CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31434 (9421)

Formula C₄₃H₄₉N₃O₁₈

MW 895.87

InChIKey MDWKFXALIRELND-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 21

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP 0.86

logP 2.7155

PSA 311.17

MR 225.366

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -615.75673

PM7_Total_Energy_ev -11814.77421

PM7_Electronic_Energy_ev -129181.35582

PM7_Dipole_Debye 5.2672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 806.3

PM7_COSMO_Volue_cubic_ang 1003.61

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.095856080375783

OPENEYE_Name ~{N}2,~{N}4-bis[7-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-4-hydroxy-8-methyl-2-oxo-chromen-3-yl]-3-methyl-1~{H}-pyrrole-2,4-dicarboxamide

SMILES c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3c[nH]c(c3C)C(=O)Nc4c(c5ccc(c(c5oc4=O)C)OC6C(C(C(C(O6)(C)C)OC)O)O)O)O)C)OC7C(C(C(C(O7)(C)C)OC)O)O

Canonical_SMILES CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1[nH]cc(c1C)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)OC

InChI 1/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/f/h45-46H

InChI_3D 1S/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/t28-,29-,30+,31+,34+,35+,40+,41+/m0/s1

AuxInfo 1/1/N:35,36,37,38,39,40,41,42,43,1,2,3,4,5,9,10,11,6,7,8,14,15,16,19,20,17,18,25,26,27,28,12,13,29,30,23,24,21,22,31,32,33,34,44,45,46,55,56,57,58,59,60,49,50,47,48,63,64,61,62,51,52,53,54/E:(4,5)(6,7)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s8;;;d6s10;d7s11;s3d10;s4d11;d9;s6;s7;d17;d18;s19;s20;s8;s16;;;s25;s26;s25;s26;s27;s28;s29;s30;s9;s10;s11;s33;s33;s34;s34;;;s5s16;s19s23;s20s24;d21;d22;d23;d24;s12s21;s13s22;s31s33;s32s34;s17;s18;s25;s26;s27;s28;s14s31;s15s32;s29s42;s30s43;s1;s2;s3;s4;s5;s25;s26;s27;s28;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s45;s46;s55;s56;s57;s58;s59;s60;/rC:-.5497,-5.1757,0;6.4026,-.1386,0;-1.1344,-5.9877,0;7.3564,.1639,0;-.3065,.9518,0;-.9541,-4.2611,0;5.6596,.5306,0;;1.0015,0,0;-2.5505,-4.9682,0;6.8289,1.8273,0;-1.9555,-4.1559,0;5.8716,1.515,0;-2.1347,-5.884,0;7.5695,1.1468,0;1.3133,.9518,0;-.3653,-3.451,0;4.7063,.2236,0;-.7722,-2.5306,0;3.9585,.897,0;-1.7736,-2.4254,0;4.1706,1.8814,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.2455,-9.4994,0;11.3511,1.0758,0;-2.975,-8.5367,0;10.3519,1.1187,0;-2.5512,-10.2191,0;11.8186,.1918,0;-2.0002,-8.2911,0;9.8149,.2689,0;-1.5765,-9.9736,0;11.2816,-.658,0;1.5883,-.8097,0;-3.5452,-4.8654,0;7.0411,2.8045,0;.1637,-10.1592,0;-1.5063,-10.9711,0;10.9157,-2.3693,0;12.9021,-1.3186,0;-1.4291,-12.7298,0;13.991,1.8779,0;.5008,1.5426,0;-.1833,-1.7223,0;3.007,.5893,0;-2.1795,-1.5114,0;3.4286,2.5518,0;-1.5832,-.7024,0;2.4741,2.2373,0;-2.3684,-3.2406,0;5.1305,2.1926,0;-1.296,-9.0084,0;10.277,-.6237,0;.629,-3.5569,0;4.4971,-.7542,0;-4.2721,-10.9166,0;12.3034,1.3808,0;-4.7162,-8.3613,0;10.7278,2.8278,0;-2.719,-6.6956,0;8.5227,1.4491,0;-1.8371,-11.8168,0;13.201,1.2648,0;-.0524,-5.2276,0;6.2969,-.6273,0;-.9297,-6.4439,0;7.7261,-.1727,0;-.7821,1.1061,0;-3.6957,-9.2817,0;11.2845,1.5713,0;-3.0115,-8.038,0;9.8895,1.3088,0;-2.9656,-10.4989,0;12.1888,-.1443,0;-1.5875,-8.0089,0;9.4182,-.0353,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.4938,-4.368,0;-3.5967,-5.3627,0;-4.0426,-4.814,0;7.5297,2.6984,0;6.5525,2.9106,0;7.1473,3.2931,0;.2167,-9.662,0;.1106,-10.6564,0;.6609,-10.2122,0;-1.0075,-10.936,0;-2.005,-11.0062,0;-1.4712,-11.4699,0;10.4268,-2.2648,0;11.4047,-2.4738,0;10.8112,-2.8583,0;12.7133,-1.7816,0;13.0908,-.8556,0;13.3651,-1.5074,0;-.9726,-12.5257,0;-1.8856,-12.9338,0;-1.2251,-13.1862,0;13.6844,2.2729,0;14.2976,1.483,0;14.386,2.1845,0;.5,2.0426,0;.3139,-1.7752,0;2.9024,.1004,0;.9235,-3.1528,0;4.0213,-.9081,0;-4.7695,-10.8651,0;12.4094,1.8695,0;-4.9215,-7.9054,0;10.3586,3.165,0;

