CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184034_p0 (98769)

Formula C₃₂H₄₉NO₉

MW 591.74

InChIKey DBUCFOVFALNEOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 97

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.93

logP 0.9291

PSA 160.15

MR 156.786

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.1858

PM7_Total_Energy_ev -7438.15119

PM7_Electronic_Energy_ev -88526.49009

PM7_Dipole_Debye 6.59496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 499.71

PM7_COSMO_Volue_cubic_ang 690.74

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 2.289746265328874

OPENEYE_Name [(1~{R},2~{S},4~{S},6~{S},9~{S},10~{R},11~{S},12~{S},14~{R},15~{S},18~{S},19~{S},22~{S},23~{S},25~{R})-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl] (~{Z})-2-methylbut-2-enoate

SMILES C(=C(C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C)C)C

Canonical_SMILES C/C=C(C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C)/C

InChI 1/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3

InChI_3D 1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1

AuxInfo 1/0/N:28,30,29,31,32,1,6,4,5,7,8,9,10,13,12,11,17,2,14,15,16,18,20,19,3,21,26,23,24,22,25,27,33,36,34,40,37,38,39,41,42,35/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s6;;s8;;;;;s4;s5;s12;s6s13;s7;s8;s10;s9s14;s11s15s21;s10s15;s11s16s23;s16s20;s18s25;s14s19;s1;s2;s17;s21;s26;s12s13s18;d3;s22s27;s20;s23;s24;s25;s26;s27;s3s19;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;s37;s38;s39;s40;s41;/rC:;-.5,-.866,0;0,-1.7321,0;1.141,-4.7564,0;.375,-4.1136,0;-6.7314,-4.2729,0;-6.012,-3.5783,0;-.5647,-4.4556,0;-.7383,-5.4404,0;-1.6896,-3.0159,0;-1.7286,-5.5796,0;-3.8476,-5.0998,0;-5.5282,-5.5189,0;.9674,-5.7412,0;-.5647,-4.4556,0;-3.1282,-4.4052,0;-6.4894,-5.2432,0;-5.0508,-3.8539,0;.375,-4.1136,0;-2.6508,-2.7402,0;.0277,-6.0832,0;-.7383,-5.4404,0;-1.4476,-3.9862,0;-2.167,-4.6808,0;-3.3702,-3.4349,0;-4.3314,-3.1593,0;-2.538,-5.5303,0;-.5,.866,0;-1.5,-.866,0;-6.6724,-6.9836,0;-.1459,-7.068,0;-5.7472,-2.1306,0;-4.8088,-4.8242,0;1,-1.7321,0;-1.6166,-5.9187,0;-3.4598,-2.1525,0;-2.4089,-3.7105,0;-1.4476,-3.9862,0;-4.0895,-4.1296,0;-3.8931,-2.2605,0;-3.8502,-6.6882,0;-.5,-2.5981,0;.5,0,0;1.391,-4.3234,0;1.6109,-4.9274,0;.125,-3.6806,0;.758,-3.7922,0;-7.1881,-4.4763,0;-7.011,-3.8584,0;-6.4165,-3.2844,0;-5.7928,-3.1289,0;-1.0647,-4.4556,0;-.6515,-3.9632,0;-.9883,-5.8735,0;-1.2082,-5.2694,0;-1.6373,-2.5186,0;-1.1908,-2.981,0;-1.6076,-6.0648,0;-2.1985,-5.7506,0;-3.4431,-5.3937,0;-4.0668,-5.5492,0;-5.1237,-5.8128,0;-5.7474,-5.9683,0;.5844,-5.4198,0;-.1817,-4.777,0;-3.2492,-3.92,0;-6.9882,-5.2781,0;-5.4104,-4.2012,0;.758,-3.7922,0;-2.4316,-2.2908,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-6.1751,-7.0359,0;-7.1696,-6.9314,0;-6.7246,-7.4809,0;.3465,-7.1549,0;-.6383,-6.9812,0;-.2328,-7.5604,0;-6.0411,-2.5351,0;-5.4533,-1.7261,0;-6.1517,-1.8367,0;-3.4076,-1.6552,0;-2.5299,-3.2254,0;-1.5686,-3.501,0;-4.5701,-3.9917,0;-4.1726,-1.8459,0;-3.7511,-7.1783,0;

