CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31047_p0 (9085)

Formula C₂₇H₂₉NO₁₁

MW 543.53

InChIKey MMYTYGXIKKVLES-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.2

logP 1.8729

PSA 217.07

MR 133.41

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.68035

PM7_Total_Energy_ev -7143.23257

PM7_Electronic_Energy_ev -70869.05597

PM7_Dipole_Debye 3.84072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -2.31

PM7_COSMO_Area_square_ang 463.04

PM7_COSMO_Volue_cubic_ang 590.1

PM7_Electron_Affinity_ev 2.31

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -5.817

PM7_Electronigativity_ev 5.817

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 4.824278443113773

OPENEYE_Name (1~{R},2~{R},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylic acid

SMILES c1cc2c(c(c1)O)C(=O)c3c(c(c4c(c3O)C(CC(C4C(=O)O)(CC)O)OC5CC(C(C(O5)C)O)N)O)C2=O

Canonical_SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c([C@H]1C(=O)O)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2O

InChI 1/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1

AuxInfo 1/1/N:26,25,27,1,2,3,17,16,22,4,20,10,19,23,5,9,8,6,7,18,21,13,14,12,11,15,24,28,33,37,29,30,35,34,31,36,38,32,39/E:(35,36)/F:26,25,27,1,2,3,17,16,22,4,20,10,19,23,5,9,8,6,7,18,21,13,14,12,11,15,24,28,33,37,29,30,35,34,36,31,38,32,39/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8s15;s9s16;s17;s20;s21;s17;s16s18;s22;;s24s26;s20;d13;d14;d15;s22s23;s10;s11;s12;s15;s21;s24;s19s23;s1;s2;s3;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;/rC:-8.6206,-3.6565,0;-8.6352,-2.651,0;-7.7453,-4.1516,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-7.0473,1.7101,0;-4.3141,1.8959,0;-.8675,.4975,0;-6.0636,1.8899,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;1.2132,2.441,0;-6.9623,4.4989,0;-6.3176,3.7345,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.3834,.7683,0;0,2.0104,0;-6.0145,-4.134,0;-8.4507,1.2321,0;-4.3006,-1.1114,0;-7.6949,2.4721,0;2.5912,.7997,0;-4.0688,3.7408,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-6.2365,2.3591,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-7.3445,4.1766,0;-6.5801,4.8213,0;-7.2847,4.8811,0;-6.6998,3.4121,0;-5.9354,4.0568,0;1.6161,-1.2553,0;.9521,-1.8113,0;-5.5836,-3.8804,0;-8.8811,.9775,0;-3.8698,-.8576,0;-8.1867,2.3821,0;2.9122,.4164,0;-4.2413,4.2101,0;

Duplicates ChEBI31047_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31047_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31047_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31047_p0.sdf

Formula	C₂₇H₂₉NO₁₁
MW	543.53
InChIKey	MMYTYGXIKKVLES-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.2
logP	1.8729
PSA	217.07
MR	133.41
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.68035
PM7_Total_Energy_ev	-7143.23257
PM7_Electronic_Energy_ev	-70869.05597
PM7_Dipole_Debye	3.84072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-2.31
PM7_COSMO_Area_square_ang	463.04
PM7_COSMO_Volue_cubic_ang	590.1
PM7_Electron_Affinity_ev	2.31
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-5.817
PM7_Electronigativity_ev	5.817
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	4.824278443113773
OPENEYE_Name	(1~{R},2~{R},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c(c4c(c3O)C(CC(C4C(=O)O)(CC)O)OC5CC(C(C(O5)C)O)N)O)C2=O
Canonical_SMILES	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c([C@H]1C(=O)O)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2O
InChI	1/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1
AuxInfo	1/1/N:26,25,27,1,2,3,17,16,22,4,20,10,19,23,5,9,8,6,7,18,21,13,14,12,11,15,24,28,33,37,29,30,35,34,31,36,38,32,39/E:(35,36)/F:26,25,27,1,2,3,17,16,22,4,20,10,19,23,5,9,8,6,7,18,21,13,14,12,11,15,24,28,33,37,29,30,35,34,36,31,38,32,39/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8s15;s9s16;s17;s20;s21;s17;s16s18;s22;;s24s26;s20;d13;d14;d15;s22s23;s10;s11;s12;s15;s21;s24;s19s23;s1;s2;s3;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;/rC:-8.6206,-3.6565,0;-8.6352,-2.651,0;-7.7453,-4.1516,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-7.0473,1.7101,0;-4.3141,1.8959,0;-.8675,.4975,0;-6.0636,1.8899,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;1.2132,2.441,0;-6.9623,4.4989,0;-6.3176,3.7345,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.3834,.7683,0;0,2.0104,0;-6.0145,-4.134,0;-8.4507,1.2321,0;-4.3006,-1.1114,0;-7.6949,2.4721,0;2.5912,.7997,0;-4.0688,3.7408,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-6.2365,2.3591,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-7.3445,4.1766,0;-6.5801,4.8213,0;-7.2847,4.8811,0;-6.6998,3.4121,0;-5.9354,4.0568,0;1.6161,-1.2553,0;.9521,-1.8113,0;-5.5836,-3.8804,0;-8.8811,.9775,0;-3.8698,-.8576,0;-8.1867,2.3821,0;2.9122,.4164,0;-4.2413,4.2101,0;
Duplicates	ChEBI31047_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31047_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31047_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31047_p0.sdf