CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3010_s0 (973)

Formula C₃₉H₄₁NO₁₉

MW 827.75

InChIKey GOYUMGXIFMGKFN-NTVIIKEJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 20

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.3

logP -0.4479

PSA 328.76

MR 194.872

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -732.48162

PM7_Total_Energy_ev -11140.60991

PM7_Electronic_Energy_ev -127790.1895

PM7_Dipole_Debye 5.18672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -2.327

PM7_COSMO_Area_square_ang 717.92

PM7_COSMO_Volue_cubic_ang 885.77

PM7_Electron_Affinity_ev 2.327

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 6.988

PM7_Global_Hardness_ev 3.494

PM7_Global_Softness_ev 0.28620492272467085

PM7_Chemical_Potential_ev -5.821

PM7_Electronigativity_ev 5.821

PM7_Back_Donation_Energy_ev -0.8735

PM7_Electrophilicity_ev 4.84888966800229

OPENEYE_Name (2~{R})-2-[[(5~{S},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-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)O)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)O)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C

InChI 1/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/f/h40,53H

InChI_3D 1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1

AuxInfo 1/1/N:35,37,36,38,3,2,4,1,23,14,39,32,15,8,12,7,13,16,26,11,10,5,6,9,29,19,20,24,27,18,17,30,31,25,28,21,22,33,34,40,47,52,54,41,42,51,53,49,48,55,56,43,44,50,57,45,46,58,59/E:(53,54)/F:35,37,36,38,3,2,4,1,23,14,39,32,15,8,12,7,13,16,26,11,10,5,6,9,29,19,20,24,27,18,17,30,31,25,28,21,22,33,34,40,47,52,54,41,42,51,53,49,48,55,56,43,50,44,57,45,46,58,59/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;;;s12;s13s24;s23;s26;;s28;s27;s28;s29;s30;s31;s14;s32;;;s22s37;s21s39;d19;d20;d21;d22;s23s33;s32s34;s16;s17;s18;s22;s24;s26;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;s47;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;-.8675,.4975,0;;1.5589,3.3794,0;1.559,4.3794,0;.8675,.4975,0;2.422,2.8743,0;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;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;-.1647,4.0773,0;1.8525,.6702,0;3.0618,2.1057,0;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;-1.36,.5838,0;-.321,-.3833,0;1.0667,3.4672,0;1.3889,4.8496,0;1.0376,.0273,0;2.0988,2.4928,0;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;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;-.4857,4.4607,0;2.1735,.2869,0;2.8889,1.6366,0;

Duplicates ChEBI3010_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3010_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3010_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3010_s0.sdf

Formula	C₃₉H₄₁NO₁₉
MW	827.75
InChIKey	GOYUMGXIFMGKFN-NTVIIKEJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	20
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.3
logP	-0.4479
PSA	328.76
MR	194.872
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-732.48162
PM7_Total_Energy_ev	-11140.60991
PM7_Electronic_Energy_ev	-127790.1895
PM7_Dipole_Debye	5.18672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-2.327
PM7_COSMO_Area_square_ang	717.92
PM7_COSMO_Volue_cubic_ang	885.77
PM7_Electron_Affinity_ev	2.327
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	6.988
PM7_Global_Hardness_ev	3.494
PM7_Global_Softness_ev	0.28620492272467085
PM7_Chemical_Potential_ev	-5.821
PM7_Electronigativity_ev	5.821
PM7_Back_Donation_Energy_ev	-0.8735
PM7_Electrophilicity_ev	4.84888966800229
OPENEYE_Name	(2~{R})-2-[[(5~{S},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-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)O)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)O)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C
InChI	1/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/f/h40,53H
InChI_3D	1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
AuxInfo	1/1/N:35,37,36,38,3,2,4,1,23,14,39,32,15,8,12,7,13,16,26,11,10,5,6,9,29,19,20,24,27,18,17,30,31,25,28,21,22,33,34,40,47,52,54,41,42,51,53,49,48,55,56,43,44,50,57,45,46,58,59/E:(53,54)/F:35,37,36,38,3,2,4,1,23,14,39,32,15,8,12,7,13,16,26,11,10,5,6,9,29,19,20,24,27,18,17,30,31,25,28,21,22,33,34,40,47,52,54,41,42,51,53,49,48,55,56,43,50,44,57,45,46,58,59/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;;;s12;s13s24;s23;s26;;s28;s27;s28;s29;s30;s31;s14;s32;;;s22s37;s21s39;d19;d20;d21;d22;s23s33;s32s34;s16;s17;s18;s22;s24;s26;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;s47;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;-.8675,.4975,0;;1.5589,3.3794,0;1.559,4.3794,0;.8675,.4975,0;2.422,2.8743,0;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;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;-.1647,4.0773,0;1.8525,.6702,0;3.0618,2.1057,0;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;-1.36,.5838,0;-.321,-.3833,0;1.0667,3.4672,0;1.3889,4.8496,0;1.0376,.0273,0;2.0988,2.4928,0;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;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;-.4857,4.4607,0;2.1735,.2869,0;2.8889,1.6366,0;
Duplicates	ChEBI3010_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3010_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3010_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3010_s0.sdf