CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187070 (101520)

Formula C₂₇H₃₃NO₃

MW 419.56

InChIKey GYSZYWSJZCKCBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.8418

PSA 62.32

MR 123.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.35639

PM7_Total_Energy_ev -4833.55779

PM7_Electronic_Energy_ev -46797.07192

PM7_Dipole_Debye 4.54242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.258

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 409.62

PM7_COSMO_Volue_cubic_ang 518.19

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.258

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 2.439250833867864

OPENEYE_Name (1~{S},2~{S},5~{S},7~{R},11~{R},14~{S})-7-(1-hydroxy-1-methyl-ethyl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5=CC(=O)C(O6)C(C)(C)O)C)C

Canonical_SMILES O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C

InChI 1/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3

InChI_3D 1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1

AuxInfo 1/0/N:25,26,24,23,1,2,3,4,15,13,14,16,12,9,20,5,6,10,17,7,11,18,8,19,27,22,21,28,29,31,30/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s9;s6;;;s13;s14;s10s13;s10s14;s11;s12s15;s8s20;s16s17s21;s21;s22;;;s19s25s26;s7s8;d11;s18s19;s27;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s31;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;6.5608,-4.0084,0;5.5608,-4.0084,0;7.0608,-4.8744,0;3.3917,-.6672,0;5.5608,-2.2764,0;4.0608,-4.8744,0;5.0608,-1.4103,0;3.5608,-4.0084,0;5.0608,-3.1424,0;5.0608,-4.8744,0;6.5608,-5.7405,0;4.0608,-1.4103,0;3.5608,-2.2764,0;4.0608,-3.1424,0;3.1541,-1.3628,0;2.3108,-3.1424,0;5.2721,-7.2902,0;7.2417,-7.6375,0;6.2569,-7.4639,0;1.6691,-2.4752,0;8.0608,-4.8744,0;5.5608,-5.7405,0;6.0833,-8.4487,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;6.8108,-3.5754,0;3.1417,-.2342,0;3.7962,-.3733,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;3.1778,-4.3298,0;3.1778,-3.687,0;4.8108,-2.7094,0;5.5608,-4.8744,0;7.0307,-5.9115,0;4.3108,-1.8434,0;3.6109,-1.1595,0;2.9507,-.9061,0;2.6973,-1.5662,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.359,-6.7978,0;4.7797,-7.2034,0;5.1853,-7.7826,0;7.1549,-8.1299,0;7.3286,-7.1451,0;7.7342,-7.7244,0;1.5652,-2.9643,0;6.4663,-8.7701,0;

Duplicates ChEBI187070

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187070.sdf

Formula	C₂₇H₃₃NO₃
MW	419.56
InChIKey	GYSZYWSJZCKCBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.8418
PSA	62.32
MR	123.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.35639
PM7_Total_Energy_ev	-4833.55779
PM7_Electronic_Energy_ev	-46797.07192
PM7_Dipole_Debye	4.54242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.258
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	409.62
PM7_COSMO_Volue_cubic_ang	518.19
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.258
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	2.439250833867864
OPENEYE_Name	(1~{S},2~{S},5~{S},7~{R},11~{R},14~{S})-7-(1-hydroxy-1-methyl-ethyl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5=CC(=O)C(O6)C(C)(C)O)C)C
Canonical_SMILES	O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C
InChI	1/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3
InChI_3D	1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1
AuxInfo	1/0/N:25,26,24,23,1,2,3,4,15,13,14,16,12,9,20,5,6,10,17,7,11,18,8,19,27,22,21,28,29,31,30/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s9;s6;;;s13;s14;s10s13;s10s14;s11;s12s15;s8s20;s16s17s21;s21;s22;;;s19s25s26;s7s8;d11;s18s19;s27;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s31;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;6.5608,-4.0084,0;5.5608,-4.0084,0;7.0608,-4.8744,0;3.3917,-.6672,0;5.5608,-2.2764,0;4.0608,-4.8744,0;5.0608,-1.4103,0;3.5608,-4.0084,0;5.0608,-3.1424,0;5.0608,-4.8744,0;6.5608,-5.7405,0;4.0608,-1.4103,0;3.5608,-2.2764,0;4.0608,-3.1424,0;3.1541,-1.3628,0;2.3108,-3.1424,0;5.2721,-7.2902,0;7.2417,-7.6375,0;6.2569,-7.4639,0;1.6691,-2.4752,0;8.0608,-4.8744,0;5.5608,-5.7405,0;6.0833,-8.4487,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;6.8108,-3.5754,0;3.1417,-.2342,0;3.7962,-.3733,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;3.1778,-4.3298,0;3.1778,-3.687,0;4.8108,-2.7094,0;5.5608,-4.8744,0;7.0307,-5.9115,0;4.3108,-1.8434,0;3.6109,-1.1595,0;2.9507,-.9061,0;2.6973,-1.5662,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.359,-6.7978,0;4.7797,-7.2034,0;5.1853,-7.7826,0;7.1549,-8.1299,0;7.3286,-7.1451,0;7.7342,-7.7244,0;1.5652,-2.9643,0;6.4663,-8.7701,0;
Duplicates	ChEBI187070
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187070.sdf