CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04785_t0 (5116)

Formula C₃₂H₄₄N₂O₉

MW 600.71

InChIKey KVTPRMVXYZKLIG-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 10

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.18

logP 2.7889

PSA 147.16

MR 160.834

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.07219

PM7_Total_Energy_ev -7553.67294

PM7_Electronic_Energy_ev -79415.1328

PM7_Dipole_Debye 9.88952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 569.21

PM7_COSMO_Volue_cubic_ang 739.67

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.1804749718785152

OPENEYE_Name (2~{S})-2-[(2~{S},4~{E})-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]-1-hydroxy-4-methyl-hepta-2,4-dienylidene]-1-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,5-dioxo-pyrrolidin-2-yl]-~{N}-methyl-propanamide

SMILES C1=CC2(CO2)C3(OC1C(C(O3)C(C=C(C=CC(=C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C(=O)NC)C)O)C)C)C)C

Canonical_SMILES CNC(=O)[C@H]([C@H]1C(=O)/C(=C(/C=C/C(=C/[C@H]([C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)C=C[C@@]23OC2)C)/C)O)/C(=O)N1[C@@H]1CC[C@@H]([C@@H](O1)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/h8-9,12-14,17-21,23-24,26,28,35-36H,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/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,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;s3;;w6;;w3s6;s7w8;;;s12;;s1;s4;s15;s12;s17;s18;s13;s2s14;s22;s10;s17;s20;s23;;;;s8s19s28;s11s16s29;s5s16s21;s11s30;d4;d5;d11;s14s22;s15s23;s20s21;s19s23;s9;s18;s1;s2;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;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;s42;s43;/rC:-5.2013,1.4578,0;-6.031,.8997,0;;1.0015,0,0;-.3065,.9518,0;-1.5832,-.7024,0;-2.1721,-1.5107,0;-3.572,-.4907,0;-.5888,-.8082,0;-3.1665,-1.4048,0;2.6797,1.3164,0;-1.1344,3.8803,0;-.4912,3.1146,0;-7.9269,1.2708,0;-5.2697,2.4555,0;1.3133,.9518,0;-4.2753,2.3496,0;-.7984,4.8222,0;-4.3812,1.3553,0;.1909,5.0002,0;.4981,3.2926,0;-6.9293,1.3393,0;-6.9977,2.3369,0;-3.7553,-2.2131,0;-4.0901,4.0898,0;1.6999,5.8864,0;-7.7074,3.9366,0;-4.6722,-1.3793,0;2.3151,2.6828,0;4.4118,1.3145,0;-4.5664,-.3849,0;1.8142,1.8173,0;.5008,1.5426,0;3.5463,1.8154,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.6786,.3164,0;-7.3688,.4411,0;-6.1679,2.895,0;.8442,4.2363,0;-7.9683,2.0963,0;-.1833,-1.7223,0;-.8062,6.5721,0;-4.7522,1.238,0;-5.9968,.4009,0;-1.786,-.2454,0;-1.9693,-1.9677,0;-3.2776,-.0866,0;-1.5686,4.1283,0;-1.4549,3.4964,0;-.9238,2.8639,0;-.319,2.6452,0;-8.0472,1.7561,0;-8.384,1.0681,0;-5.1313,2.9359,0;1.7697,.7476,0;-3.7781,2.2967,0;-1.2913,4.9063,0;-3.884,1.3023,0;.0173,5.4691,0;.9905,3.2056,0;-4.1594,-1.9186,0;-3.3512,-2.5075,0;-4.0497,-2.6172,0;-3.5929,4.0369,0;-4.5873,4.1427,0;-4.0372,4.587,0;1.9531,5.4553,0;1.4467,6.3176,0;2.131,6.1396,0;-7.2504,4.1393,0;-8.1644,3.7338,0;-7.9102,4.3936,0;-5.1694,-1.3264,0;-4.175,-1.4322,0;-4.7251,-1.8765,0;1.8824,2.9332,0;2.7479,2.4323,0;2.5656,3.1155,0;4.6622,1.7473,0;4.1613,.8818,0;4.8445,1.0641,0;-5.0636,-.332,0;1.3815,2.0678,0;3.5468,2.3154,0;.3139,-1.7752,0;-1.2404,6.8202,0;

