CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11184_p0 (9057)

Formula C₃₀H₂₆N₂O₁₃

MW 622.54

InChIKey DEGAKNSWVGKMLS-BMKVMRMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 15

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -11.6

logP 1.6082

PSA 231.67

MR 150.011

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.61593

PM7_Total_Energy_ev -8246.67561

PM7_Electronic_Energy_ev -83567.9166

PM7_Dipole_Debye 7.33363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 514.25

PM7_COSMO_Volue_cubic_ang 695.2

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.772998740775448

OPENEYE_Name 2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetic acid

SMILES c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)O)CN(CC(=O)O)CC(=O)O)O)CN(CC(=O)O)CC(=O)O

Canonical_SMILES OC(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)CC(=O)O)CC(=O)O

InChI 1/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/f/h35,37,39,41H

InChI_3D 1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,25,26,27,28,29,30,13,14,9,10,11,12,17,18,15,16,20,21,22,23,19,24,31,32,40,41,34,42,35,43,36,44,37,45,33,38,39/E:(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26,27,28)(31,32)(33,34)(35,36,37,38,39,40,41,42)/gE:(1,2,3,4)/F:1,2,3,4,5,6,7,8,25,26,27,28,29,30,13,14,9,10,11,12,17,18,15,16,20,21,22,23,19,24,31,32,40,41,42,34,43,35,44,36,45,37,33,38,39/E:(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26,27,28)(31,32)(33,34)(35,37,39,41)(36,38,40,42)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5;d6;s5;s6;d7s11;d8s12;s7d13;s8d14;s9;;;;;s10s11s12;s13;s14;s20;s21;s22;s23;s25s27s28;s26s29s30;d19;d20;d21;d22;d23;s15s16;s19s24;s17;s18;s20;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s40;s41;s42;s43;s44;s45;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;-.9761,-2.4241,0;4.1065,-3.5044,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;2.4781,-1.0739,0;-4.9219,-1.202,0;-2.6039,1.3723,0;6.4244,-.9301,0;7.4949,-4.2247,0;1.6691,-2.4752,0;-2.2766,-1.2531,0;5.0575,-3.1954,0;-3.9708,-.893,0;-2.8119,.3942,0;6.2165,-1.9083,0;6.7517,-3.5555,0;-3.0198,-.584,0;6.0086,-2.8864,0;3.2213,-.4048,0;-5.665,-.5329,0;-1.6529,1.6813,0;7.3755,-.6211,0;7.287,-5.2028,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-5.1298,-2.1802,0;-3.3471,2.0414,0;5.6813,-.261,0;8.4459,-3.9157,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-.5449,-4.5604,0;2.8436,-5.2807,0;-2.6112,-1.6247,0;-1.9421,-.8815,0;4.903,-2.7199,0;5.212,-3.671,0;-4.1253,-.4175,0;-3.8163,-1.3685,0;-2.3228,.2902,0;-3.3009,.4981,0;6.7056,-2.0122,0;5.7274,-1.8043,0;6.4172,-3.9271,0;7.0863,-3.184,0;-2.2391,-4.2003,0;5.1172,-4.9972,0;-5.6053,-2.3347,0;-3.2431,2.5305,0;5.7852,.2281,0;8.8175,-4.2502,0;

Duplicates DB11184_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p0.sdf

Formula	C₃₀H₂₆N₂O₁₃
MW	622.54
InChIKey	DEGAKNSWVGKMLS-BMKVMRMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	15
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-11.6
logP	1.6082
PSA	231.67
MR	150.011
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.61593
PM7_Total_Energy_ev	-8246.67561
PM7_Electronic_Energy_ev	-83567.9166
PM7_Dipole_Debye	7.33363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	514.25
PM7_COSMO_Volue_cubic_ang	695.2
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.772998740775448
OPENEYE_Name	2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetic acid
SMILES	c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)O)CN(CC(=O)O)CC(=O)O)O)CN(CC(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)CC(=O)O)CC(=O)O
InChI	1/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/f/h35,37,39,41H
InChI_3D	1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,25,26,27,28,29,30,13,14,9,10,11,12,17,18,15,16,20,21,22,23,19,24,31,32,40,41,34,42,35,43,36,44,37,45,33,38,39/E:(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26,27,28)(31,32)(33,34)(35,36,37,38,39,40,41,42)/gE:(1,2,3,4)/F:1,2,3,4,5,6,7,8,25,26,27,28,29,30,13,14,9,10,11,12,17,18,15,16,20,21,22,23,19,24,31,32,40,41,42,34,43,35,44,36,45,37,33,38,39/E:(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26,27,28)(31,32)(33,34)(35,37,39,41)(36,38,40,42)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5;d6;s5;s6;d7s11;d8s12;s7d13;s8d14;s9;;;;;s10s11s12;s13;s14;s20;s21;s22;s23;s25s27s28;s26s29s30;d19;d20;d21;d22;d23;s15s16;s19s24;s17;s18;s20;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s40;s41;s42;s43;s44;s45;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;-.9761,-2.4241,0;4.1065,-3.5044,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;2.4781,-1.0739,0;-4.9219,-1.202,0;-2.6039,1.3723,0;6.4244,-.9301,0;7.4949,-4.2247,0;1.6691,-2.4752,0;-2.2766,-1.2531,0;5.0575,-3.1954,0;-3.9708,-.893,0;-2.8119,.3942,0;6.2165,-1.9083,0;6.7517,-3.5555,0;-3.0198,-.584,0;6.0086,-2.8864,0;3.2213,-.4048,0;-5.665,-.5329,0;-1.6529,1.6813,0;7.3755,-.6211,0;7.287,-5.2028,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-5.1298,-2.1802,0;-3.3471,2.0414,0;5.6813,-.261,0;8.4459,-3.9157,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-.5449,-4.5604,0;2.8436,-5.2807,0;-2.6112,-1.6247,0;-1.9421,-.8815,0;4.903,-2.7199,0;5.212,-3.671,0;-4.1253,-.4175,0;-3.8163,-1.3685,0;-2.3228,.2902,0;-3.3009,.4981,0;6.7056,-2.0122,0;5.7274,-1.8043,0;6.4172,-3.9271,0;7.0863,-3.184,0;-2.2391,-4.2003,0;5.1172,-4.9972,0;-5.6053,-2.3347,0;-3.2431,2.5305,0;5.7852,.2281,0;8.8175,-4.2502,0;
Duplicates	DB11184_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p0.sdf