CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09487_s0 (9002)

Formula C₃₇H₄₈I₆N₆O₁₈

MW 1626.24

InChIKey XUHXFSYUBXNTHU-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 67

Number_Rings 2

Number_Bonds 116

Rotat_Bonds 42

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 24

HB_Donor 16

HB_Acceptor 18

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -1.05

logP -2.3307

PSA 399.78

MR 284.303

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -637.47883

PM7_Total_Energy_ev -12964.97752

PM7_Electronic_Energy_ev -179814.20343

PM7_Dipole_Debye 14.3043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 749.16

PM7_COSMO_Volue_cubic_ang 1254.19

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 3.5354558265582656

OPENEYE_Name 5-[[3-[3,5-bis[[(1~{R},2~{R})-2,3-dihydroxy-1-(hydroxymethyl)propyl]carbamoyl]-2,4,6-triiodo-~{N}-methyl-anilino]-3-oxo-propanoyl]-methyl-amino]-~{N}1,~{N}3-bis[(1~{R},2~{R})-2,3-dihydroxy-1-(hydroxymethyl)propyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide

SMILES c1(c(c(c(c(c1I)N(C(=O)CC(=O)N(c2c(c(c(c(c2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C)C)I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O

Canonical_SMILES OC[C@H]([C@H](CO)O)NC(=O)c1c(I)c(N(C(=O)CC(=O)N(c2c(I)c(C(=O)N[C@@H]([C@H](CO)O)CO)c(c(c2I)C(=O)N[C@@H]([C@H](CO)O)CO)I)C)C)c(c(c1I)C(=O)N[C@@H]([C@H](CO)O)CO)I

InChI 1/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)/f/h44-47H

InChI_3D 1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)/t12-,13-,14-,15-,16+,17+,18+,19+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,62,63,64,65,66,67,38,39,40,41,42,43,50,51,52,53,54,55,56,57,58,59,60,61,48,49,44,45,46,47/E:(1,2)(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)(40,41,42,43)(44,45,46,47)(48,49)(50,51,52,53)(54,55,56,57)(58,59,60,61)(62,63)(64,65,66,67)/gE:(1,2,3,4)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s1;s2;s3;s4;;;;;s17s18;;;;;;;;;s22;s23;s24;s25;s26s30;s27s31;s28s32;s29s33;s13s30;s14s31;s15s32;s16s33;s5s17s19;s6s18s20;d13;d14;d15;d16;d17;d18;s22;s23;s24;s25;s26;s27;s28;s29;s34;s35;s36;s37;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:;-.8675,1.5027,0;6.0615,-1.2627,0;4.3264,-1.2626,0;.8675,1.5027,0;5.1939,.2399,0;-.8675,.4975,0;5.197,-1.7652,0;.8675,.4975,0;0,2.0104,0;6.0644,-.2627,0;4.3205,-.2575,0;0,-1.75,0;-1.735,2.0001,0;6.9276,-1.7627,0;3.4619,-1.7652,0;2.5995,1.4976,0;4.3345,2.4925,0;1.7379,3.0001,0;6.0666,2.4874,0;3.467,1.995,0;.134,-3.25,0;-2.9696,2.8625,0;8.2936,-2.3967,0;2.0977,-2.4032,0;-2.866,-3.25,0;-4.4619,.26,0;6.7936,-4.9947,0;3.6054,-4.9968,0;-.866,-3.25,0;-3.467,1.995,0;7.7936,-3.2627,0;2.6003,-3.2677,0;-1.866,-3.25,0;-3.9645,1.1275,0;7.2936,-4.1287,0;3.1028,-4.1323,0;-.866,-2.25,0;-2.5995,1.4976,0;6.9276,-2.7627,0;3.4648,-2.7652,0;1.735,2.0001,0;5.1991,1.9899,0;.866,-2.25,0;-1.7379,3.0001,0;7.7936,-1.2627,0;2.5944,-1.2677,0;2.5966,.4976,0;4.3375,3.4925,0;.134,-4.25,0;-2.4722,3.73,0;8.7936,-1.5306,0;1.5952,-1.5386,0;-3.866,-3.25,0;-4.9594,-.6075,0;6.2936,-5.8608,0;4.1079,-5.8614,0;-1.866,-4.25,0;-4.832,1.625,0;8.1596,-4.6287,0;2.2383,-4.6348,0;-1.7328,-.0038,0;5.1984,-2.7652,0;1.7328,-.0038,0;0,3.0104,0;6.9312,.2361,0;3.4545,.2425,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;6.3153,2.0536,0;5.8179,2.9211,0;6.5003,2.7361,0;3.7158,1.5613,0;3.2183,2.4288,0;.134,-2.75,0;.634,-3.25,0;-3.4033,3.1113,0;-2.5358,2.6138,0;8.7266,-2.6467,0;7.8606,-2.1467,0;1.6655,-2.6545,0;2.53,-2.1519,0;-2.866,-2.75,0;-2.866,-3.75,0;-4.0282,.0113,0;-4.8957,.5088,0;6.3606,-4.7447,0;7.2266,-5.2447,0;4.0377,-4.7455,0;3.1731,-5.2481,0;-.866,-3.75,0;-3.9008,2.2438,0;8.2266,-3.5127,0;2.168,-3.519,0;-1.866,-2.75,0;-3.5307,.8788,0;6.8606,-3.8787,0;3.5351,-3.881,0;-1.299,-2,0;-2.5981,.9976,0;6.4946,-3.0127,0;3.8986,-3.0139,0;.567,-4.5,0;-2.7234,4.1623,0;9.2936,-1.5306,0;1.0952,-1.5401,0;-4.116,-2.817,0;-4.7081,-1.0397,0;5.7936,-5.8608,0;4.6079,-5.8599,0;-2.299,-4.5,0;-5.2643,1.3737,0;8.1596,-5.1287,0;2.2398,-5.1348,0;