Duplicates DB04785_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t0.sdf

Formula	C₃₂H₄₄N₂O₉
MW	600.71
InChIKey	KVTPRMVXYZKLIG-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	10
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.18
logP	2.7889
PSA	147.16
MR	160.834
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.07219
PM7_Total_Energy_ev	-7553.67294
PM7_Electronic_Energy_ev	-79415.1328
PM7_Dipole_Debye	9.88952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	569.21
PM7_COSMO_Volue_cubic_ang	739.67
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.1804749718785152
OPENEYE_Name	(2~{S})-2-[(2~{S},4~{E})-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]-1-hydroxy-4-methyl-hepta-2,4-dienylidene]-1-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,5-dioxo-pyrrolidin-2-yl]-~{N}-methyl-propanamide
SMILES	C1=CC2(CO2)C3(OC1C(C(O3)C(C=C(C=CC(=C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C(=O)NC)C)O)C)C)C)C
Canonical_SMILES	CNC(=O)[C@H]([C@H]1C(=O)/C(=C(/C=C/C(=C/[C@H]([C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)C=C[C@@]23OC2)C)/C)O)/C(=O)N1[C@@H]1CC[C@@H]([C@@H](O1)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/h8-9,12-14,17-21,23-24,26,28,35-36H,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/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,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;s3;;w6;;w3s6;s7w8;;;s12;;s1;s4;s15;s12;s17;s18;s13;s2s14;s22;s10;s17;s20;s23;;;;s8s19s28;s11s16s29;s5s16s21;s11s30;d4;d5;d11;s14s22;s15s23;s20s21;s19s23;s9;s18;s1;s2;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;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;s42;s43;/rC:-5.2013,1.4578,0;-6.031,.8997,0;;1.0015,0,0;-.3065,.9518,0;-1.5832,-.7024,0;-2.1721,-1.5107,0;-3.572,-.4907,0;-.5888,-.8082,0;-3.1665,-1.4048,0;2.6797,1.3164,0;-1.1344,3.8803,0;-.4912,3.1146,0;-7.9269,1.2708,0;-5.2697,2.4555,0;1.3133,.9518,0;-4.2753,2.3496,0;-.7984,4.8222,0;-4.3812,1.3553,0;.1909,5.0002,0;.4981,3.2926,0;-6.9293,1.3393,0;-6.9977,2.3369,0;-3.7553,-2.2131,0;-4.0901,4.0898,0;1.6999,5.8864,0;-7.7074,3.9366,0;-4.6722,-1.3793,0;2.3151,2.6828,0;4.4118,1.3145,0;-4.5664,-.3849,0;1.8142,1.8173,0;.5008,1.5426,0;3.5463,1.8154,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.6786,.3164,0;-7.3688,.4411,0;-6.1679,2.895,0;.8442,4.2363,0;-7.9683,2.0963,0;-.1833,-1.7223,0;-.8062,6.5721,0;-4.7522,1.238,0;-5.9968,.4009,0;-1.786,-.2454,0;-1.9693,-1.9677,0;-3.2776,-.0866,0;-1.5686,4.1283,0;-1.4549,3.4964,0;-.9238,2.8639,0;-.319,2.6452,0;-8.0472,1.7561,0;-8.384,1.0681,0;-5.1313,2.9359,0;1.7697,.7476,0;-3.7781,2.2967,0;-1.2913,4.9063,0;-3.884,1.3023,0;.0173,5.4691,0;.9905,3.2056,0;-4.1594,-1.9186,0;-3.3512,-2.5075,0;-4.0497,-2.6172,0;-3.5929,4.0369,0;-4.5873,4.1427,0;-4.0372,4.587,0;1.9531,5.4553,0;1.4467,6.3176,0;2.131,6.1396,0;-7.2504,4.1393,0;-8.1644,3.7338,0;-7.9102,4.3936,0;-5.1694,-1.3264,0;-4.175,-1.4322,0;-4.7251,-1.8765,0;1.8824,2.9332,0;2.7479,2.4323,0;2.5656,3.1155,0;4.6622,1.7473,0;4.1613,.8818,0;4.8445,1.0641,0;-5.0636,-.332,0;1.3815,2.0678,0;3.5468,2.3154,0;.3139,-1.7752,0;-1.2404,6.8202,0;
Duplicates	DB04785_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04785_t0.sdf