-.8062,6.5721,0;-3.1231,-6.3288,0;-4.4705,-5.6695,0;-.9194,-2.7326,0;.6639,-2.0302,0;-.3111,-4.1037,0;-1.5686,4.1283,0;-1.4549,3.4964,0;-.9238,2.8639,0;-.319,2.6452,0;-4.322,-3.2162,0;-5.0862,-3.2686,0;-1.8423,-5.1516,0;-2.3791,-6.3887,0;-1.2913,4.9063,0;-1.2107,-5.3234,0;.0173,5.4691,0;.9905,3.2056,0;1.7164,-3.9514,0;1.8223,-2.9571,0;2.2666,-3.5072,0;-1.9735,-7.3028,0;-1.0595,-6.8973,0;-1.3137,-7.5571,0;1.9531,5.4553,0;1.4467,6.3176,0;2.131,6.1396,0;-2.3013,-3.3209,0;-3.1095,-2.732,0;-2.411,-2.6223,0;.5402,-6.1876,0;1.4542,-5.7821,0;1.2,-6.4419,0;2.0967,.1542,0;2.7263,-.1677,0;3.0482,.4618,0;3.0184,3.5863,0;2.3483,2.8441,0;2.3123,3.5503,0;1.0487,-4.868,0;2.1109,1.7352,0;3.9013,2.6989,0;2.5257,-1.3654,0;-1.6291,.9257,0;-1.2404,6.8202,0;
Duplicates	DB04785_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t1.sdf