CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182592_s0 (97638)

Formula C₂₂H₃₃NO₆

MW 407.51

InChIKey DFGYGTWTXGTQIC-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.5103

PSA 101.93

MR 107.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.781

PM7_Total_Energy_ev -5106.93941

PM7_Electronic_Energy_ev -49650.53364

PM7_Dipole_Debye 4.40514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 369.52

PM7_COSMO_Volue_cubic_ang 507.02

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 2.909789015276404

OPENEYE_Name [(5~{a}~{R},9~{R},9~{a}~{S},9~{b}~{R})-9~{b}-hydroxy-6,6,9~{a}-trimethyl-3-oxo-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-9-yl] (2~{S})-2-acetamido-3-methyl-butanoate

SMILES C1=C2C(=O)OCC2(C3(C(C1)C(CCC3OC(=O)C(C(C)C)NC(=O)C)(C)C)C)O

Canonical_SMILES CC(=O)N[C@H](C(=O)O[C@@H]1CCC([C@@H]2[C@]1(C)[C@]1(O)COC(=O)C1=CC2)(C)C)C(C)C

InChI 1/C22H33NO6/c1-12(2)17(23-13(3)24)19(26)29-16-9-10-20(4,5)15-8-7-14-18(25)28-11-22(14,27)21(15,16)6/h7,12,15-17,27H,8-11H2,1-6H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H33NO6/c1-12(2)17(23-13(3)24)19(26)29-16-9-10-20(4,5)15-8-7-14-18(25)28-11-22(14,27)21(15,16)6/h7,12,15-17,27H,8-11H2,1-6H3,(H,23,24)/t15-,16-,17+,21+,22+/m1/s1

AuxInfo 1/1/N:19,20,15,17,18,16,1,6,7,8,9,22,4,2,10,11,21,3,5,14,13,12,23,25,24,26,28,27,29/E:(1,2)(4,5)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;;s7;;s6;s7;s2s9;s10s11s12;s8s10;s4;s13;s14;s14;;;s5;s19s20s21;s4s21;d3;d4;d5;s3s9;s12;s5s11;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s28;/rC:3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;1.1415,4.861,0;.0806,3.7922,0;2.6038,-.4989,0;0,1.0056,0;;2.814,2.4976,0;1.7371,0,0;.8679,1.5134,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;1.9063,5.5053,0;1.7355,2.7556,0;1.9909,-1.8399,0;-.256,-1.8392,0;-1.9727,4.6775,0;-1.8521,6.0866,0;-.5636,4.557,0;-1.2079,5.3218,0;.2012,5.2012,0;5.2015,1.4663,0;1.3171,3.8765,0;1.0651,3.9677,0;3.817,2.5999,0;2.6026,.5124,0;-.2596,2.8518,0;3.9079,-.2477,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;2.3169,2.5515,0;2.8156,2.9976,0;1.3044,.2505,0;1.19,1.8958,0;2.2285,5.1229,0;1.5842,5.8877,0;2.2887,5.8274,0;1.2355,2.7555,0;2.2355,2.7557,0;1.7354,3.2556,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;-1.6506,4.2951,0;-2.2948,5.0599,0;-2.3551,4.3554,0;-2.2345,5.7644,0;-1.4697,6.4087,0;-2.1743,6.469,0;-.946,4.2348,0;-.8255,5.6439,0;.1134,5.6935,0;3.036,.263,0;

Duplicates ChEBI182592_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182592_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182592_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182592_s0.sdf

Formula	C₂₂H₃₃NO₆
MW	407.51
InChIKey	DFGYGTWTXGTQIC-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.5103
PSA	101.93
MR	107.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.781
PM7_Total_Energy_ev	-5106.93941
PM7_Electronic_Energy_ev	-49650.53364
PM7_Dipole_Debye	4.40514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	369.52
PM7_COSMO_Volue_cubic_ang	507.02
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	2.909789015276404
OPENEYE_Name	[(5~{a}~{R},9~{R},9~{a}~{S},9~{b}~{R})-9~{b}-hydroxy-6,6,9~{a}-trimethyl-3-oxo-1,5,5~{a},7,8,9-hexahydrobenzo[e]isobenzofuran-9-yl] (2~{S})-2-acetamido-3-methyl-butanoate
SMILES	C1=C2C(=O)OCC2(C3(C(C1)C(CCC3OC(=O)C(C(C)C)NC(=O)C)(C)C)C)O
Canonical_SMILES	CC(=O)N[C@H](C(=O)O[C@@H]1CCC([C@@H]2[C@]1(C)[C@]1(O)COC(=O)C1=CC2)(C)C)C(C)C
InChI	1/C22H33NO6/c1-12(2)17(23-13(3)24)19(26)29-16-9-10-20(4,5)15-8-7-14-18(25)28-11-22(14,27)21(15,16)6/h7,12,15-17,27H,8-11H2,1-6H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H33NO6/c1-12(2)17(23-13(3)24)19(26)29-16-9-10-20(4,5)15-8-7-14-18(25)28-11-22(14,27)21(15,16)6/h7,12,15-17,27H,8-11H2,1-6H3,(H,23,24)/t15-,16-,17+,21+,22+/m1/s1
AuxInfo	1/1/N:19,20,15,17,18,16,1,6,7,8,9,22,4,2,10,11,21,3,5,14,13,12,23,25,24,26,28,27,29/E:(1,2)(4,5)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;;s7;;s6;s7;s2s9;s10s11s12;s8s10;s4;s13;s14;s14;;;s5;s19s20s21;s4s21;d3;d4;d5;s3s9;s12;s5s11;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s28;/rC:3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;1.1415,4.861,0;.0806,3.7922,0;2.6038,-.4989,0;0,1.0056,0;;2.814,2.4976,0;1.7371,0,0;.8679,1.5134,0;2.6012,1.5124,0;1.7358,1.0056,0;.8679,-.4978,0;1.9063,5.5053,0;1.7355,2.7556,0;1.9909,-1.8399,0;-.256,-1.8392,0;-1.9727,4.6775,0;-1.8521,6.0866,0;-.5636,4.557,0;-1.2079,5.3218,0;.2012,5.2012,0;5.2015,1.4663,0;1.3171,3.8765,0;1.0651,3.9677,0;3.817,2.5999,0;2.6026,.5124,0;-.2596,2.8518,0;3.9079,-.2477,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;2.3169,2.5515,0;2.8156,2.9976,0;1.3044,.2505,0;1.19,1.8958,0;2.2285,5.1229,0;1.5842,5.8877,0;2.2887,5.8274,0;1.2355,2.7555,0;2.2355,2.7557,0;1.7354,3.2556,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;-1.6506,4.2951,0;-2.2948,5.0599,0;-2.3551,4.3554,0;-2.2345,5.7644,0;-1.4697,6.4087,0;-2.1743,6.469,0;-.946,4.2348,0;-.8255,5.6439,0;.1134,5.6935,0;3.036,.263,0;
Duplicates	ChEBI182592_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182592_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182592_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182592_s0.sdf