CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184918_s0 (99605)

Formula C₂₉H₃₀F₃NO₁₂

MW 641.56

InChIKey TWMWXCYMYAQOTO-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.22

logP 0.9038

PSA 212.31

MR 143.723

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -604.90394

PM7_Total_Energy_ev -9094.01087

PM7_Electronic_Energy_ev -87415.32796

PM7_Dipole_Debye 7.75378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -2.153

PM7_COSMO_Area_square_ang 552.89

PM7_COSMO_Volue_cubic_ang 673.29

PM7_Electron_Affinity_ev 2.153

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 7.018

PM7_Global_Hardness_ev 3.509

PM7_Global_Softness_ev 0.28498147620404674

PM7_Chemical_Potential_ev -5.662

PM7_Electronigativity_ev 5.662

PM7_Back_Donation_Energy_ev -0.87725

PM7_Electrophilicity_ev 4.5680028498147625

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{S},6~{S})-6-[[(1~{S},3~{S})-3-[(1~{S})-1,2-dihydroxyethyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1~{H}-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]-2,2,2-trifluoro-acetamide

SMILES c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(CO)O)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O)C2=O

Canonical_SMILES OC[C@@H]([C@@]1(O)C[C@H](O[C@H]2O[C@@H](C)[C@@H]([C@H](C2)NC(=O)C(F)(F)F)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC)O

InChI 1/C29H30F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15-17,22,34-36,38,40,42H,6-9H2,1-2H3,(H,33,41)/f/h33H

InChI_3D 1S/C29H30F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15-17,22,34-36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,16-,17+,22-,28-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,18,16,17,27,22,4,8,20,10,19,28,23,5,9,6,7,21,13,11,14,12,15,24,29,43,44,45,30,39,40,37,31,35,32,36,33,38,41,34,42/E:(30,31,32)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;;s9s17;s18;s20;s21;s18;s16s17;s22;;;s24s27;s15;s15s20;d13;d14;d15;s22s23;s11;s12;s21;s24;s27;s28;s10s26;s19s23;s29;s29;s29;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s35;s36;s37;s38;s39;s40;/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;.7807,-2.281,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-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;-6.0061,-5.134,0;-6.9623,4.4989,0;-6.3176,3.7345,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-.2043,-2.4537,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-7.607,5.2634,0;-5.5532,4.3792,0;-6.0145,-4.134,0;-2.5903,1.1954,0;.656,-3.6897,0;2.1894,-2.4056,0;2.0647,-3.8144,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-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;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-6.5801,4.8213,0;-7.3445,4.1766,0;-6.6998,3.4121,0;1.6161,-1.2553,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;-7.4372,5.7336,0;-5.6412,4.8713,0;

Duplicates ChEBI184918_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184918_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184918_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184918_s0.sdf

Formula	C₂₉H₃₀F₃NO₁₂
MW	641.56
InChIKey	TWMWXCYMYAQOTO-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.22
logP	0.9038
PSA	212.31
MR	143.723
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-604.90394
PM7_Total_Energy_ev	-9094.01087
PM7_Electronic_Energy_ev	-87415.32796
PM7_Dipole_Debye	7.75378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-2.153
PM7_COSMO_Area_square_ang	552.89
PM7_COSMO_Volue_cubic_ang	673.29
PM7_Electron_Affinity_ev	2.153
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	7.018
PM7_Global_Hardness_ev	3.509
PM7_Global_Softness_ev	0.28498147620404674
PM7_Chemical_Potential_ev	-5.662
PM7_Electronigativity_ev	5.662
PM7_Back_Donation_Energy_ev	-0.87725
PM7_Electrophilicity_ev	4.5680028498147625
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{S},6~{S})-6-[[(1~{S},3~{S})-3-[(1~{S})-1,2-dihydroxyethyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1~{H}-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]-2,2,2-trifluoro-acetamide
SMILES	c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(CO)O)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O)C2=O
Canonical_SMILES	OC[C@@H]([C@@]1(O)C[C@H](O[C@H]2O[C@@H](C)[C@@H]([C@H](C2)NC(=O)C(F)(F)F)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC)O
InChI	1/C29H30F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15-17,22,34-36,38,40,42H,6-9H2,1-2H3,(H,33,41)/f/h33H
InChI_3D	1S/C29H30F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15-17,22,34-36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,16-,17+,22-,28-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,18,16,17,27,22,4,8,20,10,19,28,23,5,9,6,7,21,13,11,14,12,15,24,29,43,44,45,30,39,40,37,31,35,32,36,33,38,41,34,42/E:(30,31,32)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;;s9s17;s18;s20;s21;s18;s16s17;s22;;;s24s27;s15;s15s20;d13;d14;d15;s22s23;s11;s12;s21;s24;s27;s28;s10s26;s19s23;s29;s29;s29;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s35;s36;s37;s38;s39;s40;/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;.7807,-2.281,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-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;-6.0061,-5.134,0;-6.9623,4.4989,0;-6.3176,3.7345,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-.2043,-2.4537,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-7.607,5.2634,0;-5.5532,4.3792,0;-6.0145,-4.134,0;-2.5903,1.1954,0;.656,-3.6897,0;2.1894,-2.4056,0;2.0647,-3.8144,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-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;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-6.5801,4.8213,0;-7.3445,4.1766,0;-6.6998,3.4121,0;1.6161,-1.2553,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;-7.4372,5.7336,0;-5.6412,4.8713,0;
Duplicates	ChEBI184918_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184918_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184918_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184918_s0.sdf