CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01249_s0 (1473)

Formula C₃₅H₄₄I₆N₆O₁₅

MW 1550.19

InChIKey NBQNWMBBSKPBAY-MJFCMENWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 62

Number_Rings 2

Number_Bonds 107

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 0.34

logP -0.0233

PSA 339.09

MR 271.204

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.99653

PM7_Total_Energy_ev -11780.65175

PM7_Electronic_Energy_ev -141362.93387

PM7_Dipole_Debye 9.1657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 842.87

PM7_COSMO_Volue_cubic_ang 1166.25

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 3.273511756935271

OPENEYE_Name 5-[acetyl-[3-[~{N}-acetyl-3,5-bis[[(2~{S})-2,3-dihydroxypropyl]carbamoyl]-2,4,6-triiodo-anilino]-2-hydroxy-propyl]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)C)CC(CN(c2c(c(c(c(c2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)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(=O)C)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)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O

InChI 1/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)/f/h42-45H

InChI_3D 1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)/t15-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,26,27,28,29,30,17,18,31,32,33,34,35,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,57,58,59,60,61,62,36,37,38,39,40,41,48,49,50,51,46,47,52,53,54,55,56,42,43,44,45/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(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)(59,60,61,62)/gE:(1,2,3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s1;s2;s3;s4;;;s17;s18;;;;;;;;;;;s21s27;s22s28;s23s29;s24s30;s25s26;s13s21;s14s22;s15s23;s16s24;s5s17s25;s6s18s26;d13;d14;d15;d16;d17;d18;s27;s28;s29;s30;s31;s32;s33;s34;s35;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;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:;-.8675,1.5027,0;3.4818,8.0003,0;4.3493,6.4976,0;.8675,1.5027,0;2.6143,6.4976,0;-.8675,.4975,0;4.3493,7.5028,0;.8675,.4975,0;0,2.0104,0;2.6143,7.5028,0;3.4818,5.9899,0;0,-1,0;-1.735,2.0001,0;3.4818,9.0003,0;5.2168,6.0001,0;2.5995,1.4976,0;.8823,6.5027,0;3.467,1.995,0;.0148,6.0052,0;.866,-2.5,0;-3.467,1.995,0;2.6158,10.5003,0;6.9488,6.0052,0;1.7379,3.0001,0;1.7438,5.0001,0;.866,-4.5,0;-5.202,2.9899,0;2.6158,12.5003,0;8.6838,5.0104,0;.866,-3.5,0;-4.3345,2.4925,0;2.6158,11.5003,0;7.8163,5.5078,0;1.7409,4.0001,0;.866,-1.5,0;-2.5995,1.4976,0;2.6158,9.5003,0;6.0813,6.5027,0;1.735,2.0001,0;1.7468,6.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;4.3478,9.5003,0;5.2197,5.0001,0;2.5966,.4976,0;.8852,7.5027,0;.866,-5.5,0;-6.0695,3.4874,0;2.6158,13.5003,0;9.5513,4.5129,0;1.866,-3.5,0;-4.832,1.625,0;1.6158,11.5003,0;8.3138,6.3753,0;.7409,4.0031,0;-1.7328,-.0038,0;5.2146,8.004,0;1.7328,-.0038,0;0,3.0104,0;1.749,8.004,0;3.4818,4.9899,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-.234,6.439,0;.2635,5.5715,0;-.419,5.7565,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;3.1158,10.5003,0;2.1158,10.5003,0;6.7001,5.5715,0;7.1976,6.439,0;1.2379,3.0016,0;2.2379,2.9987,0;1.2439,5.0016,0;2.2438,4.9987,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;2.1158,12.5003,0;3.1158,12.5003,0;8.9326,5.4441,0;8.4351,4.5766,0;.366,-3.5,0;-4.0858,2.9262,0;3.1158,11.5003,0;7.5676,5.074,0;2.2409,3.9987,0;1.299,-1.25,0;-2.5981,.9976,0;2.1828,9.2503,0;6.0799,7.0027,0;1.299,-5.75,0;-6.5018,3.2361,0;2.1828,13.7503,0;9.9836,4.7642,0;2.116,-3.067,0;-4.5807,1.1927,0;1.3658,11.0673,0;8.0625,6.8076,0;.4922,4.4368,0;

Duplicates DB01249_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01249_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01249_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01249_s0.sdf

