CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2269_s0_p0 (519)

Formula C₄₀H₄₄N₂O₁₉

MW 856.79

InChIKey VBTCKXSLQWDWIM-ODUSCEMSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 21

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -1.68

logP -0.1243

PSA 340.79

MR 203.342

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -732.59585

PM7_Total_Energy_ev -11489.55284

PM7_Electronic_Energy_ev -148339.80225

PM7_Dipole_Debye 5.0135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -2.196

PM7_COSMO_Area_square_ang 651.48

PM7_COSMO_Volue_cubic_ang 930.22

PM7_Electron_Affinity_ev 2.196

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 6.894

PM7_Global_Hardness_ev 3.447

PM7_Global_Softness_ev 0.2901073397156948

PM7_Chemical_Potential_ev -5.643

PM7_Electronigativity_ev 5.643

PM7_Back_Donation_Energy_ev -0.86175

PM7_Electrophilicity_ev 4.619009138381201

OPENEYE_Name (2~{R})-2-[[(5~{S},6~{S})-1,6,7,9,14-pentahydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-hydroxy-6-methyl-5-(methylamino)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

SMILES c1c2c(c(cc1OC)O)C(=O)c3c(c(c-4c(c3O)C(C(c5c4c(c(c(c5)C)C(=O)NC(C(=O)O)C)O)OC6C(C(C(C(O6)C)NC)OC7C(C(C(CO7)O)O)O)O)O)O)C2=O

Canonical_SMILES COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)NC)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C

InChI 1/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/f/h42,55H

InChI_3D 1S/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/t11-,12-,17-,25+,27+,32+,33-,34-,35+,36+,39+,40+/m1/s1

AuxInfo 1/1/N:35,37,36,38,39,2,1,3,23,13,40,32,14,6,11,15,27,10,7,4,5,12,8,9,26,19,29,17,20,16,18,25,31,30,24,28,21,22,33,34,42,41,49,55,43,56,51,44,50,52,54,58,57,45,46,53,59,47,48,60,61/E:(55,56)/F:35,37,36,38,39,2,1,3,23,13,40,32,14,6,11,15,27,10,7,4,5,12,8,9,26,19,29,17,20,16,18,25,31,30,24,28,21,22,33,34,42,41,49,55,43,56,51,44,50,52,54,58,57,45,53,46,59,47,48,60,61/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;s6;;s8;;d2s4;d5;s2d10;s1d3;s3d7;s5d8;d4s10;d9s12;s6s8;s7s9;s10;;;s11;s12s24;;s23;s26;s27;s28;s29;s26;s31;s30;s13;s32;;;;s22s37;s21s40;s26s38;d19;d20;d21;d22;s23s33;s32s34;s15;s16;s17;s18;s22;s25;s27;s29;s30;s31;s14s39;s24s34;s28s33;s1;s2;s3;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s41;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:12.0872,2.2417,0;5.1272,2.3282,0;12.9862,3.7365,0;6.8659,2.3088,0;7.7413,2.8034,0;11.225,2.7578,0;11.2439,3.7657,0;9.486,2.7834,0;9.5015,3.7949,0;5.9881,.8131,0;6.0009,2.8211,0;7.754,3.8139,0;5.1172,1.3231,0;12.9649,2.7279,0;12.1246,4.2569,0;8.6088,2.2909,0;6.8581,1.3089,0;8.6347,4.3117,0;10.3489,2.2699,0;10.3817,4.2838,0;5.9777,-.9369,0;7.8349,-2.4479,0;-.8675,1.5027,0;6.0055,3.8331,0;6.8864,4.3282,0;1.559,4.3794,0;-.8675,.4975,0;1.5589,3.3794,0;;2.422,2.8743,0;.8675,.4975,0;2.431,4.8794,0;.8675,1.5027,0;3.294,3.3743,0;4.2471,.8302,0;3.5546,6.2211,0;6.829,-3.4419,0;-.068,4.9735,0;14.6966,2.6943,0;6.8349,-2.442,0;6.8408,-1.442,0;.574,4.2068,0;10.3345,1.27,0;10.3987,5.2837,0;5.1088,-1.4317,0;8.34,-1.5848,0;0,2.0104,0;3.303,4.3794,0;12.1419,5.2567,0;8.5977,1.291,0;7.7208,.8031,0;8.6464,5.3116,0;8.3298,-3.3168,0;5.7771,5.6817,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.0618,2.1057,0;1.8525,.6702,0;13.821,2.2112,0;4.28,3.5412,0;1.2132,2.441,0;12.0788,1.7418,0;4.6967,2.5825,0;13.4243,3.9776,0;-1.3597,1.4149,0;-1.0404,1.9719,0;5.8388,4.3045,0;7.2122,4.7075,0;1.3889,4.8496,0;-1.36,.5838,0;1.0667,3.4672,0;-.321,-.3833,0;2.0988,2.4928,0;1.0376,.0273,0;2.11,5.2628,0;1.3597,1.4149,0;3.4627,2.9036,0;4.4936,.3951,0;4.0006,1.2652,0;3.8121,.5837,0;3.9379,5.9001,0;3.8756,6.6044,0;3.1713,6.5421,0;6.329,-3.439,0;7.329,-3.4449,0;6.826,-3.9419,0;-.4513,4.6525,0;.3154,5.2945,0;-.389,5.3568,0;14.4551,3.132,0;14.9382,2.2565,0;15.1344,2.9358,0;6.3349,-2.439,0;7.2753,-1.1945,0;.4025,3.7371,0;11.7133,5.5141,0;9.028,1.0362,0;7.7174,.3031,0;8.2163,5.5667,0;8.8297,-3.3198,0;5.9535,6.1495,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.8889,1.6366,0;2.1735,.2869,0;

