CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04628_p0 (4940)

Formula C₂₅H₄₂N₄O₁₄

MW 622.63

InChIKey MDWNFWDBQGOKNZ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 18

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -6.45

logP -5.8313

PSA 261.56

MR 143.301

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.92633

PM7_Total_Energy_ev -8516.29095

PM7_Electronic_Energy_ev -89499.38391

PM7_Dipole_Debye 7.12358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev 0.456

PM7_COSMO_Area_square_ang 562.04

PM7_COSMO_Volue_cubic_ang 709.43

PM7_Electron_Affinity_ev -0.456

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -3.989

PM7_Electronigativity_ev 3.989

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 1.789889876265467

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{a}~{R},4~{R},5~{R},6~{S},6~{a}~{S})-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d]oxazol-5-yl]oxy]-5-acetamido-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C1(=NC2C(O1)C(C(C2O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)NC(=O)C)CO)N(C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[C@H]3[C@@H]([C@H]2O)N=C(O3)N(C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C

InChI 1/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/f/h26-27H

InChI_3D 1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,2,3,4,15,16,5,6,7,13,11,10,12,8,9,14,17,18,1,27,28,26,29,39,40,41,30,31,38,36,35,37,33,34,42,43,32/E:(3,4)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4;s5s9;s6;s7;s11;s12;s13;s14;s6;s7;s2;s3;;;s4;s15;s16;d1s5;s2s6;s3s7;s1s21s22;d2;d3;s1s8;s15s17;s16s18;s10;s11;s12;s13;s23;s24;s25;s9s18;s14s17;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s35;s36;s37;s38;s39;s40;s41;/rC:3.0782,-.0149,0;-7.2721,-3.6685,0;-1.9859,-5.0681,0;.5915,.8064,0;1.5367,-.5071,0;-6.1022,-1.5605,0;-2.5244,-2.7181,0;1.5413,.493,0;;.5842,-.8118,0;-7.1016,-1.5948,0;-3.524,-2.7495,0;-7.636,-.7495,0;-4.0558,-1.9026,0;-7.1661,.1391,0;-3.5834,-1.0154,0;-5.6323,-.6719,0;-2.052,-1.8308,0;-7.4108,-4.6589,0;-2.1276,-6.058,0;4.5825,.8436,0;4.5739,-.8884,0;1.3106,2.4018,0;-6.9334,1.8736,0;-3.3456,.7184,0;2.4863,-.821,0;-6.345,-3.2936,0;-2.7724,-4.4504,0;4.0782,-.0199,0;-8.0603,-3.0532,0;-1.0578,-4.6958,0;2.4944,.797,0;-6.1619,.1824,0;-2.5791,-.975,0;1.2887,-2.4137,0;-8.722,-2.2557,0;-4.451,-3.1244,0;-9.0185,.3233,0;1.7215,3.3135,0;-6.8005,2.8647,0;-3.2097,1.7091,0;-1.3058,-1.1651,0;-4.8441,-1.2872,0;.1596,1.0584,0;1.5343,-1.0071,0;-5.6264,-1.7144,0;-2.0491,-2.8733,0;1.9443,.1971,0;-.37,.3362,0;.1501,-1.0598,0;-6.997,-2.0838,0;-3.4208,-3.2387,0;-8.0061,-1.0857,0;-4.427,-2.2377,0;-7.6423,.2916,0;-4.0591,-.8615,0;-5.2602,-.3379,0;-1.6588,-2.1397,0;-7.906,-4.5895,0;-6.9157,-4.7283,0;-7.4802,-5.154,0;-1.6327,-6.1288,0;-2.6226,-5.9871,0;-2.1985,-6.5529,0;4.1507,1.0958,0;5.0143,.5915,0;4.8346,1.2754,0;5.0081,-.6405,0;4.1396,-1.1362,0;4.8217,-1.3226,0;1.7664,2.1964,0;.8547,2.6073,0;-6.4379,1.8071,0;-7.429,1.94,0;-2.8503,.6505,0;-3.841,.7864,0;-5.9509,-3.6012,0;-3.2364,-4.6365,0;.993,-2.8169,0;-9.117,-1.9492,0;-4.5204,-3.6196,0;-9.4815,.1345,0;2.2189,3.3635,0;-6.3381,3.0549,0;-2.7468,1.898,0;

Duplicates DB04628_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04628_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04628_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04628_p0.sdf