Duplicates ChEBI31434

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31434.sdf

Formula	C₄₃H₄₉N₃O₁₈
MW	895.87
InChIKey	MDWKFXALIRELND-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	21
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	0.86
logP	2.7155
PSA	311.17
MR	225.366
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-615.75673
PM7_Total_Energy_ev	-11814.77421
PM7_Electronic_Energy_ev	-129181.35582
PM7_Dipole_Debye	5.2672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	806.3
PM7_COSMO_Volue_cubic_ang	1003.61
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.095856080375783
OPENEYE_Name	~{N}2,~{N}4-bis[7-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-4-hydroxy-8-methyl-2-oxo-chromen-3-yl]-3-methyl-1~{H}-pyrrole-2,4-dicarboxamide
SMILES	c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3c[nH]c(c3C)C(=O)Nc4c(c5ccc(c(c5oc4=O)C)OC6C(C(C(C(O6)(C)C)OC)O)O)O)O)C)OC7C(C(C(C(O7)(C)C)OC)O)O
Canonical_SMILES	CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1[nH]cc(c1C)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)OC
InChI	1/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/f/h45-46H
InChI_3D	1S/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/t28-,29-,30+,31+,34+,35+,40+,41+/m0/s1
AuxInfo	1/1/N:35,36,37,38,39,40,41,42,43,1,2,3,4,5,9,10,11,6,7,8,14,15,16,19,20,17,18,25,26,27,28,12,13,29,30,23,24,21,22,31,32,33,34,44,45,46,55,56,57,58,59,60,49,50,47,48,63,64,61,62,51,52,53,54/E:(4,5)(6,7)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s8;;;d6s10;d7s11;s3d10;s4d11;d9;s6;s7;d17;d18;s19;s20;s8;s16;;;s25;s26;s25;s26;s27;s28;s29;s30;s9;s10;s11;s33;s33;s34;s34;;;s5s16;s19s23;s20s24;d21;d22;d23;d24;s12s21;s13s22;s31s33;s32s34;s17;s18;s25;s26;s27;s28;s14s31;s15s32;s29s42;s30s43;s1;s2;s3;s4;s5;s25;s26;s27;s28;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s45;s46;s55;s56;s57;s58;s59;s60;/rC:-.5497,-5.1757,0;6.4026,-.1386,0;-1.1344,-5.9877,0;7.3564,.1639,0;-.3065,.9518,0;-.9541,-4.2611,0;5.6596,.5306,0;;1.0015,0,0;-2.5505,-4.9682,0;6.8289,1.8273,0;-1.9555,-4.1559,0;5.8716,1.515,0;-2.1347,-5.884,0;7.5695,1.1468,0;1.3133,.9518,0;-.3653,-3.451,0;4.7063,.2236,0;-.7722,-2.5306,0;3.9585,.897,0;-1.7736,-2.4254,0;4.1706,1.8814,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.2455,-9.4994,0;11.3511,1.0758,0;-2.975,-8.5367,0;10.3519,1.1187,0;-2.5512,-10.2191,0;11.8186,.1918,0;-2.0002,-8.2911,0;9.8149,.2689,0;-1.5765,-9.9736,0;11.2816,-.658,0;1.5883,-.8097,0;-3.5452,-4.8654,0;7.0411,2.8045,0;.1637,-10.1592,0;-1.5063,-10.9711,0;10.9157,-2.3693,0;12.9021,-1.3186,0;-1.4291,-12.7298,0;13.991,1.8779,0;.5008,1.5426,0;-.1833,-1.7223,0;3.007,.5893,0;-2.1795,-1.5114,0;3.4286,2.5518,0;-1.5832,-.7024,0;2.4741,2.2373,0;-2.3684,-3.2406,0;5.1305,2.1926,0;-1.296,-9.0084,0;10.277,-.6237,0;.629,-3.5569,0;4.4971,-.7542,0;-4.2721,-10.9166,0;12.3034,1.3808,0;-4.7162,-8.3613,0;10.7278,2.8278,0;-2.719,-6.6956,0;8.5227,1.4491,0;-1.8371,-11.8168,0;13.201,1.2648,0;-.0524,-5.2276,0;6.2969,-.6273,0;-.9297,-6.4439,0;7.7261,-.1727,0;-.7821,1.1061,0;-3.6957,-9.2817,0;11.2845,1.5713,0;-3.0115,-8.038,0;9.8895,1.3088,0;-2.9656,-10.4989,0;12.1888,-.1443,0;-1.5875,-8.0089,0;9.4182,-.0353,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.4938,-4.368,0;-3.5967,-5.3627,0;-4.0426,-4.814,0;7.5297,2.6984,0;6.5525,2.9106,0;7.1473,3.2931,0;.2167,-9.662,0;.1106,-10.6564,0;.6609,-10.2122,0;-1.0075,-10.936,0;-2.005,-11.0062,0;-1.4712,-11.4699,0;10.4268,-2.2648,0;11.4047,-2.4738,0;10.8112,-2.8583,0;12.7133,-1.7816,0;13.0908,-.8556,0;13.3651,-1.5074,0;-.9726,-12.5257,0;-1.8856,-12.9338,0;-1.2251,-13.1862,0;13.6844,2.2729,0;14.2976,1.483,0;14.386,2.1845,0;.5,2.0426,0;.3139,-1.7752,0;2.9024,.1004,0;.9235,-3.1528,0;4.0213,-.9081,0;-4.7695,-10.8651,0;12.4094,1.8695,0;-4.9215,-7.9054,0;10.3586,3.165,0;
Duplicates	ChEBI31434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31434.sdf