CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183933_s0 (98678)

Formula C₂₃H₃₁NO₄

MW 385.5

InChIKey ZSVLMDBFFSSVAK-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.8714

PSA 78.79

MR 111.708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.25812

PM7_Total_Energy_ev -4611.52419

PM7_Electronic_Energy_ev -43438.30347

PM7_Dipole_Debye 4.15237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 364.67

PM7_COSMO_Volue_cubic_ang 475.36

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 2.731376679911184

OPENEYE_Name (2~{R},2'~{R},4'~{a}~{S},6'~{R},8'~{a}~{R})-2',4-dihydroxy-1',1',4'~{a},6'-tetramethyl-spiro[7,8-dihydro-3~{H}-furo[2,3-e]isoindole-2,5'-decalin]-6-one

SMILES c1c2c(c3c(c1O)CC4(O3)C(CCC5C4(CCC(C5(C)C)O)C)C)CNC2=O

Canonical_SMILES C[C@@H]1CC[C@H]2[C@]([C@]31Cc1c(O3)c3CNC(=O)c3cc1O)(C)CC[C@H](C2(C)C)O

InChI 1/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,18-,22+,23-/m1/s1

AuxInfo 1/1/N:20,22,23,21,11,10,12,13,1,8,9,15,2,4,3,6,14,16,5,7,19,17,18,24,27,28,25,26/E:(2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;s2;s4;s3;;s10;;s12;s10;s11;s12;s13s14;s8s15s17;s14s16;s15;s17;s19;s19;s7s9;d7;s5s18;s6;s16;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s28;/rC:;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1,0,0;-1.4781,-1.0739,0;2.4781,-1.0739,0;-.6691,-2.4752,0;4.3147,-3.0685,0;4.3147,-2.0685,0;1.7166,-4.5685,0;1.7166,-3.5685,0;3.4487,-3.5685,0;3.4487,-1.5685,0;2.5827,-5.0685,0;2.5827,-3.0685,0;2.5827,-2.0685,0;3.4487,-4.5685,0;4.5736,-.2279,0;2.5827,-4.0685,0;5.1721,-4.2646,0;4.0472,-6.2129,0;-1.5827,-2.0685,0;-2.2213,-.4048,0;1.6691,-2.4752,0;1.5,.866,0;1.4578,-6.409,0;-.25,.433,0;2.5304,-.5767,0;2.9781,-1.0739,0;-.2646,-2.7691,0;-.9191,-2.9082,0;4.8071,-2.9816,0;4.4857,-3.5383,0;4.4857,-1.5986,0;4.8071,-2.1553,0;1.5456,-5.0383,0;1.2242,-4.4816,0;1.2242,-3.6553,0;1.5456,-3.0986,0;3.4487,-3.0685,0;3.1273,-1.1854,0;2.9041,-5.4515,0;4.1906,.0935,0;4.895,.1551,0;4.9566,-.5493,0;2.0827,-4.0685,0;3.0827,-4.0685,0;2.5827,-4.5685,0;5.0853,-3.7722,0;5.2589,-4.757,0;5.6645,-4.1778,0;4.5171,-6.0419,0;3.5774,-6.3839,0;4.2182,-6.6828,0;-2.0157,-2.3185,0;1.25,1.299,0;1.6288,-6.8789,0;

Duplicates ChEBI183933_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183933_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183933_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183933_s0.sdf

Formula	C₂₃H₃₁NO₄
MW	385.5
InChIKey	ZSVLMDBFFSSVAK-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.8714
PSA	78.79
MR	111.708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.25812
PM7_Total_Energy_ev	-4611.52419
PM7_Electronic_Energy_ev	-43438.30347
PM7_Dipole_Debye	4.15237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	364.67
PM7_COSMO_Volue_cubic_ang	475.36
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	2.731376679911184
OPENEYE_Name	(2~{R},2'~{R},4'~{a}~{S},6'~{R},8'~{a}~{R})-2',4-dihydroxy-1',1',4'~{a},6'-tetramethyl-spiro[7,8-dihydro-3~{H}-furo[2,3-e]isoindole-2,5'-decalin]-6-one
SMILES	c1c2c(c3c(c1O)CC4(O3)C(CCC5C4(CCC(C5(C)C)O)C)C)CNC2=O
Canonical_SMILES	C[C@@H]1CC[C@H]2[C@]([C@]31Cc1c(O3)c3CNC(=O)c3cc1O)(C)CC[C@H](C2(C)C)O
InChI	1/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,18-,22+,23-/m1/s1
AuxInfo	1/1/N:20,22,23,21,11,10,12,13,1,8,9,15,2,4,3,6,14,16,5,7,19,17,18,24,27,28,25,26/E:(2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;s2;s4;s3;;s10;;s12;s10;s11;s12;s13s14;s8s15s17;s14s16;s15;s17;s19;s19;s7s9;d7;s5s18;s6;s16;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s28;/rC:;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1,0,0;-1.4781,-1.0739,0;2.4781,-1.0739,0;-.6691,-2.4752,0;4.3147,-3.0685,0;4.3147,-2.0685,0;1.7166,-4.5685,0;1.7166,-3.5685,0;3.4487,-3.5685,0;3.4487,-1.5685,0;2.5827,-5.0685,0;2.5827,-3.0685,0;2.5827,-2.0685,0;3.4487,-4.5685,0;4.5736,-.2279,0;2.5827,-4.0685,0;5.1721,-4.2646,0;4.0472,-6.2129,0;-1.5827,-2.0685,0;-2.2213,-.4048,0;1.6691,-2.4752,0;1.5,.866,0;1.4578,-6.409,0;-.25,.433,0;2.5304,-.5767,0;2.9781,-1.0739,0;-.2646,-2.7691,0;-.9191,-2.9082,0;4.8071,-2.9816,0;4.4857,-3.5383,0;4.4857,-1.5986,0;4.8071,-2.1553,0;1.5456,-5.0383,0;1.2242,-4.4816,0;1.2242,-3.6553,0;1.5456,-3.0986,0;3.4487,-3.0685,0;3.1273,-1.1854,0;2.9041,-5.4515,0;4.1906,.0935,0;4.895,.1551,0;4.9566,-.5493,0;2.0827,-4.0685,0;3.0827,-4.0685,0;2.5827,-4.5685,0;5.0853,-3.7722,0;5.2589,-4.757,0;5.6645,-4.1778,0;4.5171,-6.0419,0;3.5774,-6.3839,0;4.2182,-6.6828,0;-2.0157,-2.3185,0;1.25,1.299,0;1.6288,-6.8789,0;
Duplicates	ChEBI183933_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183933_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183933_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183933_s0.sdf