Duplicates ChEBI2269_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2269_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2269_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2269_s0_p0.sdf

Formula	C₄₀H₄₄N₂O₁₉
MW	856.79
InChIKey	VBTCKXSLQWDWIM-ODUSCEMSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	21
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-1.68
logP	-0.1243
PSA	340.79
MR	203.342
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-732.59585
PM7_Total_Energy_ev	-11489.55284
PM7_Electronic_Energy_ev	-148339.80225
PM7_Dipole_Debye	5.0135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-2.196
PM7_COSMO_Area_square_ang	651.48
PM7_COSMO_Volue_cubic_ang	930.22
PM7_Electron_Affinity_ev	2.196
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	6.894
PM7_Global_Hardness_ev	3.447
PM7_Global_Softness_ev	0.2901073397156948
PM7_Chemical_Potential_ev	-5.643
PM7_Electronigativity_ev	5.643
PM7_Back_Donation_Energy_ev	-0.86175
PM7_Electrophilicity_ev	4.619009138381201
OPENEYE_Name	(2~{R})-2-[[(5~{S},6~{S})-1,6,7,9,14-pentahydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-hydroxy-6-methyl-5-(methylamino)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES	c1c2c(c(cc1OC)O)C(=O)c3c(c(c-4c(c3O)C(C(c5c4c(c(c(c5)C)C(=O)NC(C(=O)O)C)O)OC6C(C(C(C(O6)C)NC)OC7C(C(C(CO7)O)O)O)O)O)O)C2=O
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)NC)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C
InChI	1/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/f/h42,55H
InChI_3D	1S/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/t11-,12-,17-,25+,27+,32+,33-,34-,35+,36+,39+,40+/m1/s1
AuxInfo	1/1/N:35,37,36,38,39,2,1,3,23,13,40,32,14,6,11,15,27,10,7,4,5,12,8,9,26,19,29,17,20,16,18,25,31,30,24,28,21,22,33,34,42,41,49,55,43,56,51,44,50,52,54,58,57,45,46,53,59,47,48,60,61/E:(55,56)/F:35,37,36,38,39,2,1,3,23,13,40,32,14,6,11,15,27,10,7,4,5,12,8,9,26,19,29,17,20,16,18,25,31,30,24,28,21,22,33,34,42,41,49,55,43,56,51,44,50,52,54,58,57,45,53,46,59,47,48,60,61/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;s6;;s8;;d2s4;d5;s2d10;s1d3;s3d7;s5d8;d4s10;d9s12;s6s8;s7s9;s10;;;s11;s12s24;;s23;s26;