Duplicates DB09487_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09487_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09487_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09487_s0.sdf

Formula	C₃₇H₄₈I₆N₆O₁₈
MW	1626.24
InChIKey	XUHXFSYUBXNTHU-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	67
Number_Rings	2
Number_Bonds	116
Rotat_Bonds	42
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	24
HB_Donor	16
HB_Acceptor	18
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-1.05
logP	-2.3307
PSA	399.78
MR	284.303
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-637.47883
PM7_Total_Energy_ev	-12964.97752
PM7_Electronic_Energy_ev	-179814.20343
PM7_Dipole_Debye	14.3043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	749.16
PM7_COSMO_Volue_cubic_ang	1254.19
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	3.5354558265582656
OPENEYE_Name	5-[[3-[3,5-bis[[(1~{R},2~{R})-2,3-dihydroxy-1-(hydroxymethyl)propyl]carbamoyl]-2,4,6-triiodo-~{N}-methyl-anilino]-3-oxo-propanoyl]-methyl-amino]-~{N}1,~{N}3-bis[(1~{R},2~{R})-2,3-dihydroxy-1-(hydroxymethyl)propyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide
SMILES	c1(c(c(c(c(c1I)N(C(=O)CC(=O)N(c2c(c(c(c(c2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C)C)I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O
Canonical_SMILES	OC[C@H]([C@H](CO)O)NC(=O)c1c(I)c(N(C(=O)CC(=O)N(c2c(I)c(C(=O)N[C@@H]([C@H](CO)O)CO)c(c(c2I)C(=O)N[C@@H]([C@H](CO)O)CO)I)C)C)c(c(c1I)C(=O)N[C@@H]([C@H](CO)O)CO)I
InChI	1/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)/f/h44-47H
InChI_3D	1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)/t12-,13-,14-,15-,16+,17+,18+,19+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,62,63,64,65,66,67,38,39,40,41,42,43,50,51,52,53,54,55,56,57,58,59,60,61,48,49,44,45,46,47/E:(1,2)(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)(40,41,42,43)(44,45,46,47)(48,49)(50,51,52,53)(54,55,56,57)(58,59,60,61)(62,63)(64,65,66,67)/gE:(1,2,3,4)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s1;s2;s3;s4;;;;;s17s18;;;;;;;;;s22;s23;s24;s25;s26s30;s27s31;s28s32;s29s33;s13s30;s14s31;s15s32;s16s33;s5s17s19;s6s18