CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199324_p7 (2542281)

Formula C₂₄H₃₄N₂O₈

MW 478.54

InChIKey LKFXNIWGCIAKCM-SPEPDGBUNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.13

logP -0.1651

PSA 157.83

MR 125.396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.26654

PM7_Total_Energy_ev -6140.99086

PM7_Electronic_Energy_ev -60680.40759

PM7_Dipole_Debye 13.44142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 434.33

PM7_COSMO_Volue_cubic_ang 572.15

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 9.187

PM7_Global_Hardness_ev 4.5935

PM7_Global_Softness_ev 0.21769892239033417

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.148375

PM7_Electrophilicity_ev 2.4224236693153367

OPENEYE_Name (1~{S},2~{S})-1-[(2~{S})-3-[[(3~{R},3~{a}~{R},4~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{R})-4,8-dihydroxy-6,9-dimethylene-2-oxo-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydro-3~{H}-azuleno[4,5-b]furan-3-yl]methylamino]-2-(hydroxymethyl)-3-oxo-propyl]pyrrolidin-1-ium-2-carboxylate

SMILES C1(=C)CC(C2C(C(=O)OC2C3C1CC(C3=C)O)CNC(=O)C(C[NH+]4CCCC4C(=O)[O-])CO)O

Canonical_SMILES OC[C@@H](C(=O)NC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O)C[N@@H+]1CCC[C@H]1C(=O)O

InChI 1/C24H34N2O8/c1-11-6-18(29)20-15(24(33)34-21(20)19-12(2)17(28)7-14(11)19)8-25-22(30)13(10-27)9-26-5-3-4-16(26)23(31)32/h13-21,27-29H,1-10H2,(H,25,30)(H,31,32)/f/h25-26H

InChI_3D 1S/C24H34N2O8/c1-11-6-18(29)20-15(24(33)34-21(20)19-12(2)17(28)7-14(11)19)8-25-22(30)13(10-27)9-26-5-3-4-16(26)23(31)32/h13-21,27-29H,1-10H2,(H,25,30)(H,31,32)/p+1/t13-,14-,15-,16-,17-,18-,19-,20+,21+/m0/s1

AuxInfo 1/1/N:4,5,9,10,12,8,11,21,22,23,1,2,24,13,16,17,15,20,14,18,19,7,6,3,26,25,34,32,33,29,28,31,27,30/E:(31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;;s1;;s9;;s9;s1s11;s2s13;s2s11;s3;s6s10;s16;s14s18;s8s18;s16;;;s7s22s23;s12s17s22;s7s21;d3;d6;d7;s3s19;s6;s15;s20;s23;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s26;s32;s33;s34;s25;/rC:2.9899,9.8441,0;4.555,7.7267,0;1.8253,6.2562,0;3.2985,10.7953,0;4.7711,6.7504,0;2.9108,.2372,0;-.602,4.253,0;1.9864,9.7064,0;;1.0015,0,0;4.7132,9.3623,0;-.3065,.9518,0;3.7217,9.1431,0;3.6238,8.1322,0;5.2284,8.4873,0;1.2276,7.0752,0;1.3133,.9518,0;1.8216,7.8966,0;2.7865,7.5854,0;1.4642,8.8415,0;-.0704,5.9014,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.8121,5.2307,0;1.5185,5.3045,0;3.0136,-.7575,0;.3497,3.946,0;2.7887,6.5718,0;3.7208,.8236,0;6.0324,9.0819,0;.6298,8.2904,0;-2.6852,5.0656,0;2.9638,11.1667,0;3.7876,10.8995,0;5.2479,6.5998,0;4.4023,6.4127,0;1.5112,9.862,0;2.0314,10.2043,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.5548,9.8366,0;5.1683,9.5695,0;-.7634,.7487,0;-.5571,1.3845,0;3.2529,8.9692,0;4.0548,8.3858,0;5.5661,8.1185,0;.8553,7.409,0;1.5638,1.3845,0;2.1663,8.2588,0;3.2265,7.3479,0;1.1036,9.1878,0;.265,5.5306,0;-.4058,6.2723,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-1.2879,5.3842,0;6.4909,8.8824,0;.1825,8.514,0;-3.1741,4.9606,0;.835,1.9145,0;

Duplicates CHEMBL5199324_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p7.sdf

