CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12439_s0 (10202)

Formula C₃₃H₄₀I₆N₆O₁₅

MW 1522.14

InChIKey BFVVDRUCXCIALU-LBTHBGENNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 60

Number_Rings 2

Number_Bonds 101

Rotat_Bonds 37

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 21

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -0.1

logP 0.4683

PSA 339.09

MR 262.368

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.00044

PM7_Total_Energy_ev -11479.84623

PM7_Electronic_Energy_ev -138895.91332

PM7_Dipole_Debye 11.43488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 795.61

PM7_COSMO_Volue_cubic_ang 1132.6

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.5154550739957715

OPENEYE_Name 5-[[3-[3,5-bis[[(2~{S})-2,3-dihydroxypropyl]carbamoyl]-~{N}-formyl-2,4,6-triiodo-anilino]-2-hydroxy-propyl]-formyl-amino]-~{N}1,~{N}3-bis[(2~{S})-2,3-dihydroxypropyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide

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

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

InChI 1/C33H40I6N6O15/c34-22-18(30(57)40-1-13(52)7-46)24(36)28(25(37)19(22)31(58)41-2-14(53)8-47)44(11-50)5-17(56)6-45(12-51)29-26(38)20(32(59)42-3-15(54)9-48)23(35)21(27(29)39)33(60)43-4-16(55)10-49/h11-17,46-49,52-56H,1-10H2,(H,40,57)(H,41,58)(H,42,59)(H,43,60)/f/h40-43H

InChI_3D 1S/C33H40I6N6O15/c34-22-18(30(57)40-1-13(52)7-46)24(36)28(25(37)19(22)31(58)41-2-14(53)8-47)44(11-50)5-17(56)6-45(12-51)29-26(38)20(32(59)42-3-15(54)9-48)23(35)21(27(29)39)33(60)43-4-16(55)10-49/h11-17,46-49,52-56H,1-10H2,(H,40,57)(H,41,58)(H,42,59)(H,43,60)/t13-,14-,15-,16-/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,26,27,28,13,14,29,30,31,32,33,1,2,3,4,7,8,9,10,11,12,5,6,15,16,17,18,55,56,57,58,59,60,34,35,36,37,38,39,46,47,48,49,40,41,50,51,52,53,54,42,43,44,45/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(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)(57,58,59,60)/gE:(1,2,3,4)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;s1;s2;s3;s4;;;;;;;;;;;s19s25;s20s26;s21s27;s22s28;s23s24;s15s19;s16s20;s17s21;s18s22;s5s13s23;s6s14s24;d13;d14;d15;d16;d17;d18;s25;s26;s27;s28;s29;s30;s31;s32;s33;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:;-.8675,1.5027,0;.0236,8.0105,0;-.8527,6.5129,0;.8675,1.5027,0;.8823,6.5027,0;-.8675,.4975,0;-.8468,7.5181,0;.8675,.4975,0;0,2.0104,0;.8882,7.5079,0;.0118,6.0001,0;2.5995,1.4976,0;2.6143,6.4976,0;0,-1,0;-1.735,2.0001,0;.0295,9.0105,0;-1.7231,6.0206,0;.866,-2.5,0;-3.467,1.995,0;.9044,10.5053,0;-3.4551,6.0359,0;1.7379,3.0001,0;1.7438,5.0001,0;.866,-4.5,0;-5.202,2.9899,0;.9162,12.5053,0;-5.196,5.0513,0;.866,-3.5,0;-4.3345,2.4925,0;.9103,11.5053,0;-4.3255,5.5436,0;1.7409,4.0001,0;.866,-1.5,0;-2.5995,1.4976,0;.8985,9.5053,0;-2.5847,6.5282,0;1.735,2.0001,0;1.7468,6.0001,0;2.5966,.4976,0;2.6172,7.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;-.8335,9.5156,0;-1.732,5.0206,0;.866,-5.5,0;-6.0695,3.4874,0;.9221,13.5053,0;-6.0664,4.559,0;1.866,-3.5,0;-4.832,1.625,0;1.9103,11.4994,0;-4.8179,6.414,0;2.7409,3.9972,0;-1.7328,-.0038,0;-1.7091,8.0245,0;1.7328,-.0038,0;0,3.0104,0;1.7564,8.004,0;.0059,5.0001,0;3.0333,1.7463,0;3.0466,6.2463,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;.4044,10.5083,0;1.4044,10.5024,0;-3.209,5.6007,0;-3.7013,6.4711,0;2.2379,2.9987,0;1.2379,3.0016,0;2.2438,4.9987,0;1.2438,5.0016,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;1.4162,12.5023,0;.4162,12.5082,0;-5.4421,5.4865,0;-4.9498,4.6161,0;.366,-3.5,0;-4.0858,2.9262,0;.4103,11.5083,0;-4.0794,5.1084,0;1.2409,4.0016,0;1.299,-1.25,0;-2.5981,.9976,0;1.33,9.2528,0;-2.5803,7.0282,0;1.299,-5.75,0;-6.5018,3.2361,0;1.3566,13.7527,0;-6.4972,4.8128,0;2.116,-3.067,0;-4.5807,1.1927,0;2.1577,11.0649,0;-4.564,6.8448,0;2.9896,3.5634,0;

Duplicates DB12439_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12439_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12439_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12439_s0.sdf