Duplicates ChEBI184034_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184034_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184034_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184034_p0.sdf

Formula	C₃₂H₄₉NO₉
MW	591.74
InChIKey	DBUCFOVFALNEOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	97
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.93
logP	0.9291
PSA	160.15
MR	156.786
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.1858
PM7_Total_Energy_ev	-7438.15119
PM7_Electronic_Energy_ev	-88526.49009
PM7_Dipole_Debye	6.59496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	499.71
PM7_COSMO_Volue_cubic_ang	690.74
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	2.289746265328874
OPENEYE_Name	[(1~{R},2~{S},4~{S},6~{S},9~{S},10~{R},11~{S},12~{S},14~{R},15~{S},18~{S},19~{S},22~{S},23~{S},25~{R})-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C)C)C
Canonical_SMILES	C/C=C(C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C)/C
InChI	1/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3
InChI_3D	1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1
AuxInfo	1/0/N:28,30,29,31,32,1,6,4,5,7,8,9,10,13,12,11,17,2,14,15,16,18,20,19,3,21,26,23,24,22,25,27,33,36,34,40,37,38,39,41,42,35/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s6;;s8;;;;;s4;s5;s12;s6s13;s7;s8;s10;s9s14;s11s15s21;s10s15;s11s16s23;s16s20;s18s25;s14s19;s1;s2;s17;s21;s26;s12s13s18;d3;s22s27;s20;s23;s24;s25;s26;s27;s3s19;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;s37;s38;s39;s40;s41;/rC:;-.5,-.866,0;0,-1.7321,0;1.141,-4.7564,0;.375,-4.1136,0;-6.7314,-4.2729,0;-6.012,-3.5783,0;-.5647,-4.4556,0;-.7383,-5.4404,0;-1.6896,-3.0159,0;-1.7286,-5.5796,0;-3.8476,-5.0998,0;-5.5282,-5.5189,0;.9674,-5.7412,0;-.5647,-4.4556,0;-3.1282,-4.4052,0;-6.4894,-5.2432,0;-5.0508,-3.8539,0;.375,-4.1136,0;-2.6508,-2.7402,0;.0277,-6.0832,0;-.7383,-5.4404,0;-1.4476,-3.9862,0;-2.167,-4.6808,0;-3.3702,-3.4349,0;-4.3314,-3.1593,0;-2.538,-5.5303,0;-.5,.866,0;-1.5,-.866,0;-6.6724,-6.9836,0;-.1459,-7.068,0;-5.7472,-2.1306,0;-4.8088,-4.8242,0;1,-1.7321,0;-1.6166,-5.9187,0;-3.4598,-2.1525,0;-2.4089,-3.7105,0;-1.4476,-3.9862,0;-4.0895,-4.1296,0;-3.8931,-2.2605,0;-3.8502,-6.6882,0;-.5,-2.5981,0;.5,0,0;1.391,-4.3234,0;1.6109,-4.9274,0;.125,-3.6806,0;.758,-3.7922,0;-7.1881,-4.4763,0;-7.011,-3.8584,0;-6.4165,-3.2844,0;-5.7928,-3.1289,0;-1.0647,-4.4556,0;-.6515,-3.9632,0;-.9883,-5.8735,0;-1.2082,-5.2694,0;-1.6373,-2.5186,0;-1.1908,-2.981,0;-1.6076,-6.0648,0;-2.1985,-5.7506,0;-3.4431,-5.3937,0;-4.0668,-5.5492,0;-5.1237,-5.8128,0;-5.7474,-5.9683,0;.5844,-5.4198,0;-.1817,-4.777,0;-3.2492,-3.92,0;-6.9882,-5.2781,0;-5.4104,-4.2012,0;.758,-3.7922,0;-2.4316,-2.2908,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-6.1751,-7.0359,0;-7.1696,-6.9314,0;-6.7246,-7.4809,0;.3465,-7.1549,0;-.6383,-6.9812,0;-.2328,-7.5604,0;-6.0411,-2.5351,0;-5.4533,-1.7261,0;-6.1517,-1.8367,0;-3.4076,-1.6552,0;-2.5299,-3.2254,0;-1.5686,-3.501,0;-4.5701,-3.9917,0;-4.1726,-1.8459,0;-3.7511,-7.1783,0;
Duplicates	ChEBI184034_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184034_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184034_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184034_p0.sdf