CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34907 (11341)

Formula C₂₇H₃₃NO₄

MW 435.56

InChIKey ACNHBCIZLNNLRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.9567

PSA 82.55

MR 124.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.12116

PM7_Total_Energy_ev -5128.50811

PM7_Electronic_Energy_ev -50315.77673

PM7_Dipole_Debye 3.72188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.197

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 410.61

PM7_COSMO_Volue_cubic_ang 526.29

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.197

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.3515

PM7_Electronigativity_ev 4.3515

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.462040339357691

OPENEYE_Name (1~{S},2~{R},5~{S},7~{R},11~{S},14~{S})-11-hydroxy-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)CCC5(C4(CCC6C5=CC(=O)C(O6)C(C)(C)O)C)O)C

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

InChI 1/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3

InChI_3D 1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1

AuxInfo 1/0/N:25,26,24,23,1,2,3,4,14,13,16,15,12,9,19,5,6,10,7,11,17,8,18,27,22,20,21,28,29,32,31,30/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s9;s6;;;s14;s13;s10s13;s11;s12s14;s8s19;s10s15;s16s20s21;s20;s22;;;s18s25s26;s7s8;d11;s17s18;s21;s27;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s31;s32;/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;4.0608,-4.8744,0;5.0608,-1.4103,0;5.5608,-2.2764,0;3.5608,-4.0084,0;5.0608,-4.8744,0;6.5608,-5.7405,0;4.0608,-1.4103,0;3.5608,-2.2764,0;5.0608,-3.1424,0;4.0608,-3.1424,0;4.5608,-2.2764,0;2.3108,-3.1424,0;5.2721,-7.2902,0;6.0833,-8.4487,0;6.2569,-7.4639,0;1.6691,-2.4752,0;8.0608,-4.8744,0;5.5608,-5.7405,0;4.5608,-4.0084,0;7.2417,-7.6375,0;-.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;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;3.1778,-4.3298,0;3.1778,-3.687,0;5.5608,-4.8744,0;7.0307,-5.9115,0;3.5636,-1.4626,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.1853,-7.7826,0;5.359,-6.7978,0;4.7797,-7.2034,0;5.5909,-8.3619,0;6.5757,-8.5355,0;5.9965,-8.9411,0;1.5652,-2.9643,0;4.8108,-4.4414,0;7.4128,-8.1074,0;

Duplicates ChEBI34907

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34907.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34907.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34907.sdf

Formula	C₂₇H₃₃NO₄
MW	435.56
InChIKey	ACNHBCIZLNNLRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.9567
PSA	82.55
MR	124.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.12116
PM7_Total_Energy_ev	-5128.50811
PM7_Electronic_Energy_ev	-50315.77673
PM7_Dipole_Debye	3.72188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.197
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	410.61
PM7_COSMO_Volue_cubic_ang	526.29
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.197
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.3515
PM7_Electronigativity_ev	4.3515
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.462040339357691
OPENEYE_Name	(1~{S},2~{R},5~{S},7~{R},11~{S},14~{S})-11-hydroxy-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)CCC5(C4(CCC6C5=CC(=O)C(O6)C(C)(C)O)C)O)C
Canonical_SMILES	O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C
InChI	1/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3
InChI_3D	1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1
AuxInfo	1/0/N:25,26,24,23,1,2,3,4,14,13,16,15,12,9,19,5,6,10,7,11,17,8,18,27,22,20,21,28,29,32,31,30/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s9;s6;;;s14;s13;s10s13;s11;s12s14;s8s19;s10s15;s16s20s21;s20;s22;;;s18s25s26;s7s8;d11;s17s18;s21;s27;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s31;s32;/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;4.0608,-4.8744,0;5.0608,-1.4103,0;5.5608,-2.2764,0;3.5608,-4.0084,0;5.0608,-4.8744,0;6.5608,-5.7405,0;4.0608,-1.4103,0;3.5608,-2.2764,0;5.0608,-3.1424,0;4.0608,-3.1424,0;4.5608,-2.2764,0;2.3108,-3.1424,0;5.2721,-7.2902,0;6.0833,-8.4487,0;6.2569,-7.4639,0;1.6691,-2.4752,0;8.0608,-4.8744,0;5.5608,-5.7405,0;4.5608,-4.0084,0;7.2417,-7.6375,0;-.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;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;3.1778,-4.3298,0;3.1778,-3.687,0;5.5608,-4.8744,0;7.0307,-5.9115,0;3.5636,-1.4626,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.1853,-7.7826,0;5.359,-6.7978,0;4.7797,-7.2034,0;5.5909,-8.3619,0;6.5757,-8.5355,0;5.9965,-8.9411,0;1.5652,-2.9643,0;4.8108,-4.4414,0;7.4128,-8.1074,0;
Duplicates	ChEBI34907
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34907.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34907.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34907.sdf