Formula	C₂₅H₄₂N₄O₁₄
MW	622.63
InChIKey	MDWNFWDBQGOKNZ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	18
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-6.45
logP	-5.8313
PSA	261.56
MR	143.301
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.92633
PM7_Total_Energy_ev	-8516.29095
PM7_Electronic_Energy_ev	-89499.38391
PM7_Dipole_Debye	7.12358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	0.456
PM7_COSMO_Area_square_ang	562.04
PM7_COSMO_Volue_cubic_ang	709.43
PM7_Electron_Affinity_ev	-0.456
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-3.989
PM7_Electronigativity_ev	3.989
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	1.789889876265467
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{a}~{R},4~{R},5~{R},6~{S},6~{a}~{S})-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d]oxazol-5-yl]oxy]-5-acetamido-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C1(=NC2C(O1)C(C(C2O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)NC(=O)C)CO)N(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[C@H]3[C@@H]([C@H]2O)N=C(O3)N(C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C
InChI	1/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/f/h26-27H
InChI_3D	1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,2,3,4,15,16,5,6,7,13,11,10,12,8,9,14,17,18,1,27,28,26,29,39,40,41,30,31,38,36,35,37,33,34,42,43,32/E:(3,4)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4;s5s9;s6;s7;s11;s12;s13;s14;s6;s7;s2;s3;;;s4;s15;s16;d1s5;s2s6;s3s7;s1s21s22;d2;d3;s1s8;s15s17;s16s18;s10;s11;s12;s13;s23;s24;s25;s9s18;s14s17;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s35;s36;s37;s38;s39;s40;s41;/rC:3.0782,-.0149,0;-7.2721,-3.6685,0;-1.9859,-5.0681,0;.5915,.8064,0;1.5367,-.5071,0;-6.1022,-1.5605,0;-2.5244,-2.7181,0;1.5413,.493,0;;.5842,-.8118,0;-7.1016,-1.5948,0;-3.524,-2.7495,0;-7.636,-.7495,0;-4.0558,-1.9026,0;-7.1661,.1391,0;-3.5834,-1.0154,0;-5.6323,-.6719,0;-2.052,-1.8308,0;-7.4108,-4.6589,0;-2.1276,-6.058,0;4.5825,.8436,0;4.5739,-.8884,0;1.3106,2.4018,0;-6.9334,1.8736,0;-3.3456,.7184,0;2.4863,-.821,0;-6.345,-3.2936,0;-2.7724,-4.4504,0;4.0782,-.0199,0;-8.0603,-3.0532,0;-1.0578,-4.6958,0;2.4944,.797,0;-6.1619,.1824,0;-2.5791,-.975,0;1.2887,-2.4137,0;-8.722,-2.2557,0;-4.451,-3.1244,0;-9.0185,.3233,0;1.7215,3.3135,0;-6.8005,2.8647,0;-3.2097,1.7091,0;-1.3058,-1.1651,0;-4.8441,-1.2872,0;.1596,1.0584,0;1.5343,-1.0071,0;-5.6264,-1.7144,0;-2.0491,-2.8733,0;1.9443,.1971,0;-.37,.3362,0;.1501,-1.0598,0;-6.997,-2.0838,0;-3.4208,-3.2387,0;-8.0061,-1.0857,0;-4.427,-2.2377,0;-7.6423,.2916,0;-4.0591,-.8615,0;-5.2602,-.3379,0;-1.6588,-2.1397,0;-7.906,-4.5895,0;-6.9157,-4.7283,0;-7.4802,-5.154,0;-1.6327,-6.1288,0;-2.6226,-5.9871,0;-2.1985,-6.5529,0;4.1507,1.0958,0;5.0143,.5915,0;4.8346,1.2754,0;5.0081,-.6405,0;4.1396,-1.1362,0;4.8217,-1.3226,0;1.7664,2.1964,0;.8547,2.6073,0;-6.4379,1.8071,0;-7.429,1.94,0;-2.8503,.6505,0;-3.841,.7864,0;-5.9509,-3.6012,0;-3.2364,-4.6365,0;.993,-2.8169,0;-9.117,-1.9492,0;-4.5204,-3.6196,0;-9.4815,.1345,0;2.2189,3.3635,0;-6.3381,3.0549,0;-2.7468,1.898,0;
Duplicates	DB04628_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04628_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04628_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04628_p0.sdf