CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187310_s0 (101741)

Formula C₃₃H₅₃NO₉

MW 607.78

InChIKey UZMVEOVJASEKLP-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 7

Chiral_Centers 8

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.51

logP 4.3408

PSA 125.08

MR 163.893

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.80221

PM7_Total_Energy_ev -7610.48928

PM7_Electronic_Energy_ev -90429.5118

PM7_Dipole_Debye 7.71604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 556.24

PM7_COSMO_Volue_cubic_ang 810.24

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 9.182

PM7_Global_Hardness_ev 4.591

PM7_Global_Softness_ev 0.21781746896101067

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -1.14775

PM7_Electrophilicity_ev 2.6234441298192115

OPENEYE_Name (~{E},7~{S})-~{N}-[3-[(1~{R},5~{R},6~{R})-5-[(2~{R},3~{S},4~{S},5~{S})-4-hydroxy-3,5-dimethoxy-tetrahydropyran-2-yl]oxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-enyl]-7-methoxy-tetradec-4-enamide

SMILES C1=C(C(=O)C2(C(C1OC3C(C(C(CO3)OC)O)OC)O2)C(=C)CCNC(=O)CCC=CCC(CCCCCCC)OC)C

Canonical_SMILES CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@@]12O[C@@H]1[C@H](O[C@H]1OC[C@@H]([C@@H]([C@@H]1OC)O)OC)C=C(C2=O)C)OC

InChI 1/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)/b13-11+/t24-,25+,26-,28-,29-,31+,32+,33-/m0/s1

AuxInfo 1/1/N:18,17,4,21,19,20,26,27,28,29,5,30,6,22,31,23,25,24,32,1,9,2,7,33,10,12,8,13,14,3,11,15,16,34,36,39,35,43,41,42,37,40,38/F:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;w5;d4;;;s1;s10;s9;s12;s13;s14;s3s7s11;s2;;;;;s5;s6;s7;s8s22;s18;s26;s27;s28;s29;s30;s24;s23s31;s8s32;d3;d8;s9s15;s11s16;s13;s10s15;s12s19;s14s20;s21s33;s1;s4;s4;s5;s6;s9;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s39;/rC:;0,-1.0052,0;.8675,-1.5027,0;2.1111,-3.3823,0;8.1107,-2.6476,0;8.977,-3.1472,0;2.6107,-2.5161,0;6.1103,-1.6485,0;.4375,3.5449,0;.8675,.5077,0;1.735,0,0;-.4359,4.0424,0;-1.2976,3.5347,0;-1.2946,2.5347,0;-.4211,2.0373,0;1.735,-1.0009,0;-.8653,-1.5065,0;8.981,-12.1472,0;-2.2201,6.1351,0;-2.2224,-.0541,0;6.9779,-5.1481,0;8.1103,-1.6476,0;8.9774,-4.1472,0;3.6107,-2.5156,0;7.1103,-1.648,0;8.9806,-11.1472,0;8.9801,-10.1472,0;8.9797,-9.1472,0;8.9792,-8.1472,0;8.9788,-7.1472,0;8.9783,-6.1472,0;4.6107,-2.5152,0;8.9779,-5.1472,0;5.6107,-2.5147,0;.8694,-2.5027,0;5.6099,-.7827,0;.4494,2.5398,0;2.6018,-.5004,0;-3.0195,3.2224,0;.2232,1.2725,0;-1.5713,5.3741,0;-1.885,.8873,0;7.9779,-5.1476,0;-.4337,.2487,0;2.3613,-3.8152,0;1.6111,-3.3825,0;7.6778,-2.8978,0;9.4099,-2.897,0;.6048,4.0161,0;.9308,3.4629,0;1.1896,.8901,0;1.9863,.4323,0;-.1172,4.4276,0;-1.4718,4.0034,0;-1.7873,2.6196,0;-.741,1.653,0;-.6147,-1.9391,0;-1.1159,-1.0738,0;-1.2979,-1.7571,0;8.481,-12.1474,0;9.481,-12.147,0;8.9812,-12.6472,0;-2.6006,5.8107,0;-1.8396,6.4595,0;-2.5444,6.5156,0;-1.7517,-.2227,0;-2.693,.1146,0;-2.3911,-.5247,0;6.9777,-4.6481,0;6.9781,-5.6481,0;6.4779,-5.1483,0;8.1101,-1.1476,0;8.6103,-1.6473,0;8.4774,-4.1474,0;9.4774,-4.147,0;3.6105,-2.0156,0;3.6109,-3.0156,0;7.1101,-1.148,0;7.1105,-2.148,0;9.4806,-11.147,0;8.4806,-11.1474,0;9.4801,-10.147,0;8.4801,-10.1474,0;9.4797,-9.147,0;8.4797,-9.1474,0;9.4792,-8.147,0;8.4792,-8.1474,0;9.4788,-7.147,0;8.4788,-7.1474,0;9.4783,-6.147,0;8.4783,-6.1474,0;4.6105,-2.0152,0;4.6109,-3.0152,0;9.4779,-5.147,0;5.8609,-2.9476,0;-3.3427,3.6038,0;

Duplicates ChEBI187310_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187310_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187310_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187310_s0.sdf

