CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13265_p7 (10995)

Formula C₃₀H₄₅N₂O₁₀

MW 593.69

InChIKey KRQAMFQCSAJCRH-PPVDGALQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.99

logP 1.9787

PSA 115.66

MR 157.787

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.68816

PM7_Total_Energy_ev -7608.94799

PM7_Electronic_Energy_ev -86855.31356

PM7_Dipole_Debye 17.66138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.014

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 512.15

PM7_COSMO_Volue_cubic_ang 757.33

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 11.014

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -7.2595

PM7_Electronigativity_ev 7.2595

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 7.018290085231056

OPENEYE_Name (~{R})-methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]ammonium

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)OCCCN(C)CC[NH+](C)CCCOC(=O)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)OCCCN(CC[N@@H+](CCCOC(=O)c1cc(OC)c(c(c1)OC)OC)C)C

InChI 1/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3/p+1/fC30H45N2O10/h31H/q+1

InChI_3D 1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3/p+1

AuxInfo 1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,31,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(3,4,5,6)(7,8)(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)/F:16,15,19,20,17,18,22,21,24,23,26,25,28,27,30,29,3,4,1,2,6,5,9,10,7,8,12,11,14,13,32,31,34,33,37,38,35,36,40,39,42,41/E:(3,4)(5,6)(17,18)(19,20)(23,24)(25,26)(35,36)(37,38)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;;;;;;;;;;s23;s24;;s27;s23;s24;s15s25s27;s16s26s28;d13;d14;s7s17;s8s18;s9s19;s10s20;s11s21;s12s22;s13s29;s14s30;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:-.8675,.4975,0;.8675,.4975,0;7.7928,-8.4975,0;6.9253,-10,0;;6.9282,-9,0;-.8675,1.5027,0;.8675,1.5027,0;8.6633,-9.0001,0;7.7958,-10.5026,0;0,2.0104,0;8.6693,-10.0052,0;0,-1,0;6.0622,-8.5,0;-1.732,-6,0;2.2321,-6.134,0;-2.5995,1.4976,0;1.7379,3.0001,0;9.5249,-7.4975,0;6.9254,-12.0001,0;-.866,3.5104,0;10.4013,-10.0052,0;-.866,-3.5,0;3.4641,-8,0;-.866,-4.5,0;2.5981,-7.5,0;0,-6,0;.866,-6.5,0;-.866,-2.5,0;4.3301,-8.5,0;-.866,-5.5,0;1.7321,-7,0;.866,-1.5,0;6.0622,-7.5,0;-1.735,2.0001,0;1.735,2.0001,0;9.5279,-8.4975,0;7.7929,-11.5026,0;0,3.0104,0;9.5353,-10.5052,0;-.866,-1.5,0;5.1962,-9,0;-1.3001,.2469,0;1.3001,.2469,0;7.7921,-7.9975,0;6.4919,-10.2494,0;-1.482,-6.433,0;-1.982,-5.567,0;-2.1651,-6.25,0;1.799,-5.884,0;2.6651,-6.384,0;2.4821,-5.701,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;9.0249,-7.499,0;10.0249,-7.496,0;9.5235,-6.9975,0;6.6767,-11.5663,0;7.1741,-12.4338,0;6.4916,-12.2488,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;10.1513,-9.5722,0;10.6513,-10.4382,0;10.8343,-9.7552,0;-1.366,-3.5,0;-.366,-3.5,0;3.7141,-7.567,0;3.2141,-8.433,0;-.366,-4.5,0;-1.366,-4.5,0;2.3481,-7.933,0;2.8481,-7.067,0;-.25,-6.433,0;.25,-5.567,0;1.116,-6.067,0;.616,-6.933,0;-1.366,-2.5,0;-.366,-2.5,0;4.5801,-8.067,0;4.0801,-8.933,0;1.4821,-7.433,0;