s20;d13;d14;d15;d16;d17;d18;s22;s23;s24;s25;s26;s27;s28;s29;s34;s35;s36;s37;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:;-.8675,1.5027,0;6.0615,-1.2627,0;4.3264,-1.2626,0;.8675,1.5027,0;5.1939,.2399,0;-.8675,.4975,0;5.197,-1.7652,0;.8675,.4975,0;0,2.0104,0;6.0644,-.2627,0;4.3205,-.2575,0;0,-1.75,0;-1.735,2.0001,0;6.9276,-1.7627,0;3.4619,-1.7652,0;2.5995,1.4976,0;4.3345,2.4925,0;1.7379,3.0001,0;6.0666,2.4874,0;3.467,1.995,0;.134,-3.25,0;-2.9696,2.8625,0;8.2936,-2.3967,0;2.0977,-2.4032,0;-2.866,-3.25,0;-4.4619,.26,0;6.7936,-4.9947,0;3.6054,-4.9968,0;-.866,-3.25,0;-3.467,1.995,0;7.7936,-3.2627,0;2.6003,-3.2677,0;-1.866,-3.25,0;-3.9645,1.1275,0;7.2936,-4.1287,0;3.1028,-4.1323,0;-.866,-2.25,0;-2.5995,1.4976,0;6.9276,-2.7627,0;3.4648,-2.7652,0;1.735,2.0001,0;5.1991,1.9899,0;.866,-2.25,0;-1.7379,3.0001,0;7.7936,-1.2627,0;2.5944,-1.2677,0;2.5966,.4976,0;4.3375,3.4925,0;.134,-4.25,0;-2.4722,3.73,0;8.7936,-1.5306,0;1.5952,-1.5386,0;-3.866,-3.25,0;-4.9594,-.6075,0;6.2936,-5.8608,0;4.1079,-5.8614,0;-1.866,-4.25,0;-4.832,1.625,0;8.1596,-4.6287,0;2.2383,-4.6348,0;-1.7328,-.0038,0;5.1984,-2.7652,0;1.7328,-.0038,0;0,3.0104,0;6.9312,.2361,0;3.4545,.2425,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;6.3153,2.0536,0;5.8179,2.9211,0;6.5003,2.7361,0;3.7158,1.5613,0;3.2183,2.4288,0;.134,-2.75,0;.634,-3.25,0;-3.4033,3.1113,0;-2.5358,2.6138,0;8.7266,-2.6467,0;7.8606,-2.1467,0;1.6655,-2.6545,0;2.53,-2.1519,0;-2.866,-2.75,0;-2.866,-3.75,0;-4.0282,.0113,0;-4.8957,.5088,0;6.3606,-4.7447,0;7.2266,-5.2447,0;4.0377,-4.7455,0;3.1731,-5.2481,0;-.866,-3.75,0;-3.9008,2.2438,0;8.2266,-3.5127,0;2.168,-3.519,0;-1.866,-2.75,0;-3.5307,.8788,0;6.8606,-3.8787,0;3.5351,-3.881,0;-1.299,-2,0;-2.5981,.9976,0;6.4946,-3.0127,0;3.8986,-3.0139,0;.567,-4.5,0;-2.7234,4.1623,0;9.2936,-1.5306,0;1.0952,-1.5401,0;-4.116,-2.817,0;-4.7081,-1.0397,0;5.7936,-5.8608,0;4.6079,-5.8599,0;-2.299,-4.5,0;-5.2643,1.3737,0;8.1596,-5.1287,0;2.2398,-5.1348,0;
Duplicates	DB09487_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09487_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09487_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09487_s0.sdf