CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107671_t1 (8197)

Formula C₄₇H₅₃NO₁₃

MW 839.93

InChIKey XLTGOACNFMTTTM-GVPZZKQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 120

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.32

logP 4.6915

PSA 204.22

MR 218.538

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.87371

PM7_Total_Energy_ev -10510.935

PM7_Electronic_Energy_ev -151581.74984

PM7_Dipole_Debye 4.98947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 623.68

PM7_COSMO_Volue_cubic_ang 998.61

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 8.954

PM7_Global_Hardness_ev 4.477

PM7_Global_Softness_ev 0.2233638597274961

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.11925

PM7_Electrophilicity_ev 2.827900826446281

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

SMILES c1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(C4=C(C(=O)C5(C(C(C(C3)(C4(C)C)O)OCc6ccccc6)C7(COC7CC5O)OC(=O)C)C)OC(=O)C)C)O

Canonical_SMILES CC(=O)OC1=C2[C@@H](C)[C@@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C[C@](C2(C)C)([C@H]([C@H]2[C@@](C1=O)(C)[C@@H](O)C[C@@H]1[C@]2(CO1)OC(=O)C)OCc1ccccc1)O

InChI 1/C47H53NO13/c1-26-32(60-43(55)37(52)36(30-18-12-8-13-19-30)48-42(54)31-20-14-9-15-21-31)23-47(56)41(57-24-29-16-10-7-11-17-29)39-45(6,33(51)22-34-46(39,25-58-34)61-28(3)50)40(53)38(59-27(2)49)35(26)44(47,4)5/h7-21,26,32-34,36-37,39,41,51-52,56H,22-25H2,1-6H3,(H,48,54)/f/h48H

InChI_3D 1S/C47H53NO13/c1-26-32(60-43(55)37(52)36(30-18-12-8-13-19-30)48-42(54)31-20-14-9-15-21-31)23-47(56)41(57-24-29-16-10-7-11-17-29)39-45(6,33(51)22-34-46(39,25-58-34)61-28(3)50)40(53)38(59-27(2)49)35(26)44(47,4)5/h7-21,26,32-34,36-37,39,41,51-52,56H,22-25H2,1-6H3,(H,48,54)/b38-35+/t26-,32-,33-,34+,36-,37+,39-,41-,45+,46-,47+/m0/s1

AuxInfo 1/1/N:39,40,41,42,43,44,2,3,1,6,7,8,9,4,5,12,13,14,15,10,11,27,26,45,28,20,23,24,17,18,16,30,33,32,19,46,47,29,31,21,34,22,25,35,36,38,37,48,51,52,55,57,49,50,53,56,61,54,58,59,60/E:(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;;s16;;;;;;;w19s21;s20s26;;s27;s27;s31;s19;s21s31s33;s26s34s35;s28s31s32;s20;s23;s24;s35;s35;s36;s17;s18;s25s46;s22s46;d21;d22;d23;d24;d25;s28s32;s33;s37;s47;s23s29;s25s30;s24s38;s34s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s26;s26;s27;s27;s28;s28;s30;s31;s32;s33;s34;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s47;s48;s55;s56;s57;/rC:-4.6089,-7.6487,0;7.7499,-2.8686,0;.5707,-4.726,0;-3.6239,-7.476,0;-5.2554,-6.8857,0;6.8865,-3.3731,0;7.7505,-1.8686,0;.398,-3.741,0;-.1923,-5.3725,0;-3.282,-6.5307,0;-4.9135,-5.9405,0;6.0148,-2.8726,0;6.8788,-1.368,0;-.5473,-3.399,0;-1.1375,-5.0306,0;-3.925,-5.7582,0;6.0065,-1.8675,0;-1.3198,-4.0421,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.5848,-4.8178,0;-.066,4.0896,0;3.3527,-1.9878,0;-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;-.4756,5.0019,0;2.643,-2.6924,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;5.1394,-1.3695,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-2.6004,-4.6423,0;3.0742,3.3266,0;-4.2291,-4.053,0;-.6512,3.2788,0;4.3176,-2.2501,0;-2.2241,-1.0564,0;5.7182,-.1594,0;5.4717,3.5692,0;2.004,-.9663,0;-2.8603,-2.4214,0;.9289,3.9883,0;-.5953,-1.6456,0;3.0973,-1.021,0;4.2722,-.8715,0;-4.779,-8.1189,0;8.1835,-3.1176,0;1.0409,-4.8961,0;-3.3023,-7.8588,0;-5.7475,-6.9742,0;6.8884,-3.8731,0;8.1833,-1.6182,0;.7808,-3.4194,0;-.1038,-5.8646,0;-2.7895,-6.4444,0;-5.2368,-5.5591,0;5.5831,-3.1248,0;6.8791,-.868,0;-.6336,-2.9066,0;-1.5189,-5.3538,0;-.1729,1.4811,0;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;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;2.9953,-3.0472,0;2.2907,-2.3376,0;2.2882,-3.0447,0;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;4.8904,-1.8031,0;5.3883,-.9359,0;-2.7303,-3.5318,0;-1.4498,-2.9316,0;-2.2782,-5.0247,0;5.3015,4.0394,0;1.6499,-1.3193,0;-2.9481,-1.9291,0;

Duplicates CHEMBL107671_t1;CHEMBL357748_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107671_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107671_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107671_t1.sdf

