CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04040_p0_t1 (4337)

Formula C₂₄H₃₈N₄O₁₁

MW 558.58

InChIKey MCMWCTMAKPQTPI-XIYWJUCXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.64

logP -1.2454

PSA 201.64

MR 143.965

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.46499

PM7_Total_Energy_ev -7434.92547

PM7_Electronic_Energy_ev -77876.67419

PM7_Dipole_Debye 20.39847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.781

PM7_LUMO_Energy_ev -6.555

PM7_COSMO_Area_square_ang 475.1

PM7_COSMO_Volue_cubic_ang 642.12

PM7_Electron_Affinity_ev 6.555

PM7_Ionization_Energy_ev 14.781

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -10.668

PM7_Electronigativity_ev 10.668

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 13.8349409190372

OPENEYE_Name ~{N}-[2-morpholin-4-ium-4-yl-1-(morpholin-4-ium-4-ylmethyl)ethyl]-3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzamide

SMILES c1c(cc(cc1N(=O)=O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)NC(C[NH+]3CCOCC3)C[NH+]4CCOCC4

Canonical_SMILES OC[C@H]1O[C@H](Oc2cc(cc(c2)N(=O)=O)C(=O)NC(C[NH+]2CCOCC2)C[NH+]2CCOCC2)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/p+2/fC24H38N4O11/h25-27H/q+2

InChI_3D 1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/p+2/t19-,20+,21+,22-,24+/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,1,2,3,22,23,21,4,24,5,6,19,17,16,18,7,20,25,27,28,26,38,36,35,37,29,30,31,32,33,39,34/E:(1,2,3,4)(5,6,7,8)(12,13)(26,27)(34,35)(36,37)/F:m/E:m/CRV:28.5/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;;s8;s9;s10;s11;;s16;s16;s17;s18;s19;;;s22s23;s7s24;s5;s8s9s22;s10s11s23;d7;d26;d26;s12s13;s14s15;s19s20;s16;s17;s18;s21;s6s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s35;s36;s37;s38;/rC:-.7795,-3.2054,0;.3326,-4.5373,0;-1.3768,-4.8345,0;.1604,-3.547,0;-1.5489,-3.8441,0;-.4351,-5.1861,0;.9271,-2.9049,0;;1.735,0,0;4.7362,-5.6555,0;5.0408,-3.9475,0;0,1.0052,0;1.735,1.0052,0;5.7258,-5.832,0;6.0304,-4.1239,0;2.179,-7.3809,0;1.6828,-8.2491,0;1.6802,-6.5141,0;.6776,-8.2506,0;.675,-6.5156,0;-.9636,-8.8581,0;1.9911,-1.8392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.8665,-3.2479,0;-2.4873,-3.4985,0;.8675,-.4975,0;4.3988,-4.7142,0;.7544,-1.92,0;-3.2558,-4.1383,0;-2.6571,-2.513,0;.8675,1.5129,0;6.3779,-5.0671,0;.1686,-7.3839,0;2.9447,-6.7376,0;3.3293,-8.842,0;1.506,-5.5294,0;-1.9014,-9.2053,0;-.2639,-6.1713,0;-.8651,-2.7128,0;.8025,-4.7081,0;-1.7615,-5.1538,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;4.2435,-5.7404,0;4.7348,-6.1555,0;5.2123,-3.4778,0;4.6078,-3.6975,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.553,-6.3012,0;6.1574,-6.0845,0;6.5226,-4.0361,0;6.0304,-3.6239,0;2.5628,-7.7013,0;1.5972,-8.7417,0;2.1501,-6.3433,0;.7662,-8.7427,0;.762,-6.0233,0;-.79,-9.327,0;-1.1371,-8.3892,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8918,-3.6935,0;3.6585,-3.0515,0;3.0165,-2.2848,0;1.9528,-3.7404,0;.5465,-.8808,0;3.965,-4.9629,0;3.4146,-6.9084,0;3.4179,-9.3341,0;1.8888,-5.2078,0;-1.9855,-9.6981,0;

Duplicates DB04040_p0_t1;DB04040_p7_t0;DB04040_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t1.sdf

