CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04040_p0_t0 (4336)

Formula C₂₄H₃₆N₄O₁₁

MW 556.57

InChIKey MCMWCTMAKPQTPI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -4.25

logP -1.7824

PSA 203.08

MR 140.459

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.47545

PM7_Total_Energy_ev -7422.94044

PM7_Electronic_Energy_ev -73570.05538

PM7_Dipole_Debye 9.07413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -1.63

PM7_COSMO_Area_square_ang 500.19

PM7_COSMO_Volue_cubic_ang 644.79

PM7_Electron_Affinity_ev 1.63

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -5.4495

PM7_Electronigativity_ev 5.4495

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 3.8875573046210237

OPENEYE_Name ~{N}-[2-morpholino-1-(morpholinomethyl)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(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NC(CN3CCOCC3)CN4CCOCC4

Canonical_SMILES OC[C@H]1O[C@H](Oc2cc(cc(c2)[N](=O)O)C(=O)NC(CN2CCOCC2)CN2CCOCC2)[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)/f/h25H

InChI_3D 1S/C24H37N4O11/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)(H,34,35)/t19-,20+,21+,22-,24+/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,1,2,3,22,23,21,4,24,5,6,19,17,16,18,7,20,27,25,26,28,38,36,35,37,30,29,31,32,33,39,34/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:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;;s8;s9;s10;s11;;s16;s16;s17;s18;s19;;;s22s23;s8s9s22;s10s11s23;s7s24;s5;s28;d7;d28;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;s27;s35;s36;s37;s38;/rC:-.1318,-5.2488,0;1.6033,-5.2514,0;.7336,-6.7527,0;.7335,-4.7475,0;-.1362,-6.2488,0;1.6078,-6.2565,0;.7335,-3.7475,0;;1.735,0,0;-2.63,-3.115,0;-2.63,-1.38,0;0,1.0052,0;1.735,1.0052,0;-3.6352,-3.115,0;-3.6352,-1.38,0;2.7637,-9.4681,0;3.7499,-9.3026,0;2.1228,-8.7005,0;4.0988,-8.3599,0;2.4716,-7.7578,0;5.2361,-7.0299,0;.8675,-2.2475,0;-1.1325,-2.2475,0;-.1325,-2.2475,0;.8675,-.4975,0;-2.1325,-2.2475,0;-.1325,-3.2475,0;-1.0036,-6.7463,0;-1.0065,-7.7463,0;1.5996,-3.2475,0;-1.8682,-6.2438,0;.8675,1.5129,0;-4.1429,-2.2475,0;3.4614,-7.5827,0;1.2443,-10.3364,0;3.7371,-11.0526,0;1.259,-8.1966,0;5.886,-6.2699,0;2.4731,-6.7578,0;-.5644,-4.9981,0;2.036,-5.0007,0;.7314,-7.2527,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.1598,-3.2851,0;-2.7163,-3.6075,0;-2.7163,-.8875,0;-2.1598,-1.2099,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.5474,-3.6072,0;-4.1044,-3.2879,0;-4.1044,-1.2071,0;-3.5474,-.8878,0;2.9317,-9.9391,0;4.2418,-9.3926,0;1.8001,-9.0824,0;4.53,-8.6131,0;1.9795,-7.6692,0;5.6161,-7.3548,0;4.8561,-6.7049,0;1.3675,-2.2475,0;.8675,-2.7475,0;-1.1325,-2.7475,0;-1.1325,-1.7475,0;-.1325,-1.7475,0;-.5655,-3.4975,0;1.2421,-10.8364,0;4.1683,-11.3058,0;.8248,-8.4447,0;6.3776,-6.3613,0;

Duplicates DB04040_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t0.sdf

Formula	C₂₄H₃₆N₄O₁₁
MW	556.57
InChIKey	MCMWCTMAKPQTPI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-4.25
logP	-1.7824
PSA	203.08
MR	140.459
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.47545
PM7_Total_Energy_ev	-7422.94044
PM7_Electronic_Energy_ev	-73570.05538
PM7_Dipole_Debye	9.07413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-1.63
PM7_COSMO_Area_square_ang	500.19
PM7_COSMO_Volue_cubic_ang	644.79
PM7_Electron_Affinity_ev	1.63
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-5.4495
PM7_Electronigativity_ev	5.4495
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	3.8875573046210237
OPENEYE_Name	~{N}-[2-morpholino-1-(morpholinomethyl)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(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NC(CN3CCOCC3)CN4CCOCC4
Canonical_SMILES	OC[C@H]1O[C@H](Oc2cc(cc(c2)[N](=O)O)C(=O)NC(CN2CCOCC2)CN2CCOCC2)[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)/f/h25H
InChI_3D	1S/C24H37N4O11/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)(H,34,35)/t19-,20+,21+,22-,24+/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,1,2,3,22,23,21,4,24,5,6,19,17,16,18,7,20,27,25,26,28,38,36,35,37,30,29,31,32,33,39,34/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:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;;s8;s9;s10;s11;;s16;s16;s17;s18;s19;;;s22s23;s8s9s22;s10s11s23;s7s24;s5;s28;d7;d28;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;s27;s35;s36;s37;s38;/rC:-.1318,-5.2488,0;1.6033,-5.2514,0;.7336,-6.7527,0;.7335,-4.7475,0;-.1362,-6.2488,0;1.6078,-6.2565,0;.7335,-3.7475,0;;1.735,0,0;-2.63,-3.115,0;-2.63,-1.38,0;0,1.0052,0;1.735,1.0052,0;-3.6352,-3.115,0;-3.6352,-1.38,0;2.7637,-9.4681,0;3.7499,-9.3026,0;2.1228,-8.7005,0;4.0988,-8.3599,0;2.4716,-7.7578,0;5.2361,-7.0299,0;.8675,-2.2475,0;-1.1325,-2.2475,0;-.1325,-2.2475,0;.8675,-.4975,0;-2.1325,-2.2475,0;-.1325,-3.2475,0;-1.0036,-6.7463,0;-1.0065,-7.7463,0;1.5996,-3.2475,0;-1.8682,-6.2438,0;.8675,1.5129,0;-4.1429,-2.2475,0;3.4614,-7.5827,0;1.2443,-10.3364,0;3.7371,-11.0526,0;1.259,-8.1966,0;5.886,-6.2699,0;2.4731,-6.7578,0;-.5644,-4.9981,0;2.036,-5.0007,0;.7314,-7.2527,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.1598,-3.2851,0;-2.7163,-3.6075,0;-2.7163,-.8875,0;-2.1598,-1.2099,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.5474,-3.6072,0;-4.1044,-3.2879,0;-4.1044,-1.2071,0;-3.5474,-.8878,0;2.9317,-9.9391,0;4.2418,-9.3926,0;1.8001,-9.0824,0;4.53,-8.6131,0;1.9795,-7.6692,0;5.6161,-7.3548,0;4.8561,-6.7049,0;1.3675,-2.2475,0;.8675,-2.7475,0;-1.1325,-2.7475,0;-1.1325,-1.7475,0;-.1325,-1.7475,0;-.5655,-3.4975,0;1.2421,-10.8364,0;4.1683,-11.3058,0;.8248,-8.4447,0;6.3776,-6.3613,0;
Duplicates	DB04040_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04040_p0_t0.sdf