CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181405 (96962)

Formula C₃₇H₄₉NO₄

MW 571.8

InChIKey YMPSZJNRZBHLRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 7

Unbranched_Chain 2

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 2

XLogP3 0

XLogP 6.19

logP 6.9741

PSA 82.55

MR 171.767

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.32347

PM7_Total_Energy_ev -6573.36768

PM7_Electronic_Energy_ev -73600.49114

PM7_Dipole_Debye 3.88247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.985

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 570.91

PM7_COSMO_Volue_cubic_ang 730.44

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 7.985

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 2.5591756424275562

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-19,20-bis(3-methylbut-2-enyl)-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 c1c2c3c([nH]c2cc(c1CC=C(C)C)CC=C(C)C)C4(C(C3)CCC5(C4(CCC6C5=CC(=O)C(O6)C(C)(C)O)C)O)C

Canonical_SMILES CC(=CCc1cc2[nH]c3c(c2cc1CC=C(C)C)C[C@H]1[C@@]3(C)[C@@]2(C)CC[C@H]3C(=CC(=O)[C@H](O3)C(O)(C)C)[C@@]2(CC1)O)C

InChI 1/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3

InChI_3D 1S/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3/t25-,31-,33-,35+,36+,37+/m0/s1

AuxInfo 1/0/N:27,28,29,30,33,34,32,31,12,13,35,36,18,17,20,19,1,2,16,9,14,15,5,6,23,3,4,10,7,11,21,8,22,37,26,24,25,38,39,42,41,40/E:(1,2)(3,4)(5,6)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1;s2d5;d2s3;d4;;d9;s9;;;d12;d13;s4;;;s18;s17;s10s17;s11;s16s18;s8s23;s10s19;s20s24s25;s14;s14;s15;s15;s24;s26;;;s5s12;s6s13;s22s33s34;s7s8;d11;s21s22;s25;s37;s1;s2;s9;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;s41;s42;/rC:;1,1.7321,0;-.5,.866,0;-1.4781,1.0739,0;1,0,0;1.5,.866,0;0,1.7321,0;-1.5827,2.0685,0;-5.5608,4.0084,0;-4.5608,4.0084,0;-6.0608,4.8744,0;2,-1.7321,0;3.5,.866,0;1.5,-2.5981,0;4,1.7321,0;-2.3917,.6672,0;-3.0608,4.8744,0;-4.0608,1.4103,0;-4.5608,2.2764,0;-2.5608,4.0084,0;-4.0608,4.8744,0;-5.5608,5.7405,0;-3.0608,1.4103,0;-2.5608,2.2764,0;-4.0608,3.1424,0;-3.0608,3.1424,0;2,-3.4641,0;.5,-2.5981,0;5,1.7321,0;3.5,2.5981,0;-3.5608,2.2764,0;-1.3108,3.1424,0;-6.8633,7.2787,0;-8.145,6.681,0;1.5,-.866,0;2.5,.866,0;-7.2053,6.339,0;-.6691,2.4752,0;-7.0608,4.8745,0;-4.5608,5.7405,0;-3.5608,4.0084,0;-7.5473,5.3993,0;-.25,-.433,0;1.25,2.1651,0;-5.8108,3.5754,0;2.5,-1.7321,0;3.75,.433,0;-2.1417,.2342,0;-2.7962,.3733,0;-3.1476,5.3669,0;-2.591,5.0455,0;-3.974,.9179,0;-4.5307,1.2393,0;-4.9438,1.955,0;-4.9438,2.5978,0;-2.1778,4.3298,0;-2.1778,3.687,0;-4.5608,4.8744,0;-5.474,6.2329,0;-2.5636,1.4626,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;.5,-3.0981,0;.5,-2.0981,0;0,-2.5981,0;5,1.2321,0;5,2.2321,0;5.5,1.7321,0;3.933,2.8481,0;3.067,2.3481,0;3.25,3.0311,0;-3.5608,1.7764,0;-3.5608,2.7764,0;-4.0608,2.2764,0;-1.3108,3.6424,0;-1.3108,2.6424,0;-.8108,3.1424,0;-7.3331,7.4497,0;-6.3934,7.1077,0;-6.6923,7.7485,0;-8.316,6.2112,0;-7.974,7.1509,0;-8.6148,6.852,0;1.933,-.616,0;1.067,-1.116,0;2.5,.366,0;2.5,1.366,0;-.5652,2.9643,0;-3.8108,4.4414,0;-8.0397,5.3125,0;

