CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184032_p7 (98768)

Formula C₃₅H₄₉NO₁₀

MW 643.77

InChIKey CZULHKGIAJASAA-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 8

Number_Bonds 103

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.07

logP 2.1313

PSA 159.58

MR 170.537

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.67961

PM7_Total_Energy_ev -8096.32866

PM7_Electronic_Energy_ev -100102.06727

PM7_Dipole_Debye 22.28698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.021

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 533.65

PM7_COSMO_Volue_cubic_ang 753.71

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 8.021

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 2.664518031995587

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-[(1~{R})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OC8C(C(C(C(O8)C(=O)[O-])O)O)O

Canonical_SMILES CO[C@]12CC[C@]3(C[C@@H]1[C@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[N@H+](CC1)CC1CC1)ccc2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/f/h36H

InChI_3D 1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/p+1/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1

AuxInfo 1/1/N:29,30,31,28,32,9,10,1,2,11,12,13,15,8,14,33,17,3,6,18,19,4,22,21,23,5,16,7,24,20,35,34,26,25,27,36,42,41,43,37,40,44,46,45,39,38/E:(1,2,3)(6,7)(40,41)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;;s9;;s11;;;s13;s7;s9s10;s14;s8;;s16;s21;s22;s23;s4s13s20;s11s14s19s25;s12s18s20;;;;;;s17;s18s28;s29s30s31s34;s15s19s33;d7;s5s20;s16s24;s7;s21;s22;s23;s34;s6s24;s27s32;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s41;s42;s43;s44;s36;/rC:3.7892,4.4227,0;2.8037,4.2529,0;4.4289,3.6541,0;4.0832,2.7158,0;3.0978,2.546,0;2.458,3.3146,0;-1.2132,2.441,0;5.6157,3.5229,0;6.0961,7.2973,0;5.3558,7.9696,0;6.0145,.9074,0;5.4812,.0614,0;4.0832,2.7158,0;6.0145,.9074,0;4.6165,3.5617,0;-.8675,1.5027,0;5.1423,6.9907,0;5.4812,.0614,0;6.0817,2.6381,0;3.8517,1.1144,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.5492,1.831,0;5.5485,1.7922,0;4.482,.1002,0;6.7229,-1.5262,0;8.9526,-1.357,0;7.6487,-1.9045,0;8.4052,-.0531,0;3.4155,-1.5917,0;5.379,5.2568,0;7.1012,-.6005,0;8.0269,-.9788,0;5.6157,3.5229,0;-.5734,3.2096,0;2.9547,1.5563,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;7.4795,.3252,0;1.4725,3.1448,0;3.9487,-.7457,0;3.962,4.8919,0;2.4838,4.6372,0;5.5481,4.0183,0;6.0919,3.6755,0;6.4913,7.6035,0;6.3293,6.855,0;4.8932,8.1592,0;5.6228,8.3924,0;6.4097,1.2136,0;6.3847,.5713,0;5.9441,-.1277,0;5.3753,-.4272,0;3.688,2.4095,0;3.713,3.0518,0;6.4097,1.2136,0;6.3847,.5713,0;4.1536,3.7509,0;4.7224,4.0504,0;-1.3597,1.4149,0;4.6427,7.0105,0;5.3753,-.4272,0;6.5813,2.6187,0;3.4675,.7945,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.1858,-1.7154,0;6.2601,-1.3371,0;6.5338,-1.9891,0;9.1417,-.8942,0;8.7635,-1.8199,0;9.4155,-1.5462,0;8.1115,-2.0936,0;7.1858,-1.7154,0;7.4595,-2.3673,0;7.9423,.1361,0;8.868,-.2422,0;8.5943,.4098,0;2.9925,-1.325,0;3.8385,-1.8583,0;3.1488,-2.0146,0;5.8744,5.3245,0;4.8836,5.1892,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;7.9749,.3928,0;6.0919,3.6755,0;

Duplicates ChEBI184032_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184032_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184032_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184032_p7.sdf