Duplicates DB13265_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p7.sdf

Formula	C₃₀H₄₅N₂O₁₀
MW	593.69
InChIKey	KRQAMFQCSAJCRH-PPVDGALQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.99
logP	1.9787
PSA	115.66
MR	157.787
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.68816
PM7_Total_Energy_ev	-7608.94799
PM7_Electronic_Energy_ev	-86855.31356
PM7_Dipole_Debye	17.66138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.014
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	512.15
PM7_COSMO_Volue_cubic_ang	757.33
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	11.014
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-7.2595
PM7_Electronigativity_ev	7.2595
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	7.018290085231056
OPENEYE_Name	(~{R})-methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]ammonium
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)OCCCN(C)CC[NH+](C)CCCOC(=O)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)OCCCN(CC[N@@H+](CCCOC(=O)c1cc(OC)c(c(c1)OC)OC)C)C
InChI	1/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3/p+1/fC30H45N2O10/h31H/q+1
InChI_3D	1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3/p+1
AuxInfo	1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,31,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(3,4,5,6)(7,8)(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)/F:16,15,19,20,17,18,22,21,24,23,26,25,28,27,30,29,3,4,1,2,6,5,9,10,7,8,12,11,14,13,32,31,34,33,37,38,35,36,40,39,42,41/E:(3,4)(5,6)(17,18)(19,20)(23,24)(25,26)(35,36)(37,38)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;;;;;;;;;;s23;s24;;s27;s23;s24;s15s25s27;s16s26s28;d13;d14;s7s17;s8s18;s9s19;s10s20;s11s21;s12s22;s13s29;s14s30;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:-.8675,.4975,0;.8675,.4975,0;7.7928,-8.4975,0;6.9253,-10,0;;6.9282,-9,0;-.8675,1.5027,0;.8675,1.5027,0;8.6633,-9.0001,0;7.7958,-10.5026,0;0,2.0104,0;8.6693,-10.0052,0;0,-1,0;6.0622,-8.5,0;-1.732,-6,0;2.2321,-6.134,0;-2.5995,1.4976,0;1.7379,3.0001,0;9.5249,-7.4975,0;6.9254,-12.0001,0;-.866,3.5104,0;10.4013,-10.0052,0;-.866,-3.5,0;3.4641,-8,0;-.866,-4.5,0;2.5981,-7.5,0;0,-6,0;.866,-6.5,0;-.866,-2.5,0;4.3301,-8.5,0;-.866,-5.5,0;1.7321,-7,0;.866,-1.5,0;6.0622,-7.5,0;-1.735,2.0001,0;1.735,2.0001,0;9.5279,-8.4975,0;7.7929,-11.5026,0;0,3.0104,0;9.5353,-10.5052,0;-.866,-1.5,0;5.1962,-9,0;-1.3001,.2469,0;1.3001,.2469,0;7.7921,-7.9975,0;6.4919,-10.2494,0;-1.482,-6.433,0;-1.982,-5.567,0;-2.1651,-6.25,0;1.799,-5.884,0;2.6651,-6.384,0;2.4821,-5.701,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;9.0249,-7.499,0;10.0249,-7.496,0;9.5235,-6.9975,0;6.6767,-11.5663,0;7.1741,-12.4338,0;6.4916,-12.2488,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;10.1513,-9.5722,0;10.6513,-10.4382,0;10.8343,-9.7552,0;-1.366,-3.5,0;-.366,-3.5,0;3.7141,-7.567,0;3.2141,-8.433,0;-.366,-4.5,0;-1.366,-4.5,0;2.3481,-7.933,0;2.8481,-7.067,0;-.25,-6.433,0;.25,-5.567,0;1.116,-6.067,0;.616,-6.933,0;-1.366,-2.5,0;-.366,-2.5,0;4.5801,-8.067,0;4.0801,-8.933,0;1.4821,-7.433,0;
Duplicates	DB13265_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13265_p7.sdf