Formula	C₃₃H₄₀I₆N₆O₁₅
MW	1522.14
InChIKey	BFVVDRUCXCIALU-LBTHBGENNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	60
Number_Rings	2
Number_Bonds	101
Rotat_Bonds	37
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	21
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-0.1
logP	0.4683
PSA	339.09
MR	262.368
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.00044
PM7_Total_Energy_ev	-11479.84623
PM7_Electronic_Energy_ev	-138895.91332
PM7_Dipole_Debye	11.43488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	795.61
PM7_COSMO_Volue_cubic_ang	1132.6
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.5154550739957715
OPENEYE_Name	5-[[3-[3,5-bis[[(2~{S})-2,3-dihydroxypropyl]carbamoyl]-~{N}-formyl-2,4,6-triiodo-anilino]-2-hydroxy-propyl]-formyl-amino]-~{N}1,~{N}3-bis[(2~{S})-2,3-dihydroxypropyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide
SMILES	c1(c(c(c(c(c1I)N(C=O)CC(CN(c2c(c(c(c(c2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C=O)O)I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O
Canonical_SMILES	OC[C@H](CNC(=O)c1c(I)c(N(C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C=O)O)C=O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O
InChI	1/C33H40I6N6O15/c34-22-18(30(57)40-1-13(52)7-46)24(36)28(25(37)19(22)31(58)41-2-14(53)8-47)44(11-50)5-17(56)6-45(12-51)29-26(38)20(32(59)42-3-15(54)9-48)23(35)21(27(29)39)33(60)43-4-16(55)10-49/h11-17,46-49,52-56H,1-10H2,(H,40,57)(H,41,58)(H,42,59)(H,43,60)/f/h40-43H
InChI_3D	1S/C33H40I6N6O15/c34-22-18(30(57)40-1-13(52)7-46)24(36)28(25(37)19(22)31(58)41-2-14(53)8-47)44(11-50)5-17(56)6-45(12-51)29-26(38)20(32(59)42-3-15(54)9-48)23(35)21(27(29)39)33(60)43-4-16(55)10-49/h11-17,46-49,52-56H,1-10H2,(H,40,57)(H,41,58)(H,42,59)(H,43,60)/t13-,14-,15-,16-/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,26,27,28,13,14,29,30,31,32,33,1,2,3,4,7,8,9,10,11,12,5,6,15,16,17,18,55,56,57,58,59,60,34,35,36,37,38,39,46,47,48,49,40,41,50,51,52,53,54,42,43,44,45/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(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)(57,58,59,60)/gE:(1,2,3,4)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;s1;s2;s3;s4;;;;;;;;;;;s19s25;s20s26;s21s27;s22s28;s23s24;s15s19;s16s20;s17s21;s18s22;s5s13s23;s6s14s24;d13;d14;d15;d16;d17;d18;s25;s26;s27;s28;s29;s30;s31;s32;s33;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:;-.8675,1.5027,0;.0236,8.0105,0;-.8527,6.5129,0;.8675,1.5027,0;.8823,6.5027,0;-.8675,.4975,0;-.8468,7.5181,0;.8675,.4975,0;0,2.0104,0;.8882,7.5079,0;.0118,6.0001,0;2.5995,1.4976,0;2.6143,6.4976,0;0,-1,0;-1.735,2.0001,0;.0295,9.0105,0;-1.7231,6.0206,0;.866,-2.5,0;-3.467,1.995,0;.9044,10.5053,0;-3.4551,6.0359,0;1.7379,3.0001,0;1.7438,5.0001,0;.866,-4.5,0;-5.202,2.9899,0;.9162,12.5053,0;-5.196,5.0513,0;.866,-3.5,0;-4.3345,2.4925,0;.9103,11.5053,0;-4.3255,5.5436,0;1.7409,4.0001,0;.866,-1.5,0;-2.5995,1.4976,0;.8985,9.5053,0;-2.5847,6.5282,0;1.735,2.0001,0;1.7468,6.0001,0;2.5966,.4976,0;2.6172,7.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;-.8335,9.5156,0;-1.732,5.0206,0;.866,-5.5,0;-6.0695,3.4874,0;.9221,13.5053,0;-6.0664,4.559,0;1.866,-3.5,0;-4.832,1.625,0;1.9103,11.4994,0;-4.8179,6.414,0;2.7409,3.9972,0;-1.7328,-.0038,0;-1.7091,8.0245,0;1.7328,-.0038,0;0,3.0104,0;1.7564,8.004,0;.0059,5.0001,0;3.0333,1.7463,0;3.0466,6.2463,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;.4044,10.5083,0;1.4044,10.5024,0;-3.209,5.6007,0;-3.7013,6.4711,0;2.2379,2.9987,0;1.2379,3.0016,0;2.2438,4.9987,0;1.2438,5.0016,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;1.4162,12.5023,0;.4162,12.5082,0;-5.4421,5.4865,0;-4.9498,4.6161,0;.366,-3.5,0;-4.0858,2.9262,0;.4103,11.5083,0;-4.0794,5.1084,0;1.2409,4.0016,0;1.299,-1.25,0;-2.5981,.9976,0;1.33,9.2528,0;-2.5803,7.0282,0;1.299,-5.75,0;-6.5018,3.2361,0;1.3566,13.7527,0;-6.4972,4.8128,0;2.116,-3.067,0;-4.5807,1.1927,0;2.1577,11.0649,0;-4.564,6.8448,0;2.9896,3.5634,0;
Duplicates	DB12439_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12439_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12439_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12439_s0.sdf