Formula	C₃₅H₄₉NO₁₀
MW	643.77
InChIKey	CZULHKGIAJASAA-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	8
Number_Bonds	103
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.07
logP	2.1313
PSA	159.58
MR	170.537
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.67961
PM7_Total_Energy_ev	-8096.32866
PM7_Electronic_Energy_ev	-100102.06727
PM7_Dipole_Debye	22.28698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.021
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	533.65
PM7_COSMO_Volue_cubic_ang	753.71
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	8.021
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	2.664518031995587
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-[(1~{R})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OC8C(C(C(C(O8)C(=O)[O-])O)O)O
Canonical_SMILES	CO[C@]12CC[C@]3(C[C@@H]1[C@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[N@H+](CC1)CC1CC1)ccc2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/f/h36H
InChI_3D	1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/p+1/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1
AuxInfo	1/1/N:29,30,31,28,32,9,10,1,2,11,12,13,15,8,14,33,17,3,6,18,19,4,22,21,23,5,16,7,24,20,35,34,26,25,27,36,42,41,43,37,40,44,46,45,39,38/E:(1,2,3)(6,7)(40,41)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;;s9;;s11;;;s13;s7;s9s10;s14;s8;;s16;s21;s22;s23;s4s13s20;s11s14s19s25;s12s18s20;;;;;;s17;s18s28;s29s30s31s34;s15s19s33;d7;s5s20;s16s24;s7;s21;s22;s23;s34;s6s24;s27s32;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s41;s42;s43;s44;s36;/rC:3.7892,4.4227,0;2.8037,4.2529,0;4.4289,3.6541,0;4.0832,2.7158,0;3.0978,2.546,0;2.458,3.3146,0;-1.2132,2.441,0;5.6157,3.5229,0;6.0961,7.2973,0;5.3558,7.9696,0;6.0145,.9074,0;5.4812,.0614,0;4.0832,2.7158,0;6.0145,.9074,0;4.6165,3.5617,0;-.8675,1.5027,0;5.1423,6.9907,0;5.4812,.0614,0;6.0817,2.6381,0;3.8517,1.1144,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.5492,1.831,0;5.5485,1.7922,0;4.482,.1002,0;6.7229,-1.5262,0;8.9526,-1.357,0;7.6487,-1.9045,0;8.4052,-.0531,0;3.4155,-1.5917,0;5.379,5.2568,0;7.1012,-.6005,0;8.0269,-.9788,0;5.6157,3.5229,0;-.5734,3.2096,0;2.9547,1.5563,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;7.4795,.3252,0;1.4725,3.1448,0;3.9487,-.7457,0;3.962,4.8919,0;2.4838,4.6372,0;5.5481,4.0183,0;6.0919,3.6755,0;6.4913,7.6035,0;6.3293,6.855,0;4.8932,8.1592,0;5.6228,8.3924,0;6.4097,1.2136,0;6.3847,.5713,0;5.9441,-.1277,0;5.3753,-.4272,0;3.688,2.4095,0;3.713,3.0518,0;6.4097,1.2136,0;6.3847,.5713,0;4.1536,3.7509,0;4.7224,4.0504,0;-1.3597,1.4149,0;4.6427,7.0105,0;5.3753,-.4272,0;6.5813,2.6187,0;3.4675,.7945,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.1858,-1.7154,0;6.2601,-1.3371,0;6.5338,-1.9891,0;9.1417,-.8942,0;8.7635,-1.8199,0;9.4155,-1.5462,0;8.1115,-2.0936,0;7.1858,-1.7154,0;7.4595,-2.3673,0;7.9423,.1361,0;8.868,-.2422,0;8.5943,.4098,0;2.9925,-1.325,0;3.8385,-1.8583,0;3.1488,-2.0146,0;5.8744,5.3245,0;4.8836,5.1892,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;7.9749,.3928,0;6.0919,3.6755,0;
Duplicates	ChEBI184032_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184032_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184032_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184032_p7.sdf