CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4387_p0 (1727)

Formula C₂₇H₄₁NO₈

MW 507.62

InChIKey DTTPWCNKTMQMTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.61

logP 1.2878

PSA 95.92

MR 131.382

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.9295

PM7_Total_Energy_ev -6417.30132

PM7_Electronic_Energy_ev -74089.37335

PM7_Dipole_Debye 4.20506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev 1.34

PM7_COSMO_Area_square_ang 432.13

PM7_COSMO_Volue_cubic_ang 600.6

PM7_Electron_Affinity_ev -1.34

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 9.67

PM7_Global_Hardness_ev 4.835

PM7_Global_Softness_ev 0.20682523267838676

PM7_Chemical_Potential_ev -3.495

PM7_Electronigativity_ev 3.495

PM7_Back_Donation_Energy_ev -1.20875

PM7_Electrophilicity_ev 1.2631876938986557

OPENEYE_Name [(1~{R},2~{S},3~{S},4~{S},5~{R},6~{S},8~{R},12~{S},13~{S},14~{S},16~{R},19~{S},20~{R},21~{S})-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl] acetate

SMILES C(=O)(C)OC1C2C34C(C15C6(CC(C7CC3(C6C7OC)O)OC)OCO5)N(CC2(CCC4OC)C)CC

Canonical_SMILES CO[C@H]1C[C@@]23OCO[C@]43[C@@H](OC(=O)C)[C@H]3[C@@]5([C@@]6(C[C@H]1[C@@H]([C@H]26)OC)O)[C@@H]4N(CC)C[C@]3(C)CC[C@@H]5OC

InChI 1/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3

InChI_3D 1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1

AuxInfo 1/0/N:23,21,22,25,24,26,27,2,3,4,5,6,7,1,8,13,12,14,10,9,15,11,17,20,18,16,19,28,29,32,35,34,36,30,31,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4;;;;s2;s5s8;s8s10;s9;s9s11s12;s3s6s9;s5s10;s11s15s18;s4s10s16;s1;s17;;;;;s23;s6s11s27;d1;s7s18;s7s19;s20;s1s15;s12s24;s13s25;s14s26;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;/rC:;2.5515,1.7613,0;1.5734,1.5534,0;-4.2573,1.3602,0;-1.5566,1.387,0;-.0739,2.0886,0;-.3694,1.1791,0;-3.2792,1.5681,0;1.0441,3.1247,0;-4.0882,2.9694,0;-.434,3.7828,0;2.8605,2.7124,0;-2.4702,.9803,0;-3.1747,2.5626,0;.375,2.3816,0;.5441,3.9907,0;.9042,2.2965,0;-1.4521,2.3816,0;-.5385,2.7883,0;-4.7573,2.2262,0;-.5,-.866,0;1.8824,2.5045,0;-1.9291,3.602,0;5.2886,1.4213,0;-4.4483,-.93,0;-2.3249,5.178,0;-1.7212,2.6239,0;-.743,2.8318,0;1,0,0;-1.3476,1.387,0;.1306,2.0452,0;-5.7355,2.4341,0;-.5,.866,0;4.4057,1.8908,0;-3.729,-.2353,0;-2.6339,4.227,0;2.569,1.2616,0;3.0467,1.6917,0;1.1494,1.2884,0;1.7607,1.0898,0;-4.7141,1.1568,0;-4.1028,.8847,0;-1.4357,.9019,0;-1.0578,1.4219,0;-.4979,1.8237,0;.1134,1.625,0;-.5239,.7036,0;.0874,.9758,0;-3.3831,1.079,0;.5469,3.177,0;-4.5773,3.0733,0;-.7686,4.1544,0;3.1684,3.1064,0;-2.1906,.5658,0;-2.6856,2.4587,0;.7795,2.0877,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.9863,2.0154,0;1.7784,2.9935,0;2.3715,2.6084,0;-2.4182,3.4981,0;-1.44,3.706,0;-2.033,4.0911,0;5.0539,.9798,0;5.5234,1.8628,0;5.7301,1.1866,0;-4.101,-1.2897,0;-4.7957,-.5703,0;-4.808,-1.2773,0;-2.8004,5.3325,0;-1.8493,5.0235,0;-2.1703,5.6536,0;-1.6172,2.1348,0;-2.2103,2.5199,0;-5.89,2.9097,0;

Duplicates ChEBI4387_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4387_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4387_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4387_p0.sdf

