CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13715_p0 (11491)

Formula C₃₁H₄₄N₂O₁₀

MW 604.7

InChIKey QVZCXCJXTMIDME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.91

logP 3.4157

PSA 114.46

MR 167.052

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.09754

PM7_Total_Energy_ev -7724.02103

PM7_Electronic_Energy_ev -83720.99071

PM7_Dipole_Debye 5.73523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 559.09

PM7_COSMO_Volue_cubic_ang 766.71

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 2.728940248447205

OPENEYE_Name 3-[(1~{R},4~{R})-4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3

InChI_3D 1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3

AuxInfo 1/0/N:20,21,22,23,24,25,15,26,27,16,17,28,29,18,19,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,32,33,34,35,36,37,38,39,40,41,42,43/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25,26,27)(28,29)(30,31)(32,33)(34,35)(36,37,38,39)(40,41)(42,43)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;s15;;s18;;;;;;;;;s26;s27;s26;s27;s16s18s28;s17s19s29;d13;d14;s7s20;s8s21;s9s22;s10s23;s11s24;s12s25;s13s30;s14s31;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.8378,-6.588,0;.963,-4.8575,0;1.0931,7.4135,0;-.6418,7.4059,0;1.3966,-5.7587,0;.2279,6.9122,0;-.1648,-6.5154,0;-.0396,-4.785,0;1.0887,8.4187,0;-.6463,8.4111,0;-.6086,-5.6135,0;.219,8.9226,0;3.142,-5.885,0;.2323,5.9122,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;-.2848,-8.2433,0;.0906,-3.0578,0;2.8208,8.4213,0;-1.5233,9.9047,0;-2.1672,-6.369,0;1.0784,10.4264,0;2.8309,-3.2576,0;1.1093,3.4161,0;2.3947,-2.3578,0;1.1137,2.4161,0;3.2671,-4.1575,0;1.1049,4.4161,0;1.6314,-.783,0;1.1181,1.4161,0;3.5782,-6.7849,0;-.6316,5.4084,0;-.7236,-7.3448,0;-.4731,-3.8838,0;1.954,8.92,0;-1.5159,8.9047,0;-1.606,-5.5414,0;.2146,9.9226,0;3.7032,-5.0573,0;1.1005,5.4161,0;1.0565,-7.0376,0;1.2442,-4.4441,0;1.5269,7.1648,0;-1.0734,7.1534,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.1645,-8.0239,0;-.734,-8.4627,0;-.0653,-8.6926,0;.5036,-3.3396,0;-.3224,-2.776,0;.3724,-2.6448,0;2.5714,7.9879,0;3.0701,8.8546,0;3.2541,8.1719,0;-1.0233,9.9084,0;-2.0233,9.901,0;-1.527,10.4047,0;-1.7533,-6.6496,0;-2.581,-6.0884,0;-2.4478,-6.7829,0;1.3303,9.9945,0;.8265,10.8583,0;1.5103,10.6783,0;3.2808,-3.0395,0;2.381,-3.4757,0;.6093,3.4139,0;1.6093,3.4183,0;1.9448,-2.5758,0;2.8446,-2.1397,0;1.6137,2.4183,0;.6137,2.4139,0;2.8171,-4.3756,0;3.717,-3.9394,0;.6049,4.4139,0;1.6049,4.4183,0;

Duplicates DB13715_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p0.sdf

Formula	C₃₁H₄₄N₂O₁₀
MW	604.7
InChIKey	QVZCXCJXTMIDME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.91
logP	3.4157
PSA	114.46
MR	167.052
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.09754
PM7_Total_Energy_ev	-7724.02103
PM7_Electronic_Energy_ev	-83720.99071
PM7_Dipole_Debye	5.73523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	559.09
PM7_COSMO_Volue_cubic_ang	766.71
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	2.728940248447205
OPENEYE_Name	3-[(1~{R},4~{R})-4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
InChI_3D	1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
AuxInfo	1/0/N:20,21,22,23,24,25,15,26,27,16,17,28,29,18,19,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,32,33,34,35,36,37,38,39,40,41,42,43/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25,26,27)(28,29)(30,31)(32,33)(34,35)(36,37,38,39)(40,41)(42,43)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;s15;;s18;;;;;;;;;s26;s27;s26;s27;s16s18s28;s17s19s29;d13;d14;s7s20;s8s21;s9s22;s10s23;s11s24;s12s25;s13s30;s14s31;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.8378,-6.588,0;.963,-4.8575,0;1.0931,7.4135,0;-.6418,7.4059,0;1.3966,-5.7587,0;.2279,6.9122,0;-.1648,-6.5154,0;-.0396,-4.785,0;1.0887,8.4187,0;-.6463,8.4111,0;-.6086,-5.6135,0;.219,8.9226,0;3.142,-5.885,0;.2323,5.9122,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;-.2848,-8.2433,0;.0906,-3.0578,0;2.8208,8.4213,0;-1.5233,9.9047,0;-2.1672,-6.369,0;1.0784,10.4264,0;2.8309,-3.2576,0;1.1093,3.4161,0;2.3947,-2.3578,0;1.1137,2.4161,0;3.2671,-4.1575,0;1.1049,4.4161,0;1.6314,-.783,0;1.1181,1.4161,0;3.5782,-6.7849,0;-.6316,5.4084,0;-.7236,-7.3448,0;-.4731,-3.8838,0;1.954,8.92,0;-1.5159,8.9047,0;-1.606,-5.5414,0;.2146,9.9226,0;3.7032,-5.0573,0;1.1005,5.4161,0;1.0565,-7.0376,0;1.2442,-4.4441,0;1.5269,7.1648,0;-1.0734,7.1534,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.1645,-8.0239,0;-.734,-8.4627,0;-.0653,-8.6926,0;.5036,-3.3396,0;-.3224,-2.776,0;.3724,-2.6448,0;2.5714,7.9879,0;3.0701,8.8546,0;3.2541,8.1719,0;-1.0233,9.9084,0;-2.0233,9.901,0;-1.527,10.4047,0;-1.7533,-6.6496,0;-2.581,-6.0884,0;-2.4478,-6.7829,0;1.3303,9.9945,0;.8265,10.8583,0;1.5103,10.6783,0;3.2808,-3.0395,0;2.381,-3.4757,0;.6093,3.4139,0;1.6093,3.4183,0;1.9448,-2.5758,0;2.8446,-2.1397,0;1.6137,2.4183,0;.6137,2.4139,0;2.8171,-4.3756,0;3.717,-3.9394,0;.6049,4.4139,0;1.6049,4.4183,0;
Duplicates	DB13715_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13715_p0.sdf