CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188071_t0 (102440)

Formula C₂₂H₂₇NO₇

MW 417.46

InChIKey URGUBECARCAPRI-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.8413

PSA 114.46

MR 110.21

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.07116

PM7_Total_Energy_ev -5318.66433

PM7_Electronic_Energy_ev -45159.77409

PM7_Dipole_Debye 3.63093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 413.91

PM7_COSMO_Volue_cubic_ang 495.87

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 3.3175501225490196

OPENEYE_Name (3~{E})-3-[(2~{E},4~{E},6~{R})-1-hydroxy-4-methyl-6-[(1~{R},2~{S},4~{R},6~{R},7~{R},8~{R})-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.0^{2,4}]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione

SMILES C1(=C(C=CC(=CC(C2C(C3C(=O)C4C(O4)(C(O3)(O2)C)C)C)C)C)O)C(=O)CNC1=O

Canonical_SMILES C/C(=C[C@H]([C@H]1O[C@]2(C)O[C@H]([C@@H]1C)C(=O)[C@H]1[C@]2(C)O1)C)/C=C/C(=C1/C(=O)CNC1=O)/O

InChI 1/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/f/h23H

InChI_3D 1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/b7-6+,10-8+,15-13+/t11-,12-,17-,18-,19+,21+,22-/m1/s1

AuxInfo 1/1/N:17,21,18,19,20,6,5,7,10,9,22,13,8,2,1,4,14,11,12,3,15,16,23,30,24,26,25,29,28,27/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;w5;;w1s5;s6w7;s2;s4;s4;s11;s13;s12;s15;s9;s13;s15;s16;;s7s14s21;s3s10;d2;d3;d4;s12s15;s11s16;s14s16;s8;s5;s6;s7;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s30;/rC:;1.0015,0,0;-.3065,.9518,0;-.8821,-7.8521,0;-.1833,-1.7223,0;.8111,-1.8282,0;.6278,-3.5505,0;-.5888,-.8082,0;1.2166,-2.7422,0;1.3133,.9518,0;-.4333,-6.9355,0;-1.8958,-7.9181,0;.0025,-6.0241,0;-.5663,-5.1742,0;-2.4673,-7.0642,0;-2.0072,-6.1534,0;2.211,-2.8481,0;1.4224,-7.047,0;-4.0333,-6.2831,0;-2.9059,-5.7149,0;1.9474,-4.059,0;1.0333,-4.4646,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.3256,-8.683,0;-2.9211,-7.9859,0;-1.0072,-6.0921,0;-1.5813,-5.2485,0;-1.5832,-.7024,0;-.4777,-2.1264,0;1.1055,-1.424,0;.1306,-3.4976,0;1.5638,1.3845,0;1.7697,.7476,0;.0168,-7.1533,0;-1.8631,-8.4171,0;.3621,-5.6767,0;-.6878,-4.6892,0;2.1581,-3.3453,0;2.7082,-2.901,0;2.2639,-2.3509,0;1.1301,-7.4527,0;1.7146,-6.6413,0;1.8281,-7.3393,0;-3.8102,-5.8357,0;-4.2565,-6.7306,0;-4.4808,-6.06,0;-2.6867,-5.2656,0;-3.1251,-6.1643,0;-3.3553,-5.4957,0;2.1502,-4.5161,0;1.7446,-3.602,0;2.4044,-3.8563,0;1.2361,-4.9216,0;.5,2.0426,0;-1.786,-.2454,0;

Duplicates ChEBI188071_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t0.sdf

Formula	C₂₂H₂₇NO₇
MW	417.46
InChIKey	URGUBECARCAPRI-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.8413
PSA	114.46
MR	110.21
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.07116
PM7_Total_Energy_ev	-5318.66433
PM7_Electronic_Energy_ev	-45159.77409
PM7_Dipole_Debye	3.63093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	413.91
PM7_COSMO_Volue_cubic_ang	495.87
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	3.3175501225490196
OPENEYE_Name	(3~{E})-3-[(2~{E},4~{E},6~{R})-1-hydroxy-4-methyl-6-[(1~{R},2~{S},4~{R},6~{R},7~{R},8~{R})-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.0^{2,4}]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
SMILES	C1(=C(C=CC(=CC(C2C(C3C(=O)C4C(O4)(C(O3)(O2)C)C)C)C)C)O)C(=O)CNC1=O
Canonical_SMILES	C/C(=C[C@H]([C@H]1O[C@]2(C)O[C@H]([C@@H]1C)C(=O)[C@H]1[C@]2(C)O1)C)/C=C/C(=C1/C(=O)CNC1=O)/O
InChI	1/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/f/h23H
InChI_3D	1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/b7-6+,10-8+,15-13+/t11-,12-,17-,18-,19+,21+,22-/m1/s1
AuxInfo	1/1/N:17,21,18,19,20,6,5,7,10,9,22,13,8,2,1,4,14,11,12,3,15,16,23,30,24,26,25,29,28,27/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;w5;;w1s5;s6w7;s2;s4;s4;s11;s13;s12;s15;s9;s13;s15;s16;;s7s14s21;s3s10;d2;d3;d4;s12s15;s11s16;s14s16;s8;s5;s6;s7;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s30;/rC:;1.0015,0,0;-.3065,.9518,0;-.8821,-7.8521,0;-.1833,-1.7223,0;.8111,-1.8282,0;.6278,-3.5505,0;-.5888,-.8082,0;1.2166,-2.7422,0;1.3133,.9518,0;-.4333,-6.9355,0;-1.8958,-7.9181,0;.0025,-6.0241,0;-.5663,-5.1742,0;-2.4673,-7.0642,0;-2.0072,-6.1534,0;2.211,-2.8481,0;1.4224,-7.047,0;-4.0333,-6.2831,0;-2.9059,-5.7149,0;1.9474,-4.059,0;1.0333,-4.4646,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.3256,-8.683,0;-2.9211,-7.9859,0;-1.0072,-6.0921,0;-1.5813,-5.2485,0;-1.5832,-.7024,0;-.4777,-2.1264,0;1.1055,-1.424,0;.1306,-3.4976,0;1.5638,1.3845,0;1.7697,.7476,0;.0168,-7.1533,0;-1.8631,-8.4171,0;.3621,-5.6767,0;-.6878,-4.6892,0;2.1581,-3.3453,0;2.7082,-2.901,0;2.2639,-2.3509,0;1.1301,-7.4527,0;1.7146,-6.6413,0;1.8281,-7.3393,0;-3.8102,-5.8357,0;-4.2565,-6.7306,0;-4.4808,-6.06,0;-2.6867,-5.2656,0;-3.1251,-6.1643,0;-3.3553,-5.4957,0;2.1502,-4.5161,0;1.7446,-3.602,0;2.4044,-3.8563,0;1.2361,-4.9216,0;.5,2.0426,0;-1.786,-.2454,0;
Duplicates	ChEBI188071_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188071_t0.sdf