CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177740_s0 (94000)

Formula C₃₁H₃₆I₆N₆O₁₄

MW 1478.08

InChIKey DLPPIGPJCKKVBA-MWIPSNTFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 57

Number_Rings 2

Number_Bonds 94

Rotat_Bonds 32

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 20

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -0.71

logP 0.3231

PSA 346.84

MR 250.626

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.99381

PM7_Total_Energy_ev -10885.43809

PM7_Electronic_Energy_ev -135618.77795

PM7_Dipole_Debye 3.92409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -2.064

PM7_COSMO_Area_square_ang 652.34

PM7_COSMO_Volue_cubic_ang 1060.11

PM7_Electron_Affinity_ev 2.064

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -5.711

PM7_Electronigativity_ev 5.711

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 4.471554839594187

OPENEYE_Name 5-[[3-[3-carbamoyl-~{N}-[(2~{R})-2,3-dihydroxypropyl]-5-[[(2~{R})-2,3-dihydroxypropyl]carbamoyl]-2,4,6-triiodo-anilino]-3-oxo-propanoyl]-[(2~{R})-2,3-dihydroxypropyl]amino]-~{N}3-[(2~{R})-2,3-dihydroxypropyl]-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)NCC(CO)O)I)C(=O)N)I)CC(CO)O)CC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)N

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

InChI 1/C31H36I6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)/f/h40-41H,38-39H2

InChI_3D 1S/C31H36I6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)/t10-,11-,12-,13-/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,26,27,28,29,30,31,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,52,53,54,55,56,57,32,33,34,35,36,37,44,45,46,47,48,49,50,51,42,43,38,39,40,41/E:(2,3)(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)/gE:(1,2)(3,4)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;;;s17s18;;;;;;;;;s20s24;s21s25;s22s26;s23s27;s13;s14;s15s20;s16s21;s5s17s22;s6s18s23;d13;d14;d15;d16;d17;d18;s24;s25;s26;s27;s28;s29;s30;s31;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s35;s44;s45;s46;s47;s48;s49;s50;s51;/rC:;6.9341,3.9901,0;-.8675,1.5027,0;7.8016,2.4874,0;.8675,1.5027,0;6.0666,2.4874,0;-.8675,.4975,0;7.8016,3.4926,0;.8675,.4975,0;6.0666,3.4926,0;0,2.0104,0;6.9341,1.9797,0;0,-1,0;6.9341,4.9901,0;-1.735,2.0001,0;8.6691,1.9899,0;2.5995,1.4976,0;4.3345,2.4925,0;3.467,1.995,0;-3.467,1.995,0;10.4011,1.995,0;1.7379,3.0001,0;5.1961,.9899,0;-5.202,2.9899,0;12.1361,1.0002,0;1.7438,5.0001,0;5.1902,-1.0101,0;-4.3345,2.4925,0;11.2686,1.4976,0;1.7409,4.0001,0;5.1932,-.0101,0;-.866,-1.5,0;6.0681,5.4901,0;-2.5995,1.4976,0;9.5336,2.4925,0;1.735,2.0001,0;5.1991,1.9899,0;.866,-1.5,0;7.8001,5.4901,0;-1.7379,3.0001,0;8.672,.9899,0;2.5966,.4976,0;4.3375,3.4925,0;-6.0695,3.4874,0;13.0036,.5027,0;1.7468,6.0001,0;5.1873,-2.0101,0;-4.832,1.625,0;11.7661,2.3651,0;2.7409,3.9972,0;4.1932,-.0071,0;-1.7328,-.0038,0;8.6669,3.9938,0;1.7328,-.0038,0;5.2013,3.9938,0;0,3.0104,0;6.9341,.9797,0;3.7158,1.5613,0;3.2183,2.4288,0;-3.2183,2.4288,0;-3.7158,1.5613,0;10.1524,1.5613,0;10.6498,2.4288,0;2.2379,2.9987,0;1.2379,3.0016,0;4.6961,.9914,0;5.6961,.9885,0;-5.4508,2.5562,0;-4.9533,3.4237,0;12.3848,1.4339,0;11.8874,.5664,0;2.2438,4.9987,0;1.2438,5.0016,0;4.6902,-1.0086,0;5.6902,-1.0115,0;-4.0858,2.9262,0;11.0199,1.0638,0;1.2409,4.0016,0;5.6932,-.0115,0;-.866,-2,0;-1.299,-1.25,0;5.635,5.2401,0;6.0681,5.9901,0;-2.5981,.9976,0;9.5321,2.9925,0;-6.5018,3.2361,0;13.4359,.754,0;2.1805,6.2488,0;4.7535,-2.2588,0;-4.5807,1.1927,0;11.5148,2.7974,0;2.9896,3.5634,0;3.9445,.4266,0;

Duplicates ChEBI177740_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177740_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177740_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177740_s0.sdf

