CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11184_p7 (9058)

Formula C₃₀H₂₄N₂O₁₃

MW 620.53

InChIKey DEGAKNSWVGKMLS-QWTLKLCINA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 73

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -8.76

logP -1.226

PSA 234.07

MR 152.526

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -491.75567

PM7_Total_Energy_ev -8221.87781

PM7_Electronic_Energy_ev -81126.56746

PM7_Dipole_Debye 21.01068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.8

PM7_LUMO_Energy_ev 2.753

PM7_COSMO_Area_square_ang 527.39

PM7_COSMO_Volue_cubic_ang 685.45

PM7_Electron_Affinity_ev -2.753

PM7_Ionization_Energy_ev 4.8

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -1.0235

PM7_Electronigativity_ev 1.0235

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 0.1386935323712432

OPENEYE_Name 2-[[7'-[[bis(carboxylatomethyl)ammonio]methyl]-3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxylatomethyl)ammonio]acetate

SMILES c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)O)C[NH+](CC(=O)[O-])CC(=O)[O-])O)C[NH+](CC(=O)[O-])CC(=O)[O-]

Canonical_SMILES OC(=O)C[NH+](Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)C[NH+](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)/p-2/fC30H24N2O13/h31-32H/q-2

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)/p+2

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:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/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;-3.0938,.8283,0;-4.358,-2.0703,0;6.6266,-4.7885,0;5.3906,-.9843,0;1.6691,-2.4752,0;-2.2766,-1.2531,0;5.0575,-3.1954,0;-2.3506,.1592,0;-3.6889,-1.3271,0;6.3176,-3.8375,0;5.6996,-1.9354,0;-3.0198,-.584,0;6.0086,-2.8864,0;3.2213,-.4048,0;-4.0448,.5193,0;-4.049,-3.0213,0;7.6048,-4.9964,0;4.4124,-.7764,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-2.8859,1.8064,0;-5.3362,-1.8624,0;5.9575,-5.5317,0;6.0597,-.2412,0;-.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;-1.9421,-.8815,0;-2.6112,-1.6247,0;5.212,-3.671,0;4.903,-2.7199,0;-1.9791,-.1754,0;-2.0161,.5307,0;-3.3173,-1.6617,0;-4.0605,-.9926,0;6.7931,-3.683,0;5.8421,-3.992,0;5.224,-2.0899,0;6.1751,-1.7808,0;-2.2391,-4.2003,0;5.1172,-4.9972,0;-3.3913,-.2494,0;6.4841,-2.7319,0;

Duplicates DB11184_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p7.sdf

Formula	C₃₀H₂₄N₂O₁₃
MW	620.53
InChIKey	DEGAKNSWVGKMLS-QWTLKLCINA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	73
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-8.76
logP	-1.226
PSA	234.07
MR	152.526
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-491.75567
PM7_Total_Energy_ev	-8221.87781
PM7_Electronic_Energy_ev	-81126.56746
PM7_Dipole_Debye	21.01068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.8
PM7_LUMO_Energy_ev	2.753
PM7_COSMO_Area_square_ang	527.39
PM7_COSMO_Volue_cubic_ang	685.45
PM7_Electron_Affinity_ev	-2.753
PM7_Ionization_Energy_ev	4.8
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-1.0235
PM7_Electronigativity_ev	1.0235
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	0.1386935323712432
OPENEYE_Name	2-[[7'-[[bis(carboxylatomethyl)ammonio]methyl]-3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxylatomethyl)ammonio]acetate
SMILES	c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)O)C[NH+](CC(=O)[O-])CC(=O)[O-])O)C[NH+](CC(=O)[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)C[NH+](Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)C[NH+](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)/p-2/fC30H24N2O13/h31-32H/q-2
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)/p+2
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:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/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;-3.0938,.8283,0;-4.358,-2.0703,0;6.6266,-4.7885,0;5.3906,-.9843,0;1.6691,-2.4752,0;-2.2766,-1.2531,0;5.0575,-3.1954,0;-2.3506,.1592,0;-3.6889,-1.3271,0;6.3176,-3.8375,0;5.6996,-1.9354,0;-3.0198,-.584,0;6.0086,-2.8864,0;3.2213,-.4048,0;-4.0448,.5193,0;-4.049,-3.0213,0;7.6048,-4.9964,0;4.4124,-.7764,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-2.8859,1.8064,0;-5.3362,-1.8624,0;5.9575,-5.5317,0;6.0597,-.2412,0;-.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;-1.9421,-.8815,0;-2.6112,-1.6247,0;5.212,-3.671,0;4.903,-2.7199,0;-1.9791,-.1754,0;-2.0161,.5307,0;-3.3173,-1.6617,0;-4.0605,-.9926,0;6.7931,-3.683,0;5.8421,-3.992,0;5.224,-2.0899,0;6.1751,-1.7808,0;-2.2391,-4.2003,0;5.1172,-4.9972,0;-3.3913,-.2494,0;6.4841,-2.7319,0;
Duplicates	DB11184_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11184_p7.sdf