CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34730_m1_t0 (11207)

Formula C₂₂H₂₅N₂O₈

MW 445.45

InChIKey JBIWCJUYHHGXTC-XUYXVDIANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.97

logP -1.0644

PSA 182.82

MR 111.593

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.25953

PM7_Total_Energy_ev -5767.9706

PM7_Electronic_Energy_ev -53151.52692

PM7_Dipole_Debye 13.89044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.545

PM7_LUMO_Energy_ev -4.815

PM7_COSMO_Area_square_ang 388.92

PM7_COSMO_Volue_cubic_ang 490.42

PM7_Electron_Affinity_ev 4.815

PM7_Ionization_Energy_ev 11.545

PM7_Energy_Gap_ev 6.73

PM7_Global_Hardness_ev 3.365

PM7_Global_Softness_ev 0.2971768202080238

PM7_Chemical_Potential_ev -8.18

PM7_Electronigativity_ev 8.18

PM7_Back_Donation_Energy_ev -0.84125

PM7_Electrophilicity_ev 9.942407132243686

OPENEYE_Name [(1~{S},4~{a}~{S},11~{R},11~{a}~{R},12~{S},12~{a}~{R})-3-carbamoyl-2,4~{a},5,7,12-pentahydroxy-11-methyl-4,6-dioxo-11,11~{a},12,12~{a}-tetrahydro-1~{H}-tetracen-1-yl]-dimethyl-ammonium

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4C(C3C2C)O)[NH+](C)C)O)C(=O)N)O)O

Canonical_SMILES NC(=O)C1=C(O)[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H]([C@@H]2O)[C@@H](C)c2c(C1=O)c(O)ccc2)O

InChI 1/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/p+1/fC22H25N2O8/h24H,23H2/q+1

InChI_3D 1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/p+1/t7-,10+,14+,15-,17-,22-/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,14,5,6,15,4,9,8,17,16,7,18,10,11,12,13,19,23,24,28,25,31,29,30,26,27,32/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;s5;s9s14;s10;s16;s15s17;s11s12s17;s14;;;s13;s16s21s22;d7;d12;d13;s6;s10;s11;s18;s19;s1;s2;s3;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;/rC:0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;2.6012,1.5123,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;4.3415,1.5149,0;5.2104,0,0;1.9555,2.2759,0;5.7325,3.4953,0;4.324,3.6221,0;7.8097,-1.514,0;4.9649,2.8544,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;2.922,1.8958,0;3.0404,.7579,0;6.4097,1.8926,0;5.6478,.7573,0;4.6627,1.8981,0;2.3373,2.5987,0;1.5737,1.953,0;1.6326,2.6577,0;6.053,3.1115,0;5.4121,3.8792,0;6.1164,3.8158,0;3.9402,3.3016,0;4.7078,3.9425,0;4.0036,4.0059,0;7.3751,-1.7613,0;8.2411,-1.7667,0;4.5811,2.534,0;1.3005,-1.7479,0;7.8299,1.9947,0;3.9094,-1.7513,0;3.3824,3.3226,0;3.912,.2533,0;

Duplicates ChEBI34730_m1_t0;ChEBI34730_m3_t0;ChEBI652992_m1_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34730_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34730_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34730_m1_t0.sdf

Formula	C₂₂H₂₅N₂O₈
MW	445.45
InChIKey	JBIWCJUYHHGXTC-XUYXVDIANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.97
logP	-1.0644
PSA	182.82
MR	111.593
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.25953
PM7_Total_Energy_ev	-5767.9706
PM7_Electronic_Energy_ev	-53151.52692
PM7_Dipole_Debye	13.89044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.545
PM7_LUMO_Energy_ev	-4.815
PM7_COSMO_Area_square_ang	388.92
PM7_COSMO_Volue_cubic_ang	490.42
PM7_Electron_Affinity_ev	4.815
PM7_Ionization_Energy_ev	11.545
PM7_Energy_Gap_ev	6.73
PM7_Global_Hardness_ev	3.365
PM7_Global_Softness_ev	0.2971768202080238
PM7_Chemical_Potential_ev	-8.18
PM7_Electronigativity_ev	8.18
PM7_Back_Donation_Energy_ev	-0.84125
PM7_Electrophilicity_ev	9.942407132243686
OPENEYE_Name	[(1~{S},4~{a}~{S},11~{R},11~{a}~{R},12~{S},12~{a}~{R})-3-carbamoyl-2,4~{a},5,7,12-pentahydroxy-11-methyl-4,6-dioxo-11,11~{a},12,12~{a}-tetrahydro-1~{H}-tetracen-1-yl]-dimethyl-ammonium
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4C(C3C2C)O)[NH+](C)C)O)C(=O)N)O)O
Canonical_SMILES	NC(=O)C1=C(O)[C@@H]([NH+](C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H]([C@@H]2O)[C@@H](C)c2c(C1=O)c(O)ccc2)O
InChI	1/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/p+1/fC22H25N2O8/h24H,23H2/q+1
InChI_3D	1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/p+1/t7-,10+,14+,15-,17-,22-/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,14,5,6,15,4,9,8,17,16,7,18,10,11,12,13,19,23,24,28,25,31,29,30,26,27,32/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;s5;s9s14;s10;s16;s15s17;s11s12s17;s14;;;s13;s16s21s22;d7;d12;d13;s6;s10;s11;s18;s19;s1;s2;s3;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;/rC:0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;2.6012,1.5123,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;4.3415,1.5149,0;5.2104,0,0;1.9555,2.2759,0;5.7325,3.4953,0;4.324,3.6221,0;7.8097,-1.514,0;4.9649,2.8544,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;2.922,1.8958,0;3.0404,.7579,0;6.4097,1.8926,0;5.6478,.7573,0;4.6627,1.8981,0;2.3373,2.5987,0;1.5737,1.953,0;1.6326,2.6577,0;6.053,3.1115,0;5.4121,3.8792,0;6.1164,3.8158,0;3.9402,3.3016,0;4.7078,3.9425,0;4.0036,4.0059,0;7.3751,-1.7613,0;8.2411,-1.7667,0;4.5811,2.534,0;1.3005,-1.7479,0;7.8299,1.9947,0;3.9094,-1.7513,0;3.3824,3.3226,0;3.912,.2533,0;
Duplicates	ChEBI34730_m1_t0;ChEBI34730_m3_t0;ChEBI652992_m1_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34730_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34730_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34730_m1_t0.sdf