Formula	C₂₄H₃₈N₄O₁₁
MW	558.58
InChIKey	MCMWCTMAKPQTPI-XIYWJUCXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.64
logP	-1.2454
PSA	201.64
MR	143.965
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.46499
PM7_Total_Energy_ev	-7434.92547
PM7_Electronic_Energy_ev	-77876.67419
PM7_Dipole_Debye	20.39847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.781
PM7_LUMO_Energy_ev	-6.555
PM7_COSMO_Area_square_ang	475.1
PM7_COSMO_Volue_cubic_ang	642.12
PM7_Electron_Affinity_ev	6.555
PM7_Ionization_Energy_ev	14.781
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-10.668
PM7_Electronigativity_ev	10.668
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	13.8349409190372
OPENEYE_Name	~{N}-[2-morpholin-4-ium-4-yl-1-(morpholin-4-ium-4-ylmethyl)ethyl]-3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzamide
SMILES	c1c(cc(cc1N(=O)=O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)NC(C[NH+]3CCOCC3)C[NH+]4CCOCC4
Canonical_SMILES	OC[C@H]1O[C@H](Oc2cc(cc(c2)N(=O)=O)C(=O)NC(C[NH+]2CCOCC2)C[NH+]2CCOCC2)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/p+2/fC24H38N4O11/h25-27H/q+2
InChI_3D	1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/p+2/t19-,20+,21+,22-,24+/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,1,2,3,22,23,21,4,24,5,6,19,17,16,18,7,20,25,27,28,26,38,36,35,37,29,30,31,32,33,39,34/E:(1,2,3,4)(5,6,7,8)(12,13)(26,27)(34,35)(36,37)/F:m/E:m/CRV:28.5/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;;s8;s9;s10;s11;;s16;s16;s17;s18;s19;;;s22s23;s7s24;s5;s8s9s22;s10s11s23;d7;d26;d26;s12s13;s14s15;s19s20;s16;s17;s18;s21;s6s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s35;s36;s37;s38;/rC:-.7795,-3.2054,0;.3326,-4.5373,0;-1.3768,-4.8345,0;.1604,-3.547,0;-1.5489,-3.8441,0;-.4351,-5.1861,0;.9271,-2.9049,0;;1.735,0,0;4.7362,-5.6555,0;5.0408,-3.9475,0;0,1.0052,0;1.735,1.0052,0;5.7258,-5.832,0;6.0304,-4.1239,0;2.179,-7.3809,0;1.6828,-8.2491,0;1.6802,-6.5141,0;.6776,-8.2506,0;.675,-6.5156,0;-.9636,-8.8581,0;1.9911,-1.8392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.8665,-3.2479,0;-2.4873,-3.4985,0;.8675,-.4975,0;4.3988,-4.7142,0;.7544,-1.92,0;-3.2558,-4.1383,0;-2.6571,-2.513,0;.8675,1.5129,0;6.3779,-5.0671,0;.1686,-7.3839,0;2.9447,-6.7376,0;3.3293,-8.842,0;1.506,-5.5294,0;-1.9014,-9.2053,0;-.2639,-6.1713,0;-.8651,-2.7128,0;.8025,-4.7081,0;-1.7615,-5.1538,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;4.2435,-5.7404,0;4.7348,-6.1555,0;5.2123,-3.4778,0;4.6078,-3.6975,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.553,-6.3012,0;6.1574,-6.0845,0;6.5226,-4.0361,0;6.0304,-3.6239,0;2.5628,-7.7013,0;1.5972,-8.7417,0;2.1501,-6.3433,0;.7662,-8.7427,0;.762,-6.0233,0;-.79,-9.327,0;-1.1371,-8.3892,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8918,-3.6935,0;3.6585,-3.0515,0;3.0165,-2.2848,0;1.9528,-3.7404,0;.5465,-.8808,0;3.965,-4.9629,0;3.4146,-6.9084,0;3.4179,-9.3341,0;1.8888,-5.2078,0;-1.9855,-9.6981,0;
Duplicates	DB04040_p0_t1;DB04040_p7_t0;DB04040_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t1.sdf