CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188060_p7 (102427)

Formula C₂₃H₂₄NO₆

MW 410.45

InChIKey PUHCFWFODBLSAP-ODBFBGNJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.2283

PSA 67.66

MR 111.509

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.69784

PM7_Total_Energy_ev -5099.31767

PM7_Electronic_Energy_ev -45763.35481

PM7_Dipole_Debye 5.93396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.712

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 370.61

PM7_COSMO_Volue_cubic_ang 464.61

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 11.712

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -7.6705

PM7_Electronigativity_ev 7.6705

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 7.279051125819621

OPENEYE_Name [(1~{R},12~{S},13~{R},24~{R})-13,24-dimethyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate

SMILES c1cc2c(c3c1C4(C(c5cc6c(cc5CC4OC(=O)C)OCO6)[NH+](C3)C)C)OCO2

Canonical_SMILES CC(=O)O[C@H]1Cc2cc3OCOc3cc2[C@@H]2[C@@]1(C)c1ccc3c(c1C[N@H+]2C)OCO3

InChI 1/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/p+1/fC23H24NO6/h24H/q+1

InChI_3D 1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/p+1/t20-,22+,23-/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,3,14,4,15,17,16,13,6,7,8,5,9,10,11,19,12,18,20,24,25,26,27,28,29,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;;s6;s8;;;s7;s14;s5s18s19;s13;s20;;s15s18s23;d13;s9s16;s10s17;s11s17;s12s16;s13s19;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;-.5,-.866,0;3,3.4641,0;4,1.7321,0;1,0,0;2.5,2.5981,0;3,1.7321,0;1.5,-.866,0;0,-1.7321,0;4,3.4641,0;4.5,2.5981,0;1,-1.7321,0;-.7057,1.4313,0;1.5,2.5981,0;2.5,-.866,0;.5,-3.2709,0;5.5827,3.8005,0;2.5,.866,0;1,1.732,0;1.5,.866,0;-1.4718,.7885,0;2,1.7321,0;3.766,.6428,0;3,0,0;-.8794,2.4161,0;-.309,-2.6831,0;4.6691,4.2072,0;5.4781,2.806,0;1.309,-2.6831,0;.234,1.0893,0;-.25,.433,0;-1,-.866,0;2.75,3.8971,0;4.25,1.299,0;1.0302,2.7691,0;1.5868,3.0905,0;2.9698,-1.037,0;2.4132,-1.3584,0;.8346,-3.6425,0;.1654,-3.6425,0;5.7372,4.276,0;6.0717,3.6966,0;2.25,.433,0;.617,2.0534,0;-1.7932,1.1715,0;-1.1504,.4055,0;-1.8548,.4671,0;1.567,1.9821,0;2.433,1.4821,0;2.25,2.1651,0;3.4447,1.0258,0;4.1491,.9642,0;4.0874,.2598,0;3.383,-.3214,0;

Duplicates ChEBI188060_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188060_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188060_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188060_p7.sdf

Formula	C₂₃H₂₄NO₆
MW	410.45
InChIKey	PUHCFWFODBLSAP-ODBFBGNJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.2283
PSA	67.66
MR	111.509
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.69784
PM7_Total_Energy_ev	-5099.31767
PM7_Electronic_Energy_ev	-45763.35481
PM7_Dipole_Debye	5.93396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.712
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	370.61
PM7_COSMO_Volue_cubic_ang	464.61
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	11.712
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-7.6705
PM7_Electronigativity_ev	7.6705
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	7.279051125819621
OPENEYE_Name	[(1~{R},12~{S},13~{R},24~{R})-13,24-dimethyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate
SMILES	c1cc2c(c3c1C4(C(c5cc6c(cc5CC4OC(=O)C)OCO6)[NH+](C3)C)C)OCO2
Canonical_SMILES	CC(=O)O[C@H]1Cc2cc3OCOc3cc2[C@@H]2[C@@]1(C)c1ccc3c(c1C[N@H+]2C)OCO3
InChI	1/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/p+1/fC23H24NO6/h24H/q+1
InChI_3D	1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/p+1/t20-,22+,23-/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,3,14,4,15,17,16,13,6,7,8,5,9,10,11,19,12,18,20,24,25,26,27,28,29,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;;s6;s8;;;s7;s14;s5s18s19;s13;s20;;s15s18s23;d13;s9s16;s10s17;s11s17;s12s16;s13s19;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;-.5,-.866,0;3,3.4641,0;4,1.7321,0;1,0,0;2.5,2.5981,0;3,1.7321,0;1.5,-.866,0;0,-1.7321,0;4,3.4641,0;4.5,2.5981,0;1,-1.7321,0;-.7057,1.4313,0;1.5,2.5981,0;2.5,-.866,0;.5,-3.2709,0;5.5827,3.8005,0;2.5,.866,0;1,1.732,0;1.5,.866,0;-1.4718,.7885,0;2,1.7321,0;3.766,.6428,0;3,0,0;-.8794,2.4161,0;-.309,-2.6831,0;4.6691,4.2072,0;5.4781,2.806,0;1.309,-2.6831,0;.234,1.0893,0;-.25,.433,0;-1,-.866,0;2.75,3.8971,0;4.25,1.299,0;1.0302,2.7691,0;1.5868,3.0905,0;2.9698,-1.037,0;2.4132,-1.3584,0;.8346,-3.6425,0;.1654,-3.6425,0;5.7372,4.276,0;6.0717,3.6966,0;2.25,.433,0;.617,2.0534,0;-1.7932,1.1715,0;-1.1504,.4055,0;-1.8548,.4671,0;1.567,1.9821,0;2.433,1.4821,0;2.25,2.1651,0;3.4447,1.0258,0;4.1491,.9642,0;4.0874,.2598,0;3.383,-.3214,0;
Duplicates	ChEBI188060_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188060_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188060_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188060_p7.sdf