CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181951 (97283)

Formula C₂₇H₃₅NO₄

MW 437.58

InChIKey HQCFFTUWLGPTOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 7

Number_Bonds 73

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 3.8448

PSA 78.01

MR 123.572

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.40343

PM7_Total_Energy_ev -5154.75472

PM7_Electronic_Energy_ev -51267.88147

PM7_Dipole_Debye 2.88667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.181

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 419.48

PM7_COSMO_Volue_cubic_ang 539.07

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.181

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.101

PM7_Electronigativity_ev 4.101

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 2.0610540441176473

OPENEYE_Name (1~{S},2~{S},5~{S},7~{S},8~{R},9~{R},11~{S},12~{R},15~{S})-7-(1-hydroxy-1-methyl-ethyl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraen-8-ol

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C57C(O7)C(C(O6)C(C)(C)O)O)C)C

Canonical_SMILES O[C@@H]1[C@H](O[C@@H]2[C@]3([C@@H]1O3)[C@@H]1CC[C@@H]3[C@]([C@]1(CC2)C)(C)c1[nH]c2c(c1C3)cccc2)C(O)(C)C

InChI 1/C27H35NO4/c1-24(2,30)22-20(29)23-27(32-23)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)31-22/h5-8,14,18-20,22-23,28-30H,9-13H2,1-4H3

InChI_3D 1S/C27H35NO4/c1-24(2,30)22-20(29)23-27(32-23)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)31-22/h5-8,14,18-20,22-23,28-30H,9-13H2,1-4H3/t14-,18+,19-,20+,22-,23+,25-,26+,27-/m0/s1

AuxInfo 1/0/N:25,26,24,23,1,2,3,4,10,11,12,13,9,14,5,6,7,15,16,18,8,19,17,27,21,20,22,28,31,32,29,30/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s12;s9s10;s11;s12;;s17;s18;s8s14;s13s15s20;s15s16s17;s20;s21;;;s19s25s26;s7s8;s16s19;s17s22;s18;s27;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;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;3.3917,.6672,0;5.0608,1.4103,0;5.5608,2.2764,0;4.0608,4.8744,0;3.5608,4.0084,0;4.0608,1.4103,0;5.0608,3.1424,0;5.0608,4.8744,0;6.5608,4.0084,0;7.0608,4.8744,0;6.5608,5.7405,0;3.5608,2.2764,0;4.0608,3.1424,0;5.5608,4.0084,0;4.5608,2.2764,0;2.3108,3.1424,0;5.4024,6.5516,0;6.2135,7.7101,0;6.3872,6.7253,0;1.6691,2.4752,0;5.5608,5.7405,0;6.0608,3.1424,0;8.4014,5.9993,0;7.372,6.8989,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.7962,.3733,0;3.1417,.2342,0;5.5307,1.2393,0;4.974,.9179,0;5.9438,2.5978,0;5.9438,1.955,0;3.591,5.0455,0;4.1476,5.3668,0;3.1778,3.687,0;3.1778,4.3298,0;3.5636,1.4626,0;4.8108,3.5754,0;5.5608,4.8744,0;6.9938,3.7584,0;7.4438,4.5531,0;7.0307,5.9115,0;4.5608,1.7764,0;4.5608,2.7764,0;5.0608,2.2764,0;2.3108,3.6424,0;2.3108,2.6424,0;1.8108,3.1424,0;5.4892,6.0592,0;5.3155,7.044,0;4.91,6.4648,0;5.7211,7.6233,0;6.7059,7.7969,0;6.1267,8.2025,0;1.5652,2.9643,0;8.8713,5.8283,0;7.543,7.3688,0;

Duplicates ChEBI181951

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181951.sdf

Formula	C₂₇H₃₅NO₄
MW	437.58
InChIKey	HQCFFTUWLGPTOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	7
Number_Bonds	73
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	3.8448
PSA	78.01
MR	123.572
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.40343
PM7_Total_Energy_ev	-5154.75472
PM7_Electronic_Energy_ev	-51267.88147
PM7_Dipole_Debye	2.88667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.181
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	419.48
PM7_COSMO_Volue_cubic_ang	539.07
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.181
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.101
PM7_Electronigativity_ev	4.101
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	2.0610540441176473
OPENEYE_Name	(1~{S},2~{S},5~{S},7~{S},8~{R},9~{R},11~{S},12~{R},15~{S})-7-(1-hydroxy-1-methyl-ethyl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraen-8-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C57C(O7)C(C(O6)C(C)(C)O)O)C)C
Canonical_SMILES	O[C@@H]1[C@H](O[C@@H]2[C@]3([C@@H]1O3)[C@@H]1CC[C@@H]3[C@]([C@]1(CC2)C)(C)c1[nH]c2c(c1C3)cccc2)C(O)(C)C
InChI	1/C27H35NO4/c1-24(2,30)22-20(29)23-27(32-23)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)31-22/h5-8,14,18-20,22-23,28-30H,9-13H2,1-4H3
InChI_3D	1S/C27H35NO4/c1-24(2,30)22-20(29)23-27(32-23)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)31-22/h5-8,14,18-20,22-23,28-30H,9-13H2,1-4H3/t14-,18+,19-,20+,22-,23+,25-,26+,27-/m0/s1
AuxInfo	1/0/N:25,26,24,23,1,2,3,4,10,11,12,13,9,14,5,6,7,15,16,18,8,19,17,27,21,20,22,28,31,32,29,30/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s12;s9s10;s11;s12;;s17;s18;s8s14;s13s15s20;s15s16s17;s20;s21;;;s19s25s26;s7s8;s16s19;s17s22;s18;s27;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;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;3.3917,.6672,0;5.0608,1.4103,0;5.5608,2.2764,0;4.0608,4.8744,0;3.5608,4.0084,0;4.0608,1.4103,0;5.0608,3.1424,0;5.0608,4.8744,0;6.5608,4.0084,0;7.0608,4.8744,0;6.5608,5.7405,0;3.5608,2.2764,0;4.0608,3.1424,0;5.5608,4.0084,0;4.5608,2.2764,0;2.3108,3.1424,0;5.4024,6.5516,0;6.2135,7.7101,0;6.3872,6.7253,0;1.6691,2.4752,0;5.5608,5.7405,0;6.0608,3.1424,0;8.4014,5.9993,0;7.372,6.8989,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.7962,.3733,0;3.1417,.2342,0;5.5307,1.2393,0;4.974,.9179,0;5.9438,2.5978,0;5.9438,1.955,0;3.591,5.0455,0;4.1476,5.3668,0;3.1778,3.687,0;3.1778,4.3298,0;3.5636,1.4626,0;4.8108,3.5754,0;5.5608,4.8744,0;6.9938,3.7584,0;7.4438,4.5531,0;7.0307,5.9115,0;4.5608,1.7764,0;4.5608,2.7764,0;5.0608,2.2764,0;2.3108,3.6424,0;2.3108,2.6424,0;1.8108,3.1424,0;5.4892,6.0592,0;5.3155,7.044,0;4.91,6.4648,0;5.7211,7.6233,0;6.7059,7.7969,0;6.1267,8.2025,0;1.5652,2.9643,0;8.8713,5.8283,0;7.543,7.3688,0;
Duplicates	ChEBI181951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181951.sdf