Duplicates ChEBI181405

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181405.sdf

Formula	C₃₇H₄₉NO₄
MW	571.8
InChIKey	YMPSZJNRZBHLRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	7
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	6.19
logP	6.9741
PSA	82.55
MR	171.767
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.32347
PM7_Total_Energy_ev	-6573.36768
PM7_Electronic_Energy_ev	-73600.49114
PM7_Dipole_Debye	3.88247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.985
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	570.91
PM7_COSMO_Volue_cubic_ang	730.44
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	7.985
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	2.5591756424275562
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-19,20-bis(3-methylbut-2-enyl)-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	c1c2c3c([nH]c2cc(c1CC=C(C)C)CC=C(C)C)C4(C(C3)CCC5(C4(CCC6C5=CC(=O)C(O6)C(C)(C)O)C)O)C
Canonical_SMILES	CC(=CCc1cc2[nH]c3c(c2cc1CC=C(C)C)C[C@H]1[C@@]3(C)[C@@]2(C)CC[C@H]3C(=CC(=O)[C@H](O3)C(O)(C)C)[C@@]2(CC1)O)C
InChI	1/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3
InChI_3D	1S/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3/t25-,31-,33-,35+,36+,37+/m0/s1
AuxInfo	1/0/N:27,28,29,30,33,34,32,31,12,13,35,36,18,17,20,19,1,2,16,9,14,15,5,6,23,3,4,10,7,11,21,8,22,37,26,24,25,38,39,42,41,40/E:(1,2)(3,4)(5,6)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1;s2d5;d2s3;d4;;d9;s9;;;d12;d13;s4;;;s18;s17;s10s17;s11;s16s18;s8s23;s10s19;s20s24s25;s14;s14;s15;s15;s24;s26;;;s5s12;s6s13;s22s33s34;s7s8;d11;s21s22;s25;s37;s1;s2;s9;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;s41;s42;/rC:;1,1.7321,0;-.5,.866,0;-1.4781,1.0739,0;1,0,0;1.5,.866,0;0,1.7321,0;-1.5827,2.0685,0;-5.5608,4.0084,0;-4.5608,4.0084,0;-6.0608,4.8744,0;2,-1.7321,0;3.5,.866,0;1.5,-2.5981,0;4,1.7321,0;-2.3917,.6672,0;-3.0608,4.8744,0;-4.0608,1.4103,0;-4.5608,2.2764,0;-2.5608,4.0084,0;-4.0608,4.8744,0;-5.5608,5.7405,0;-3.0608,1.4103,0;-2.5608,2.2764,0;-4.0608,3.1424,0;-3.0608,3.1424,0;2,-3.4641,0;.5,-2.5981,0;5,1.7321,0;3.5,2.5981,0;-3.5608,2.2764,0;-1.3108,3.1424,0;-6.8633,7.2787,0;-8.145,6.681,0;1.5,-.866,0;2.5,.866,0;-7.2053,6.339,0;-.6691,2.4752,0;-7.0608,4.8745,0;-4.5608,5.7405,0;-3.5608,4.0084,0;-7.5473,5.3993,0;-.25,-.433,0;1.25,2.1651,0;-5.8108,3.5754,0;2.5,-1.7321,0;3.75,.433,0;-2.1417,.2342,0;-2.7962,.3733,0;-3.1476,5.3669,0;-2.591,5.0455,0;-3.974,.9179,0;-4.5307,1.2393,0;-4.9438,1.955,0;-4.9438,2.5978,0;-2.1778,4.3298,0;-2.1778,3.687,0;-4.5608,4.8744,0;-5.474,6.2329,0;-2.5636,1.4626,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;.5,-3.0981,0;.5,-2.0981,0;0,-2.5981,0;5,1.2321,0;5,2.2321,0;5.5,1.7321,0;3.933,2.8481,0;3.067,2.3481,0;3.25,3.0311,0;-3.5608,1.7764,0;-3.5608,2.7764,0;-4.0608,2.2764,0;-1.3108,3.6424,0;-1.3108,2.6424,0;-.8108,3.1424,0;-7.3331,7.4497,0;-6.3934,7.1077,0;-6.6923,7.7485,0;-8.316,6.2112,0;-7.974,7.1509,0;-8.6148,6.852,0;1.933,-.616,0;1.067,-1.116,0;2.5,.366,0;2.5,1.366,0;-.5652,2.9643,0;-3.8108,4.4414,0;-8.0397,5.3125,0;
Duplicates	ChEBI181405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181405.sdf