CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8351_p0 (3741)

Formula C₃₉H₄₂N₂O₁₈

MW 826.76

InChIKey IHIIRQILYAXIOH-HELZWVFINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 20

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.64

logP 0.2188

PSA 334.55

MR 196.417

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -688.22265

PM7_Total_Energy_ev -11045.01475

PM7_Electronic_Energy_ev -127562.08261

PM7_Dipole_Debye 5.79719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -2.343

PM7_COSMO_Area_square_ang 724.17

PM7_COSMO_Volue_cubic_ang 893.61

PM7_Electron_Affinity_ev 2.343

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -5.848

PM7_Electronigativity_ev 5.848

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 4.8786168330955775

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

SMILES c1c2c(c(c-3c1C(C(c4c3c(c(c(c4)C)C(=O)NC(C(=O)O)C)O)OC5C(C(C(C(O5)C)N)OC6C(C(C(CO6)O)O)O)O)O)O)C(=O)c7cc(cc(c7C2=O)O)OC

Canonical_SMILES COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(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)N)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C

InChI 1/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/f/h41,53H

InChI_3D 1S/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1

AuxInfo 1/1/N:35,37,36,38,3,2,4,1,23,14,39,32,15,8,12,7,13,16,27,11,10,5,6,9,26,19,20,24,29,18,17,31,30,25,28,21,22,33,34,40,41,48,53,42,43,52,54,50,49,56,55,44,45,51,57,46,47,58,59/E:(53,54)/F:35,37,36,38,3,2,4,1,23,14,39,32,15,8,12,7,13,16,27,11,10,5,6,9,26,19,20,24,29,18,17,31,30,25,28,21,22,33,34,40,41,48,53,42,43,52,54,50,49,56,55,44,51,45,57,46,47,58,59/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;;;s12;s13s24;;s23;s26;s27;s28;s29;s26;s31;s30;s14;s32;;;s22s37;s26;s21s39;d19;d20;d21;d22;s23s33;s32s34;s16;s17;s18;s22;s24;s27;s29;s30;s31;s15s38;s25s34;s28s33;s1;s2;s3;s4;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;s40;s40;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:8.6347,4.3117,0;12.0872,2.2417,0;5.1272,2.3282,0;12.9862,3.7365,0;7.7413,2.8034,0;6.8659,2.3088,0;9.5015,3.7949,0;11.225,2.7578,0;9.486,2.7834,0;11.2439,3.7657,0;5.9881,.8131,0;7.754,3.8139,0;6.0009,2.8211,0;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;10.3817,4.2838,0;10.3489,2.2699,0;5.9777,-.9369,0;7.8349,-2.4479,0;-.8675,1.5027,0;6.8864,4.3282,0;6.0055,3.8331,0;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;14.6966,2.6943,0;6.8349,-2.442,0;-.1647,4.0773,0;6.8408,-1.442,0;10.3987,5.2837,0;10.3345,1.27,0;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;8.3298,-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;8.6405,4.8117,0;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;7.2122,4.7075,0;5.8388,4.3045,0;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;14.4551,3.132,0;14.9382,2.2565,0;15.1344,2.9358,0;6.3349,-2.439,0;-.3362,3.6076,0;-.4857,4.4607,0;7.2753,-1.1945,0;11.7133,5.5141,0;9.028,1.0362,0;7.7174,.3031,0;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 ChEBI8351_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8351_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8351_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8351_p0.sdf

Formula	C₃₉H₄₂N₂O₁₈
MW	826.76
InChIKey	IHIIRQILYAXIOH-HELZWVFINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	20
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.64
logP	0.2188
PSA	334.55
MR	196.417
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-688.22265
PM7_Total_Energy_ev	-11045.01475
PM7_Electronic_Energy_ev	-127562.08261
PM7_Dipole_Debye	5.79719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-2.343
PM7_COSMO_Area_square_ang	724.17
PM7_COSMO_Volue_cubic_ang	893.61
PM7_Electron_Affinity_ev	2.343
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-5.848
PM7_Electronigativity_ev	5.848
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	4.8786168330955775
OPENEYE_Name	(2~{R})-2-[[(5~{S},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-5-amino-3-hydroxy-6-methyl-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES	c1c2c(c(c-3c1C(C(c4c3c(c(c(c4)C)C(=O)NC(C(=O)O)C)O)OC5C(C(C(C(O5)C)N)OC6C(C(C(CO6)O)O)O)O)O)O)C(=O)c7cc(cc(c7C2=O)O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(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)N)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C
InChI	1/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/f/h41,53H
InChI_3D	1S/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
AuxInfo	1/1/N:35,37,36,38,3,2,4,1,23,14,39,32,15,8,12,7,13,16,27,11,10,5,6,9,26,19,20,24,29,18,17,31,30,25,28,21,22,33,34,40,41,48,53,42,43,52,54,50,49,56,55,44,45,51,57,46,47,58,59/E:(53,54)/F:35,37,36,38,3,2,4,1,23,14,39,32,15,8,12,7,13,16,27,11,10,5,6,9,26,19,20,24,29,18,17,31,30,25,28,21,22,33,34,40,41,48,53,42,43,52,54,50,49,56,55,44,51,45,57,46,47,58,59/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;;;s12;s13s24;;s23;s26;s27;s28;s29;s26;s31;s30;s14;s32;;;s22s37;s26;s21s39;d19;d20;d21;d22;s23s33;s32s34;s16;s17;s18;s22;s24;s27;s29;s30;s31;s15s38;s25s34;s28s33;s1;s2;s3;s4;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;s40;s40;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:8.6347,4.3117,0;12.0872,2.2417,0;5.1272,2.3282,0;12.9862,3.7365,0;7.7413,2.8034,0;6.8659,2.3088,0;9.5015,3.7949,0;11.225,2.7578,0;9.486,2.7834,0;11.2439,3.7657,0;5.9881,.8131,0;7.754,3.8139,0;6.0009,2.8211,0;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;10.3817,4.2838,0;10.3489,2.2699,0;5.9777,-.9369,0;7.8349,-2.4479,0;-.8675,1.5027,0;6.8864,4.3282,0;6.0055,3.8331,0;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;14.6966,2.6943,0;6.8349,-2.442,0;-.1647,4.0773,0;6.8408,-1.442,0;10.3987,5.2837,0;10.3345,1.27,0;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;8.3298,-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;8.6405,4.8117,0;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;7.2122,4.7075,0;5.8388,4.3045,0;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;14.4551,3.132,0;14.9382,2.2565,0;15.1344,2.9358,0;6.3349,-2.439,0;-.3362,3.6076,0;-.4857,4.4607,0;7.2753,-1.1945,0;11.7133,5.5141,0;9.028,1.0362,0;7.7174,.3031,0;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	ChEBI8351_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8351_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8351_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8351_p0.sdf