CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3536_s0_t1 (1355)

Formula C₄₅H₅₃NO₁₄

MW 831.91

InChIKey FBWFVOCUTSQJSQ-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 60

Number_Rings 6

Number_Bonds 118

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 15

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.38

logP 3.9841

PSA 221.29

MR 213.005

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.39707

PM7_Total_Energy_ev -10560.81876

PM7_Electronic_Energy_ev -151493.48283

PM7_Dipole_Debye 2.29332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 609.76

PM7_COSMO_Volue_cubic_ang 980.85

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 2.872482980758411

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{R},7~{S},9~{S},10~{R},12~{E},14~{R},15~{S})-4,12-diacetoxy-1,9-dihydroxy-15-[(2~{R},3~{S})-2-hydroxy-3-[[(~{E})-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)NC(=O)C(=CC)C)O)C)OC(=O)C)(C(CC6C3(CO6)OC(=O)C)O)C

Canonical_SMILES C/C=C(/C(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(CO[C@H]4C[C@@H]([C@@]3(C(=O)C(=C([C@H]1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)C

InChI 1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,24,29-31,33-34,36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/f/h46H

InChI_3D 1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,24,29-31,33-34,36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+,35-32+/t24-,29-,30-,31-,33-,34+,36-,38-,43-,44+,45+/m0/s1

AuxInfo 1/1/N:37,38,36,39,40,41,42,43,16,2,1,5,6,3,4,9,10,7,8,24,23,25,18,14,20,21,12,11,27,30,29,13,44,45,26,28,15,31,19,17,22,32,33,35,34,46,50,51,54,56,47,49,48,52,55,53,58,59,57,60/E:(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s11;w16;s18;;;;;;;w13s15;s14s23;;s24;s24;s28;s13;s15s28s30;s23s31s32;s25s28s29;s14;s16;s18;s20;s21;s32;s32;s33;s12;s22s44;s19s44;d15;d17;d19;d20;d21;d22;s25s29;s30;s34;s45;s17s31;s20s26;s22s27;s21s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;s23;s23;s24;s24;s25;s25;s27;s28;s29;s30;s31;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s45;s46;s54;s55;s56;/rC:6.8851,-3.3706,0;-6.3965,-1.1421,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-6.2237,-2.1271,0;-5.6335,-.4956,0;6.0139,-1.87,0;5.1499,-3.3746,0;-5.2785,-2.4691,0;-4.6883,-.8376,0;5.1417,-2.3695,0;-4.506,-1.826,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.8809,-5.2424,0;3.6241,-1.498,0;-2.8964,-5.0669,0;-2.5562,-4.1265,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-1.7228,.7046,0;-4.5252,-4.4776,0;-2.2522,-5.8317,0;-.4756,5.0019,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-2.8603,-2.4214,0;-1.92,-2.7616,0;-3.2005,-3.3617,0;3.0742,3.3266,0;2.7592,-2,0;-1.5718,-3.9509,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;.9289,3.9883,0;-.5953,-1.6456,0;6.029,-.2431,0;7.3187,-3.6196,0;-6.8666,-.972,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-6.6066,-2.4487,0;-5.722,-.0035,0;6.0143,-1.37,0;4.7182,-3.6269,0;-5.1922,-2.9616,0;-4.3068,-.5143,0;-.1729,1.4811,0;-4.051,-5.7126,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-4.9076,-4.7998,0;-4.1428,-4.1555,0;-4.8473,-4.0953,0;-2.6345,-6.1538,0;-1.8698,-5.5095,0;-1.93,-6.2141,0;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-2.6902,-1.9512,0;-2.0901,-3.2317,0;-3.6928,-3.4495,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;

Duplicates ChEBI3536_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3536_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3536_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3536_s0_t1.sdf

Formula	C₄₅H₅₃NO₁₄
MW	831.91
InChIKey	FBWFVOCUTSQJSQ-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	60
Number_Rings	6
Number_Bonds	118
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	15
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.38
logP	3.9841
PSA	221.29
MR	213.005
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.39707
PM7_Total_Energy_ev	-10560.81876
PM7_Electronic_Energy_ev	-151493.48283
PM7_Dipole_Debye	2.29332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	609.76
PM7_COSMO_Volue_cubic_ang	980.85
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	2.872482980758411
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{R},7~{S},9~{S},10~{R},12~{E},14~{R},15~{S})-4,12-diacetoxy-1,9-dihydroxy-15-[(2~{R},3~{S})-2-hydroxy-3-[[(~{E})-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)NC(=O)C(=CC)C)O)C)OC(=O)C)(C(CC6C3(CO6)OC(=O)C)O)C
Canonical_SMILES	C/C=C(/C(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(CO[C@H]4C[C@@H]([C@@]3(C(=O)C(=C([C@H]1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)C
InChI	1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,24,29-31,33-34,36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/f/h46H
InChI_3D	1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,24,29-31,33-34,36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+,35-32+/t24-,29-,30-,31-,33-,34+,36-,38-,43-,44+,45+/m0/s1
AuxInfo	1/1/N:37,38,36,39,40,41,42,43,16,2,1,5,6,3,4,9,10,7,8,24,23,25,18,14,20,21,12,11,27,30,29,13,44,45,26,28,15,31,19,17,22,32,33,35,34,46,50,51,54,56,47,49,48,52,55,53,58,59,57,60/E:(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s11;w16;s18;;;;;;;w13s15;s14s23;;s24;s24;s28;s13;s15s28s30;s23s31s32;s25s28s29;s14;s16;s18;s20;s21;s32;s32;s33;s12;s22s44;s19s44;d15;d17;d19;d20;d21;d22;s25s29;s30;s34;s45;s17s31;s20s26;s22s27;s21s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;s23;s23;s24;s24;s25;s25;s27;s28;s29;s30;s31;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s45;s46;s54;s55;s56;/rC:6.8851,-3.3706,0;-6.3965,-1.1421,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-6.2237,-2.1271,0;-5.6335,-.4956,0;6.0139,-1.87,0;5.1499,-3.3746,0;-5.2785,-2.4691,0;-4.6883,-.8376,0;5.1417,-2.3695,0;-4.506,-1.826,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.8809,-5.2424,0;3.6241,-1.498,0;-2.8964,-5.0669,0;-2.5562,-4.1265,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-1.7228,.7046,0;-4.5252,-4.4776,0;-2.2522,-5.8317,0;-.4756,5.0019,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-2.8603,-2.4214,0;-1.92,-2.7616,0;-3.2005,-3.3617,0;3.0742,3.3266,0;2.7592,-2,0;-1.5718,-3.9509,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;.9289,3.9883,0;-.5953,-1.6456,0;6.029,-.2431,0;7.3187,-3.6196,0;-6.8666,-.972,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-6.6066,-2.4487,0;-5.722,-.0035,0;6.0143,-1.37,0;4.7182,-3.6269,0;-5.1922,-2.9616,0;-4.3068,-.5143,0;-.1729,1.4811,0;-4.051,-5.7126,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-4.9076,-4.7998,0;-4.1428,-4.1555,0;-4.8473,-4.0953,0;-2.6345,-6.1538,0;-1.8698,-5.5095,0;-1.93,-6.2141,0;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-2.6902,-1.9512,0;-2.0901,-3.2317,0;-3.6928,-3.4495,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;
Duplicates	ChEBI3536_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3536_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3536_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3536_s0_t1.sdf