CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189239_t0 (103489)

Formula C₂₁H₁₉NO₆

MW 381.38

InChIKey HYEFHQJWCGRMCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 0.8779

PSA 109.86

MR 99.1073

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.24338

PM7_Total_Energy_ev -4791.96026

PM7_Electronic_Energy_ev -40076.33441

PM7_Dipole_Debye 11.58233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -1.875

PM7_COSMO_Area_square_ang 349.11

PM7_COSMO_Volue_cubic_ang 420.57

PM7_Electron_Affinity_ev 1.875

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 6.661

PM7_Global_Hardness_ev 3.3305

PM7_Global_Softness_ev 0.3002552169343942

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -0.832625

PM7_Electrophilicity_ev 4.06804237351749

OPENEYE_Name (15~{S},17~{S})-9,17-dihydroxy-5,11,15,16,16-pentamethyl-6,14-dioxa-4-azapentacyclo[10.6.1.0^{3,7}.0^{8,19}.0^{13,17}]nonadeca-1(19),3(7),4,8,10,12-hexaene-2,18-dione

SMILES c12c(oc(n1)C)-c3c4=C(C2=O)C(=O)C5(C(=c4c(cc3O)C)OC(C5(C)C)C)O

Canonical_SMILES Cc1nc2c(o1)c1c(O)cc(c3=C4[C@@](C(=O)C(=c13)C2=O)(O)C(C)(C)[C@@H](O4)C)C

InChI 1/C21H19NO6/c1-7-6-10(23)12-13-11(7)19-21(26,20(4,5)8(2)27-19)18(25)14(13)16(24)15-17(12)28-9(3)22-15/h6,8,23,26H,1-5H3

InChI_3D 1S/C21H19NO6/c1-7-6-10(23)12-13-11(7)19-21(26,20(4,5)8(2)27-19)18(25)14(13)16(24)15-17(12)28-9(3)22-15/h6,8,23,26H,1-5H3/t8-,21+/m0/s1

AuxInfo 1/0/N:18,19,17,20,21,4,10,14,3,11,9,6,8,7,1,5,2,13,12,16,15,22,27,23,24,28,26,25/E:(4,5)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s5;s6d7;s8;d4s9;s4d6;d9;s7;;s12s13;s14s15;s3;s10;s14;s16;s16;s1d3;d5;d13;s2s3;s12s14;s11;s15;s4;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s28;/rC:;-.5,.866,0;-1.5827,-.3364,0;0,3.4641,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;1.5,2.5981,0;1,3.4641,0;-.5,2.5981,0;2.5,2.5981,0;2.5,.866,0;4.0827,2.9345,0;3,1.732,0;3.9781,1.94,0;-2.4487,-.8364,0;1.5,4.3301,0;4.6235,4.5988,0;5.7281,1.94,0;4.0827,.9454,0;-.6691,-.7431,0;1.5,-.866,0;3,0,0;-1.4781,.6581,0;3.1691,3.3412,0;-1.5,2.5981,0;2,1.732,0;-.25,3.8971,0;4.5718,2.8305,0;-2.1987,-1.2694,0;-2.8817,-1.0864,0;-2.6987,-.4034,0;1.067,4.5801,0;1.933,4.0801,0;1.75,4.7631,0;4.1479,4.7533,0;5.099,4.4443,0;4.778,5.0744,0;5.7281,2.44,0;5.7281,1.44,0;6.2281,1.94,0;4.5799,.9977,0;4.1349,.4482,0;3.5854,.8932,0;-1.75,2.1651,0;1.75,2.1651,0;

Duplicates ChEBI189239_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t0.sdf

Formula	C₂₁H₁₉NO₆
MW	381.38
InChIKey	HYEFHQJWCGRMCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	0.8779
PSA	109.86
MR	99.1073
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.24338
PM7_Total_Energy_ev	-4791.96026
PM7_Electronic_Energy_ev	-40076.33441
PM7_Dipole_Debye	11.58233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-1.875
PM7_COSMO_Area_square_ang	349.11
PM7_COSMO_Volue_cubic_ang	420.57
PM7_Electron_Affinity_ev	1.875
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	6.661
PM7_Global_Hardness_ev	3.3305
PM7_Global_Softness_ev	0.3002552169343942
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-0.832625
PM7_Electrophilicity_ev	4.06804237351749
OPENEYE_Name	(15~{S},17~{S})-9,17-dihydroxy-5,11,15,16,16-pentamethyl-6,14-dioxa-4-azapentacyclo[10.6.1.0^{3,7}.0^{8,19}.0^{13,17}]nonadeca-1(19),3(7),4,8,10,12-hexaene-2,18-dione
SMILES	c12c(oc(n1)C)-c3c4=C(C2=O)C(=O)C5(C(=c4c(cc3O)C)OC(C5(C)C)C)O
Canonical_SMILES	Cc1nc2c(o1)c1c(O)cc(c3=C4[C@@](C(=O)C(=c13)C2=O)(O)C(C)(C)[C@@H](O4)C)C
InChI	1/C21H19NO6/c1-7-6-10(23)12-13-11(7)19-21(26,20(4,5)8(2)27-19)18(25)14(13)16(24)15-17(12)28-9(3)22-15/h6,8,23,26H,1-5H3
InChI_3D	1S/C21H19NO6/c1-7-6-10(23)12-13-11(7)19-21(26,20(4,5)8(2)27-19)18(25)14(13)16(24)15-17(12)28-9(3)22-15/h6,8,23,26H,1-5H3/t8-,21+/m0/s1
AuxInfo	1/0/N:18,19,17,20,21,4,10,14,3,11,9,6,8,7,1,5,2,13,12,16,15,22,27,23,24,28,26,25/E:(4,5)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s5;s6d7;s8;d4s9;s4d6;d9;s7;;s12s13;s14s15;s3;s10;s14;s16;s16;s1d3;d5;d13;s2s3;s12s14;s11;s15;s4;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s28;/rC:;-.5,.866,0;-1.5827,-.3364,0;0,3.4641,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;1.5,2.5981,0;1,3.4641,0;-.5,2.5981,0;2.5,2.5981,0;2.5,.866,0;4.0827,2.9345,0;3,1.732,0;3.9781,1.94,0;-2.4487,-.8364,0;1.5,4.3301,0;4.6235,4.5988,0;5.7281,1.94,0;4.0827,.9454,0;-.6691,-.7431,0;1.5,-.866,0;3,0,0;-1.4781,.6581,0;3.1691,3.3412,0;-1.5,2.5981,0;2,1.732,0;-.25,3.8971,0;4.5718,2.8305,0;-2.1987,-1.2694,0;-2.8817,-1.0864,0;-2.6987,-.4034,0;1.067,4.5801,0;1.933,4.0801,0;1.75,4.7631,0;4.1479,4.7533,0;5.099,4.4443,0;4.778,5.0744,0;5.7281,2.44,0;5.7281,1.44,0;6.2281,1.94,0;4.5799,.9977,0;4.1349,.4482,0;3.5854,.8932,0;-1.75,2.1651,0;1.75,2.1651,0;
Duplicates	ChEBI189239_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t0.sdf