Formula	C₄₇H₅₃NO₁₃
MW	839.93
InChIKey	XLTGOACNFMTTTM-GVPZZKQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	120
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.32
logP	4.6915
PSA	204.22
MR	218.538
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.87371
PM7_Total_Energy_ev	-10510.935
PM7_Electronic_Energy_ev	-151581.74984
PM7_Dipole_Debye	4.98947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	623.68
PM7_COSMO_Volue_cubic_ang	998.61
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	8.954
PM7_Global_Hardness_ev	4.477
PM7_Global_Softness_ev	0.2233638597274961
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.11925
PM7_Electrophilicity_ev	2.827900826446281
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{S})-4,12-diacetoxy-2-benzyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-15-yl] (2~{R},3~{S})-3-benzamido-2-hydroxy-3-phenyl-propanoate
SMILES	c1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(C4=C(C(=O)C5(C(C(C(C3)(C4(C)C)O)OCc6ccccc6)C7(COC7CC5O)OC(=O)C)C)OC(=O)C)C)O
Canonical_SMILES	CC(=O)OC1=C2[C@@H](C)[C@@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C[C@](C2(C)C)([C@H]([C@H]2[C@@](C1=O)(C)[C@@H](O)C[C@@H]1[C@]2(CO1)OC(=O)C)OCc1ccccc1)O
InChI	1/C47H53NO13/c1-26-32(60-43(55)37(52)36(30-18-12-8-13-19-30)48-42(54)31-20-14-9-15-21-31)23-47(56)41(57-24-29-16-10-7-11-17-29)39-45(6,33(51)22-34-46(39,25-58-34)61-28(3)50)40(53)38(59-27(2)49)35(26)44(47,4)5/h7-21,26,32-34,36-37,39,41,51-52,56H,22-25H2,1-6H3,(H,48,54)/f/h48H
InChI_3D	1S/C47H53NO13/c1-26-32(60-43(55)37(52)36(30-18-12-8-13-19-30)48-42(54)31-20-14-9-15-21-31)23-47(56)41(57-24-29-16-10-7-11-17-29)39-45(6,33(51)22-34-46(39,25-58-34)61-28(3)50)40(53)38(59-27(2)49)35(26)44(47,4)5/h7-21,26,32-34,36-37,39,41,51-52,56H,22-25H2,1-6H3,(H,48,54)/b38-35+/t26-,32-,33-,34+,36-,37+,39-,41-,45+,46-,47+/m0/s1
AuxInfo	1/1/N:39,40,41,42,43,44,2,3,1,6,7,8,9,4,5,12,13,14,15,10,11,27,26,45,28,20,23,24,17,18,16,30,33,32,19,46,47,29,31,21,34,22,25,35,36,38,37,48,51,52,55,57,49,50,53,56,61,54,58,59,60/E:(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;;s16;;;;;;;w19s21;s20s26;;s27;s27;s31;s19;s21s31s33;s26s34s35;s28s31s32;s20;s23;s24;s35;s35;s36;s17;s18;s25s46;s22s46;d21;d22;d23;d24;d25;s28s32;s33;s37;s47;s23s29;s25s30;s24s38;s34s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s26;s26;s27;s27;s28;s28;s30;s31;s32;s33;s34;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s47;s48;s55;s56;s57;/rC:-4.6089,-7.6487,0;7.7499,-2.8686,0;.5707,-4.726,0;-3.6239,-7.476,0;-5.2554,-6.8857,0;6.8865,-3.3731,0;7.7505,-1.8686,0;.398,-3.741,0;-.1923,-5.3725,0;-3.282,-6.5307,0;-4.9135,-5.9405,0;6.0148,-2.8726,0;6.8788,-1.368,0;-.5473,-3.399,0;-1.1375,-5.0306,0;-3.925,-5.7582,0;6.0065,-1.8675,0;-1.3198,-4.0421,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.5848,-4.8178,0;-.066,4.0896,0;3.3527,-1.9878,0;-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;-.4756,5.0019,0;2.643,-2.6924,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;5.1394,-1.3695,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-2.6004,-4.6423,0;3.0742,3.3266,0;-4.2291,-4.053,0;-.6512,3.2788,0;4.3176,-2.2501,0;-2.2241,-1.0564,0;5.7182,-.1594,0;5.4717,3.5692,0;2.004,-.9663,0;-2.8603,-2.4214,0;.9289,3.9883,0;-.5953,-1.6456,0;3.0973,-1.021,0;4.2722,-.8715,0;-4.779,-8.1189,0;8.1835,-3.1176,0;1.0409,-4.8961,0;-3.3023,-7.8588,0;-5.7475,-6.9742,0;6.8884,-3.8731,0;8.1833,-1.6182,0;.7808,-3.4194,0;-.1038,-5.8646,0;-2.7895,-6.4444,0;-5.2368,-5.5591,0;5.5831,-3.1248,0;6.8791,-.868,0;-.6336,-2.9066,0;-1.5189,-5.3538,0;-.1729,1.4811,0;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;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;2.9953,-3.0472,0;2.2907,-2.3376,0;2.2882,-3.0447,0;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;4.8904,-1.8031,0;5.3883,-.9359,0;-2.7303,-3.5318,0;-1.4498,-2.9316,0;-2.2782,-5.0247,0;5.3015,4.0394,0;1.6499,-1.3193,0;-2.9481,-1.9291,0;
Duplicates	CHEMBL107671_t1;CHEMBL357748_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107671_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107671_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107671_t1.sdf