CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189239_t1 (103490)

Formula C₂₁H₁₈NO₆

MW 380.38

InChIKey BSVHYAIRPQXGTO-ABCACIJINA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

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 2.63

logP 1.1791

PSA 112.76

MR 103.65

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.72837

PM7_Total_Energy_ev -4781.21131

PM7_Electronic_Energy_ev -39850.46382

PM7_Dipole_Debye 13.60418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.397

PM7_LUMO_Energy_ev 1.836

PM7_COSMO_Area_square_ang 347.29

PM7_COSMO_Volue_cubic_ang 421.6

PM7_Electron_Affinity_ev -1.836

PM7_Ionization_Energy_ev 4.397

PM7_Energy_Gap_ev 6.233

PM7_Global_Hardness_ev 3.1165

PM7_Global_Softness_ev 0.32087277394513075

PM7_Chemical_Potential_ev -1.2805

PM7_Electronigativity_ev 1.2805

PM7_Back_Donation_Energy_ev -0.779125

PM7_Electrophilicity_ev 0.26306437510027275

OPENEYE_Name (15~{S},17~{S})-17-hydroxy-11,15,16,16-tetramethyl-5-methylene-9,18-dioxo-6,14-dioxa-4-azapentacyclo[10.6.1.0^{3,7}.0^{8,19}.0^{13,17}]nonadeca-1,3(7),8(19),10,12-pentaen-2-olate

SMILES c12c(c3c4c(c1[O-])C(=O)C5(C(=c4c(cc3=O)C)OC(C5(C)C)C)O)oc(=C)[nH]2

Canonical_SMILES C[C@@H]1OC2=c3c(C)cc(=O)c4c3c(C(=O)[C@@]2(C1(C)C)O)c(O)c1c4oc(=C)[nH]1

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/h6,8,22,24,26H,3H2,1-2,4-5H3/p-1/fC21H18NO6/h24h/q-1

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/h6,8,22,24,26H,3H2,1-2,4-5H3/t8-,21+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d5;d6s7;s8;d4s9;s4s6;d9;s7;;s12s13;s14s15;d3;s10;s14;s16;s16;s1s3;s5;d13;s2s3;s12s14;d11;s15;s4;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;-2.8817,-.5864,0;-2.4487,-1.3364,0;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;-.5652,-1.2322,0;1.75,2.1651,0;

Duplicates ChEBI189239_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t1.sdf

Formula	C₂₁H₁₈NO₆
MW	380.38
InChIKey	BSVHYAIRPQXGTO-ABCACIJINA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
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	2.63
logP	1.1791
PSA	112.76
MR	103.65
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.72837
PM7_Total_Energy_ev	-4781.21131
PM7_Electronic_Energy_ev	-39850.46382
PM7_Dipole_Debye	13.60418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.397
PM7_LUMO_Energy_ev	1.836
PM7_COSMO_Area_square_ang	347.29
PM7_COSMO_Volue_cubic_ang	421.6
PM7_Electron_Affinity_ev	-1.836
PM7_Ionization_Energy_ev	4.397
PM7_Energy_Gap_ev	6.233
PM7_Global_Hardness_ev	3.1165
PM7_Global_Softness_ev	0.32087277394513075
PM7_Chemical_Potential_ev	-1.2805
PM7_Electronigativity_ev	1.2805
PM7_Back_Donation_Energy_ev	-0.779125
PM7_Electrophilicity_ev	0.26306437510027275
OPENEYE_Name	(15~{S},17~{S})-17-hydroxy-11,15,16,16-tetramethyl-5-methylene-9,18-dioxo-6,14-dioxa-4-azapentacyclo[10.6.1.0^{3,7}.0^{8,19}.0^{13,17}]nonadeca-1,3(7),8(19),10,12-pentaen-2-olate
SMILES	c12c(c3c4c(c1[O-])C(=O)C5(C(=c4c(cc3=O)C)OC(C5(C)C)C)O)oc(=C)[nH]2
Canonical_SMILES	C[C@@H]1OC2=c3c(C)cc(=O)c4c3c(C(=O)[C@@]2(C1(C)C)O)c(O)c1c4oc(=C)[nH]1
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/h6,8,22,24,26H,3H2,1-2,4-5H3/p-1/fC21H18NO6/h24h/q-1
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/h6,8,22,24,26H,3H2,1-2,4-5H3/t8-,21+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d5;d6s7;s8;d4s9;s4s6;d9;s7;;s12s13;s14s15;d3;s10;s14;s16;s16;s1s3;s5;d13;s2s3;s12s14;d11;s15;s4;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;-2.8817,-.5864,0;-2.4487,-1.3364,0;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;-.5652,-1.2322,0;1.75,2.1651,0;
Duplicates	ChEBI189239_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189239_t1.sdf