Formula	C₂₇H₄₁NO₈
MW	507.62
InChIKey	DTTPWCNKTMQMTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.61
logP	1.2878
PSA	95.92
MR	131.382
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.9295
PM7_Total_Energy_ev	-6417.30132
PM7_Electronic_Energy_ev	-74089.37335
PM7_Dipole_Debye	4.20506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	1.34
PM7_COSMO_Area_square_ang	432.13
PM7_COSMO_Volue_cubic_ang	600.6
PM7_Electron_Affinity_ev	-1.34
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	9.67
PM7_Global_Hardness_ev	4.835
PM7_Global_Softness_ev	0.20682523267838676
PM7_Chemical_Potential_ev	-3.495
PM7_Electronigativity_ev	3.495
PM7_Back_Donation_Energy_ev	-1.20875
PM7_Electrophilicity_ev	1.2631876938986557
OPENEYE_Name	[(1~{R},2~{S},3~{S},4~{S},5~{R},6~{S},8~{R},12~{S},13~{S},14~{S},16~{R},19~{S},20~{R},21~{S})-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl] acetate
SMILES	C(=O)(C)OC1C2C34C(C15C6(CC(C7CC3(C6C7OC)O)OC)OCO5)N(CC2(CCC4OC)C)CC
Canonical_SMILES	CO[C@H]1C[C@@]23OCO[C@]43[C@@H](OC(=O)C)[C@H]3[C@@]5([C@@]6(C[C@H]1[C@@H]([C@H]26)OC)O)[C@@H]4N(CC)C[C@]3(C)CC[C@@H]5OC
InChI	1/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3
InChI_3D	1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1
AuxInfo	1/0/N:23,21,22,25,24,26,27,2,3,4,5,6,7,1,8,13,12,14,10,9,15,11,17,20,18,16,19,28,29,32,35,34,36,30,31,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4;;;;s2;s5s8;s8s10;s9;s9s11s12;s3s6s9;s5s10;s11s15s18;s4s10s16;s1;s17;;;;;s23;s6s11s27;d1;s7s18;s7s19;s20;s1s15;s12s24;s13s25;s14s26;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;/rC:;2.5515,1.7613,0;1.5734,1.5534,0;-4.2573,1.3602,0;-1.5566,1.387,0;-.0739,2.0886,0;-.3694,1.1791,0;-3.2792,1.5681,0;1.0441,3.1247,0;-4.0882,2.9694,0;-.434,3.7828,0;2.8605,2.7124,0;-2.4702,.9803,0;-3.1747,2.5626,0;.375,2.3816,0;.5441,3.9907,0;.9042,2.2965,0;-1.4521,2.3816,0;-.5385,2.7883,0;-4.7573,2.2262,0;-.5,-.866,0;1.8824,2.5045,0;-1.9291,3.602,0;5.2886,1.4213,0;-4.4483,-.93,0;-2.3249,5.178,0;-1.7212,2.6239,0;-.743,2.8318,0;1,0,0;-1.3476,1.387,0;.1306,2.0452,0;-5.7355,2.4341,0;-.5,.866,0;4.4057,1.8908,0;-3.729,-.2353,0;-2.6339,4.227,0;2.569,1.2616,0;3.0467,1.6917,0;1.1494,1.2884,0;1.7607,1.0898,0;-4.7141,1.1568,0;-4.1028,.8847,0;-1.4357,.9019,0;-1.0578,1.4219,0;-.4979,1.8237,0;.1134,1.625,0;-.5239,.7036,0;.0874,.9758,0;-3.3831,1.079,0;.5469,3.177,0;-4.5773,3.0733,0;-.7686,4.1544,0;3.1684,3.1064,0;-2.1906,.5658,0;-2.6856,2.4587,0;.7795,2.0877,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.9863,2.0154,0;1.7784,2.9935,0;2.3715,2.6084,0;-2.4182,3.4981,0;-1.44,3.706,0;-2.033,4.0911,0;5.0539,.9798,0;5.5234,1.8628,0;5.7301,1.1866,0;-4.101,-1.2897,0;-4.7957,-.5703,0;-4.808,-1.2773,0;-2.8004,5.3325,0;-1.8493,5.0235,0;-2.1703,5.6536,0;-1.6172,2.1348,0;-2.2103,2.5199,0;-5.89,2.9097,0;
Duplicates	ChEBI4387_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4387_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4387_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4387_p0.sdf