Formula	C₃₅H₄₄I₆N₆O₁₅
MW	1550.19
InChIKey	NBQNWMBBSKPBAY-MJFCMENWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	62
Number_Rings	2
Number_Bonds	107
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	0.34
logP	-0.0233
PSA	339.09
MR	271.204
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.99653
PM7_Total_Energy_ev	-11780.65175
PM7_Electronic_Energy_ev	-141362.93387
PM7_Dipole_Debye	9.1657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	842.87
PM7_COSMO_Volue_cubic_ang	1166.25
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	3.273511756935271
OPENEYE_Name	5-[acetyl-[3-[~{N}-acetyl-3,5-bis[[(2~{S})-2,3-dihydroxypropyl]carbamoyl]-2,4,6-triiodo-anilino]-2-hydroxy-propyl]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)C)CC(CN(c2c(c(c(c(c2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)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(=O)C)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)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O
InChI	1/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)/f/h42-45H
InChI_3D	1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)/t15-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,26,27,28,29,30,17,18,31,32,33,34,35,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,57,58,59,60,61,62,36,37,38,39,40,41,48,49,50,51,46,47,52,53,54,55,56,42,43,44,45/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(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)(59,60,61,62)/gE:(1,2,3,4)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s1;s2;s3;s4;;;s17;s18;;;;;;;;;;;s21s27;s22s28;s23s29;s24s30;s25s26;s13s21;s14s22;s15s23;s16s24;s5s17s25;s6s18s26;d13;d14;d15;d16;d17;d18;s27;s28;s29;s30;s31;s32;s33;s34;s35;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;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:;-.8675,1.5027,0;3.4818,8.0003,0;4.3493,6.4976,0;.8675,1.5027,0;2.6143,6.4976,0;-.8675,.4975,0;4.3493,7.5028,0;.8675,.4975,0;0,2.0104,0;2.6143,7.5028,0;3.4818,5.9899,0;0,-1,0;-1.735,2.0001,0;3.4818,9.0003,0;5.2168,6.0001,0;2.5995,1.4976,0;.8823,6.5027,0;3.467,1.995,0;.0148,6.0052,0;.866,-2.5,0;-3.467,1.995,0;2.6158,10.5003,0;6.9488,6.0052,0;1.7379,3.0001,0;1.7438,5.0001,0;.866,-4.5,0;-5.202,2.9899,0;2.6158,12.5003,0;8.6838,5.0104,0;.866,-3.5,0;-4.3345,2.4925,0;2.6158,11.5003,0;7.8163,5.5078,0;1.7409,4.0001,0;.866,-1.5,0;-2.5995,1.4976,0;2.6158,9.5003,0;6.0813,6.5027,0;1.735,2.0001,0;1.7468,6.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;4.3478,9.5003,0;5.2197,5.0001,0;2.5966,.4976,0;.8852,7.5027,0;.866,-5.5,0;-6.0695,3.4874,0;2.6158,13.5003,0;9.5513,4.5129,0;1.866,-3.5,0;-4.832,1.625,0;1.6158,11.5003,0;8.3138,6.3753,0;.7409,4.0031,0;-1.7328,-.0038,0;5.2146,8.004,0;1.7328,-.0038,0;0,3.0104,0;1.749,8.004,0;3.4818,4.9899,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-.234,6.439,0;.2635,5.5715,0;-.419,5.7565,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;3.1158,10.5003,0;2.1158,10.5003,0;6.7001,5.5715,0;7.1976,6.439,0;1.2379,3.0016,0;2.2379,2.9987,0;1.2439,5.0016,0;2.2438,4.9987,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;2.1158,12.5003,0;3.1158,12.5003,0;8.9326,5.4441,0;8.4351,4.5766,0;.366,-3.5,0;-4.0858,2.9262,0;3.1158,11.5003,0;7.5676,5.074,0;2.2409,3.9987,0;1.299,-1.25,0;-2.5981,.9976,0;2.1828,9.2503,0;6.0799,7.0027,0;1.299,-5.75,0;-6.5018,3.2361,0;2.1828,13.7503,0;9.9836,4.7642,0;2.116,-3.067,0;-4.5807,1.1927,0;1.3658,11.0673,0;8.0625,6.8076,0;.4922,4.4368,0;
Duplicates	DB01249_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01249_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01249_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01249_s0.sdf