Formula	C₃₃H₅₃NO₉
MW	607.78
InChIKey	UZMVEOVJASEKLP-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	7
Chiral_Centers	8
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.51
logP	4.3408
PSA	125.08
MR	163.893
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.80221
PM7_Total_Energy_ev	-7610.48928
PM7_Electronic_Energy_ev	-90429.5118
PM7_Dipole_Debye	7.71604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	556.24
PM7_COSMO_Volue_cubic_ang	810.24
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	9.182
PM7_Global_Hardness_ev	4.591
PM7_Global_Softness_ev	0.21781746896101067
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-1.14775
PM7_Electrophilicity_ev	2.6234441298192115
OPENEYE_Name	(~{E},7~{S})-~{N}-[3-[(1~{R},5~{R},6~{R})-5-[(2~{R},3~{S},4~{S},5~{S})-4-hydroxy-3,5-dimethoxy-tetrahydropyran-2-yl]oxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-enyl]-7-methoxy-tetradec-4-enamide
SMILES	C1=C(C(=O)C2(C(C1OC3C(C(C(CO3)OC)O)OC)O2)C(=C)CCNC(=O)CCC=CCC(CCCCCCC)OC)C
Canonical_SMILES	CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@@]12O[C@@H]1[C@H](O[C@H]1OC[C@@H]([C@@H]([C@@H]1OC)O)OC)C=C(C2=O)C)OC
InChI	1/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35)/b13-11+/t24-,25+,26-,28-,29-,31+,32+,33-/m0/s1
AuxInfo	1/1/N:18,17,4,21,19,20,26,27,28,29,5,30,6,22,31,23,25,24,32,1,9,2,7,33,10,12,8,13,14,3,11,15,16,34,36,39,35,43,41,42,37,40,38/F:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;w5;d4;;;s1;s10;s9;s12;s13;s14;s3s7s11;s2;;;;;s5;s6;s7;s8s22;s18;s26;s27;s28;s29;s30;s24;s23s31;s8s32;d3;d8;s9s15;s11s16;s13;s10s15;s12s19;s14s20;s21s33;s1;s4;s4;s5;s6;s9;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s39;/rC:;0,-1.0052,0;.8675,-1.5027,0;2.1111,-3.3823,0;8.1107,-2.6476,0;8.977,-3.1472,0;2.6107,-2.5161,0;6.1103,-1.6485,0;.4375,3.5449,0;.8675,.5077,0;1.735,0,0;-.4359,4.0424,0;-1.2976,3.5347,0;-1.2946,2.5347,0;-.4211,2.0373,0;1.735,-1.0009,0;-.8653,-1.5065,0;8.981,-12.1472,0;-2.2201,6.1351,0;-2.2224,-.0541,0;6.9779,-5.1481,0;8.1103,-1.6476,0;8.9774,-4.1472,0;3.6107,-2.5156,0;7.1103,-1.648,0;8.9806,-11.1472,0;8.9801,-10.1472,0;8.9797,-9.1472,0;8.9792,-8.1472,0;8.9788,-7.1472,0;8.9783,-6.1472,0;4.6107,-2.5152,0;8.9779,-5.1472,0;5.6107,-2.5147,0;.8694,-2.5027,0;5.6099,-.7827,0;.4494,2.5398,0;2.6018,-.5004,0;-3.0195,3.2224,0;.2232,1.2725,0;-1.5713,5.3741,0;-1.885,.8873,0;7.9779,-5.1476,0;-.4337,.2487,0;2.3613,-3.8152,0;1.6111,-3.3825,0;7.6778,-2.8978,0;9.4099,-2.897,0;.6048,4.0161,0;.9308,3.4629,0;1.1896,.8901,0;1.9863,.4323,0;-.1172,4.4276,0;-1.4718,4.0034,0;-1.7873,2.6196,0;-.741,1.653,0;-.6147,-1.9391,0;-1.1159,-1.0738,0;-1.2979,-1.7571,0;8.481,-12.1474,0;9.481,-12.147,0;8.9812,-12.6472,0;-2.6006,5.8107,0;-1.8396,6.4595,0;-2.5444,6.5156,0;-1.7517,-.2227,0;-2.693,.1146,0;-2.3911,-.5247,0;6.9777,-4.6481,0;6.9781,-5.6481,0;6.4779,-5.1483,0;8.1101,-1.1476,0;8.6103,-1.6473,0;8.4774,-4.1474,0;9.4774,-4.147,0;3.6105,-2.0156,0;3.6109,-3.0156,0;7.1101,-1.148,0;7.1105,-2.148,0;9.4806,-11.147,0;8.4806,-11.1474,0;9.4801,-10.147,0;8.4801,-10.1474,0;9.4797,-9.147,0;8.4797,-9.1474,0;9.4792,-8.147,0;8.4792,-8.1474,0;9.4788,-7.147,0;8.4788,-7.1474,0;9.4783,-6.147,0;8.4783,-6.1474,0;4.6105,-2.0152,0;4.6109,-3.0152,0;9.4779,-5.147,0;5.8609,-2.9476,0;-3.3427,3.6038,0;
Duplicates	ChEBI187310_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187310_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187310_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187310_s0.sdf