CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181944 (97281)

Formula C₃₂H₃₉NO₄

MW 501.66

InChIKey YVDJBQQJIDPRKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.07

logP 5.7859

PSA 71.55

MR 145.778

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.67115

PM7_Total_Energy_ev -5823.09878

PM7_Electronic_Energy_ev -63779.29185

PM7_Dipole_Debye 1.23628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.944

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 457.67

PM7_COSMO_Volue_cubic_ang 623.73

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 7.944

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 2.5587105643496213

OPENEYE_Name (1~{S},4~{R},5~{S},16~{S},19~{S},23~{R})-12-(1,1-dimethylallyl)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one

SMILES c1cc(c2c3c([nH]c2c1)C4(C(C3)CCC5(C4(CCC67C5=CC(=O)C(O6)C(O7)(C)C)C)O)C)C(C=C)(C)C

Canonical_SMILES C=CC(c1cccc2c1c1C[C@H]3[C@@](c1[nH]2)(C)[C@@]1(C)CC[C@]24C(=CC(=O)[C@H](O2)C(O4)(C)C)[C@@]1(CC3)O)(C)C

InChI 1/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3

InChI_3D 1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1

AuxInfo 1/0/N:12,30,31,28,29,27,26,13,1,2,3,15,16,18,17,14,9,20,5,6,7,11,10,4,8,19,32,25,24,21,22,23,33,34,37,35,36/E:(2,3)(4,5)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d4;d3s4;d5;;d9;s9;;d12;s5;;s15;;s17;s11;s14s15;s8s20;s10s16;s10s17;s18s21s22;s19;s21;s24;s25;s25;;;s6s13s30s31;s7s8;d11;s19s23;s23s25;s22;s1;s2;s3;s9;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s33;s37;/rC:;-.5,.866,0;1,0,0;1,1.7321,0;1.6691,2.4752,0;0,1.7321,0;1.5,.866,0;2.5827,2.0685,0;6.2518,4.5437,0;5.7518,3.6776,0;7.2518,4.5437,0;.366,4.0981,0;.366,3.0981,0;1.7737,3.4697,0;3.2518,4.5437,0;4.2518,4.5437,0;9.1102,5.948,0;8.9366,6.9328,0;7.7518,3.6776,0;2.7518,3.6776,0;3.2518,2.8116,0;4.7518,3.6776,0;10.0499,5.606,0;9.7026,7.5756,0;8.5179,4.3204,0;3.6585,1.8981,0;10.4687,8.2184,0;7.393,5.661,0;9.6427,2.9798,0;-1,3.4641,0;-1.366,2.0981,0;-.5,2.5981,0;2.4781,1.0739,0;7.7518,5.4097,0;10.2236,4.6212,0;9.2839,4.9632,0;5.6268,2.1621,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;6.0018,4.9767,0;.799,4.3481,0;-.067,4.3481,0;.799,2.8481,0;1.2737,3.4697,0;1.7214,3.967,0;2.782,4.7147,0;3.3386,5.0361,0;4.165,5.0361,0;4.7217,4.7147,0;9.0234,5.4556,0;8.6102,5.948,0;8.4668,6.7618,0;8.6866,7.3658,0;8.1348,3.3562,0;3.2518,3.6776,0;4.1153,2.1014,0;3.2018,1.6947,0;3.8619,1.4413,0;10.7901,7.8354,0;10.1473,8.6014,0;10.8517,8.5398,0;7.01,5.3396,0;7.776,5.9824,0;7.0716,6.044,0;9.2597,2.6584,0;10.0258,3.3012,0;9.9641,2.5968,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-1.616,2.5311,0;-1.116,1.6651,0;-1.799,1.8481,0;2.8497,.7394,0;6.1268,2.1621,0;

Duplicates ChEBI181944

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181944.sdf

Formula	C₃₂H₃₉NO₄
MW	501.66
InChIKey	YVDJBQQJIDPRKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.07
logP	5.7859
PSA	71.55
MR	145.778
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.67115
PM7_Total_Energy_ev	-5823.09878
PM7_Electronic_Energy_ev	-63779.29185
PM7_Dipole_Debye	1.23628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.944
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	457.67
PM7_COSMO_Volue_cubic_ang	623.73
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	7.944
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	2.5587105643496213
OPENEYE_Name	(1~{S},4~{R},5~{S},16~{S},19~{S},23~{R})-12-(1,1-dimethylallyl)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one
SMILES	c1cc(c2c3c([nH]c2c1)C4(C(C3)CCC5(C4(CCC67C5=CC(=O)C(O6)C(O7)(C)C)C)O)C)C(C=C)(C)C
Canonical_SMILES	C=CC(c1cccc2c1c1C[C@H]3[C@@](c1[nH]2)(C)[C@@]1(C)CC[C@]24C(=CC(=O)[C@H](O2)C(O4)(C)C)[C@@]1(CC3)O)(C)C
InChI	1/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3
InChI_3D	1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1
AuxInfo	1/0/N:12,30,31,28,29,27,26,13,1,2,3,15,16,18,17,14,9,20,5,6,7,11,10,4,8,19,32,25,24,21,22,23,33,34,37,35,36/E:(2,3)(4,5)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d4;d3s4;d5;;d9;s9;;d12;s5;;s15;;s17;s11;s14s15;s8s20;s10s16;s10s17;s18s21s22;s19;s21;s24;s25;s25;;;s6s13s30s31;s7s8;d11;s19s23;s23s25;s22;s1;s2;s3;s9;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s33;s37;/rC:;-.5,.866,0;1,0,0;1,1.7321,0;1.6691,2.4752,0;0,1.7321,0;1.5,.866,0;2.5827,2.0685,0;6.2518,4.5437,0;5.7518,3.6776,0;7.2518,4.5437,0;.366,4.0981,0;.366,3.0981,0;1.7737,3.4697,0;3.2518,4.5437,0;4.2518,4.5437,0;9.1102,5.948,0;8.9366,6.9328,0;7.7518,3.6776,0;2.7518,3.6776,0;3.2518,2.8116,0;4.7518,3.6776,0;10.0499,5.606,0;9.7026,7.5756,0;8.5179,4.3204,0;3.6585,1.8981,0;10.4687,8.2184,0;7.393,5.661,0;9.6427,2.9798,0;-1,3.4641,0;-1.366,2.0981,0;-.5,2.5981,0;2.4781,1.0739,0;7.7518,5.4097,0;10.2236,4.6212,0;9.2839,4.9632,0;5.6268,2.1621,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;6.0018,4.9767,0;.799,4.3481,0;-.067,4.3481,0;.799,2.8481,0;1.2737,3.4697,0;1.7214,3.967,0;2.782,4.7147,0;3.3386,5.0361,0;4.165,5.0361,0;4.7217,4.7147,0;9.0234,5.4556,0;8.6102,5.948,0;8.4668,6.7618,0;8.6866,7.3658,0;8.1348,3.3562,0;3.2518,3.6776,0;4.1153,2.1014,0;3.2018,1.6947,0;3.8619,1.4413,0;10.7901,7.8354,0;10.1473,8.6014,0;10.8517,8.5398,0;7.01,5.3396,0;7.776,5.9824,0;7.0716,6.044,0;9.2597,2.6584,0;10.0258,3.3012,0;9.9641,2.5968,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-1.616,2.5311,0;-1.116,1.6651,0;-1.799,1.8481,0;2.8497,.7394,0;6.1268,2.1621,0;
Duplicates	ChEBI181944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181944.sdf