Formula	C₃₁H₃₆I₆N₆O₁₄
MW	1478.08
InChIKey	DLPPIGPJCKKVBA-MWIPSNTFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	57
Number_Rings	2
Number_Bonds	94
Rotat_Bonds	32
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	20
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-0.71
logP	0.3231
PSA	346.84
MR	250.626
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.99381
PM7_Total_Energy_ev	-10885.43809
PM7_Electronic_Energy_ev	-135618.77795
PM7_Dipole_Debye	3.92409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-2.064
PM7_COSMO_Area_square_ang	652.34
PM7_COSMO_Volue_cubic_ang	1060.11
PM7_Electron_Affinity_ev	2.064
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-5.711
PM7_Electronigativity_ev	5.711
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	4.471554839594187
OPENEYE_Name	5-[[3-[3-carbamoyl-~{N}-[(2~{R})-2,3-dihydroxypropyl]-5-[[(2~{R})-2,3-dihydroxypropyl]carbamoyl]-2,4,6-triiodo-anilino]-3-oxo-propanoyl]-[(2~{R})-2,3-dihydroxypropyl]amino]-~{N}3-[(2~{R})-2,3-dihydroxypropyl]-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)NCC(CO)O)I)C(=O)N)I)CC(CO)O)CC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)N
Canonical_SMILES	OC[C@@H](CNC(=O)c1c(I)c(N(C(=O)CC(=O)N(c2c(I)c(C(=O)N)c(c(c2I)C(=O)NC[C@H](CO)O)I)C[C@H](CO)O)C[C@H](CO)O)c(c(c1I)C(=O)N)I)O
InChI	1/C31H36I6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)/f/h40-41H,38-39H2
InChI_3D	1S/C31H36I6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)/t10-,11-,12-,13-/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,26,27,28,29,30,31,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,52,53,54,55,56,57,32,33,34,35,36,37,44,45,46,47,48,49,50,51,42,43,38,39,40,41/E:(2,3)(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)/gE:(1,2)(3,4)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;;;s17s18;;;;;;;;;s20s24;s21s25;s22s26;s23s27;s13;s14;s15s20;s16s21;s5s17s22;s6s18s23;d13;d14;d15;d16;d17;d18;s24;s25;s26;s27;s28;s29;s30;s31;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s35;s44;s45;s46;s47;s48;s49;s50;s51;/rC:;6.9341,3.9901,0;-.8675,1.5027,0;7.8016,2.4874,0;.8675,1.5027,0;6.0666,2.4874,0;-.8675,.4975,0;7.8016,3.4926,0;.8675,.4975,0;6.0666,3.4926,0;0,2.0104,0;6.9341,1.9797,0;0,-1,0;6.9341,4.9901,0;-1.735,2.0001,0;8.6691,1.9899,0;2.5995,1.4976,0;4.3345,2.4925,0;3.467,1.995,0;-3.467,1.995,0;10.4011,1.995,0;1.7379,3.0001,0;5.1961,.9899,0;-5.202,2.9899,0;12.1361,1.0002,0;1.7438,5.0001,0;5.1902,-1.0101,0;-4.3345,2.4925,0;11.2686,1.4976,0;1.7409,4.0001,0;5.1932,-.0101,0;-.866,-1.5,0;6.0681,5.4901,0;-2.5995,1.4976,0;9.5336,2.4925,0;1.735,2.0001,0;5.1991,1.9899,0;.866,-1.5,0;7.8001,5.4901,0;-1.7379,3.0001,0;8.672,.9899,0;2.5966,.4976,0;4.3375,3.4925,0;-6.0695,3.4874,0;13.0036,.5027,0;1.7468,6.0001,0;5.1873,-2.0101,0;-4.832,1.625,0;11.7661,2.3651,0;2.7409,3.9972,0;4.1932,-.0071,0;-1.7328,-.0038,0;8.6669,3.9938,0;1.7328,-.0038,0;5.2013,3.9938,0;0,3.0104,0;6.9341,.9797,0;3.7158,1.5613,0;3.2183,2.4288,0;-3.2183,2.4288,0;-3.7158,1.5613,0;10.1524,1.5613,0;10.6498,2.4288,0;2.2379,2.9987,0;1.2379,3.0016,0;4.6961,.9914,0;5.6961,.9885,0;-5.4508,2.5562,0;-4.9533,3.4237,0;12.3848,1.4339,0;11.8874,.5664,0;2.2438,4.9987,0;1.2438,5.0016,0;4.6902,-1.0086,0;5.6902,-1.0115,0;-4.0858,2.9262,0;11.0199,1.0638,0;1.2409,4.0016,0;5.6932,-.0115,0;-.866,-2,0;-1.299,-1.25,0;5.635,5.2401,0;6.0681,5.9901,0;-2.5981,.9976,0;9.5321,2.9925,0;-6.5018,3.2361,0;13.4359,.754,0;2.1805,6.2488,0;4.7535,-2.2588,0;-4.5807,1.1927,0;11.5148,2.7974,0;2.9896,3.5634,0;3.9445,.4266,0;
Duplicates	ChEBI177740_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177740_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177740_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177740_s0.sdf