s27;s28;s29;s26;s31;s30;s13;s32;;;;s22s37;s21s40;s26s38;d19;d20;d21;d22;s23s33;s32s34;s15;s16;s17;s18;s22;s25;s27;s29;s30;s31;s14s39;s24s34;s28s33;s1;s2;s3;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s41;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:12.0872,2.2417,0;5.1272,2.3282,0;12.9862,3.7365,0;6.8659,2.3088,0;7.7413,2.8034,0;11.225,2.7578,0;11.2439,3.7657,0;9.486,2.7834,0;9.5015,3.7949,0;5.9881,.8131,0;6.0009,2.8211,0;7.754,3.8139,0;5.1172,1.3231,0;12.9649,2.7279,0;12.1246,4.2569,0;8.6088,2.2909,0;6.8581,1.3089,0;8.6347,4.3117,0;10.3489,2.2699,0;10.3817,4.2838,0;5.9777,-.9369,0;7.8349,-2.4479,0;-.8675,1.5027,0;6.0055,3.8331,0;6.8864,4.3282,0;1.559,4.3794,0;-.8675,.4975,0;1.5589,3.3794,0;;2.422,2.8743,0;.8675,.4975,0;2.431,4.8794,0;.8675,1.5027,0;3.294,3.3743,0;4.2471,.8302,0;3.5546,6.2211,0;6.829,-3.4419,0;-.068,4.9735,0;14.6966,2.6943,0;6.8349,-2.442,0;6.8408,-1.442,0;.574,4.2068,0;10.3345,1.27,0;10.3987,5.2837,0;5.1088,-1.4317,0;8.34,-1.5848,0;0,2.0104,0;3.303,4.3794,0;12.1419,5.2567,0;8.5977,1.291,0;7.7208,.8031,0;8.6464,5.3116,0;8.3298,-3.3168,0;5.7771,5.6817,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.0618,2.1057,0;1.8525,.6702,0;13.821,2.2112,0;4.28,3.5412,0;1.2132,2.441,0;12.0788,1.7418,0;4.6967,2.5825,0;13.4243,3.9776,0;-1.3597,1.4149,0;-1.0404,1.9719,0;5.8388,4.3045,0;7.2122,4.7075,0;1.3889,4.8496,0;-1.36,.5838,0;1.0667,3.4672,0;-.321,-.3833,0;2.0988,2.4928,0;1.0376,.0273,0;2.11,5.2628,0;1.3597,1.4149,0;3.4627,2.9036,0;4.4936,.3951,0;4.0006,1.2652,0;3.8121,.5837,0;3.9379,5.9001,0;3.8756,6.6044,0;3.1713,6.5421,0;6.329,-3.439,0;7.329,-3.4449,0;6.826,-3.9419,0;-.4513,4.6525,0;.3154,5.2945,0;-.389,5.3568,0;14.4551,3.132,0;14.9382,2.2565,0;15.1344,2.9358,0;6.3349,-2.439,0;7.2753,-1.1945,0;.4025,3.7371,0;11.7133,5.5141,0;9.028,1.0362,0;7.7174,.3031,0;8.2163,5.5667,0;8.8297,-3.3198,0;5.9535,6.1495,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.8889,1.6366,0;2.1735,.2869,0;
Duplicates	ChEBI2269_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2269_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2269_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2269_s0_p0.sdf