Formula	C₂₄H₃₄N₂O₈
MW	478.54
InChIKey	LKFXNIWGCIAKCM-SPEPDGBUNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.13
logP	-0.1651
PSA	157.83
MR	125.396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.26654
PM7_Total_Energy_ev	-6140.99086
PM7_Electronic_Energy_ev	-60680.40759
PM7_Dipole_Debye	13.44142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	434.33
PM7_COSMO_Volue_cubic_ang	572.15
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	9.187
PM7_Global_Hardness_ev	4.5935
PM7_Global_Softness_ev	0.21769892239033417
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.148375
PM7_Electrophilicity_ev	2.4224236693153367
OPENEYE_Name	(1~{S},2~{S})-1-[(2~{S})-3-[[(3~{R},3~{a}~{R},4~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{R})-4,8-dihydroxy-6,9-dimethylene-2-oxo-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydro-3~{H}-azuleno[4,5-b]furan-3-yl]methylamino]-2-(hydroxymethyl)-3-oxo-propyl]pyrrolidin-1-ium-2-carboxylate
SMILES	C1(=C)CC(C2C(C(=O)OC2C3C1CC(C3=C)O)CNC(=O)C(C[NH+]4CCCC4C(=O)[O-])CO)O
Canonical_SMILES	OC[C@@H](C(=O)NC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O)C[N@@H+]1CCC[C@H]1C(=O)O
InChI	1/C24H34N2O8/c1-11-6-18(29)20-15(24(33)34-21(20)19-12(2)17(28)7-14(11)19)8-25-22(30)13(10-27)9-26-5-3-4-16(26)23(31)32/h13-21,27-29H,1-10H2,(H,25,30)(H,31,32)/f/h25-26H
InChI_3D	1S/C24H34N2O8/c1-11-6-18(29)20-15(24(33)34-21(20)19-12(2)17(28)7-14(11)19)8-25-22(30)13(10-27)9-26-5-3-4-16(26)23(31)32/h13-21,27-29H,1-10H2,(H,25,30)(H,31,32)/p+1/t13-,14-,15-,16-,17-,18-,19-,20+,21+/m0/s1
AuxInfo	1/1/N:4,5,9,10,12,8,11,21,22,23,1,2,24,13,16,17,15,20,14,18,19,7,6,3,26,25,34,32,33,29,28,31,27,30/E:(31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;;s1;;s9;;s9;s1s11;s2s13;s2s11;s3;s6s10;s16;s14s18;s8s18;s16;;;s7s22s23;s12s17s22;s7s21;d3;d6;d7;s3s19;s6;s15;s20;s23;s4;s4;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s26;s32;s33;s34;s25;/rC:2.9899,9.8441,0;4.555,7.7267,0;1.8253,6.2562,0;3.2985,10.7953,0;4.7711,6.7504,0;2.9108,.2372,0;-.602,4.253,0;1.9864,9.7064,0;;1.0015,0,0;4.7132,9.3623,0;-.3065,.9518,0;3.7217,9.1431,0;3.6238,8.1322,0;5.2284,8.4873,0;1.2276,7.0752,0;1.3133,.9518,0;1.8216,7.8966,0;2.7865,7.5854,0;1.4642,8.8415,0;-.0704,5.9014,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.8121,5.2307,0;1.5185,5.3045,0;3.0136,-.7575,0;.3497,3.946,0;2.7887,6.5718,0;3.7208,.8236,0;6.0324,9.0819,0;.6298,8.2904,0;-2.6852,5.0656,0;2.9638,11.1667,0;3.7876,10.8995,0;5.2479,6.5998,0;4.4023,6.4127,0;1.5112,9.862,0;2.0314,10.2043,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.5548,9.8366,0;5.1683,9.5695,0;-.7634,.7487,0;-.5571,1.3845,0;3.2529,8.9692,0;4.0548,8.3858,0;5.5661,8.1185,0;.8553,7.409,0;1.5638,1.3845,0;2.1663,8.2588,0;3.2265,7.3479,0;1.1036,9.1878,0;.265,5.5306,0;-.4058,6.2723,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-1.2879,5.3842,0;6.4909,8.8824,0;.1825,8.514,0;-3.1741,4.9606,0;.835,1.9145,0;
Duplicates	CHEMBL5199324_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p7.sdf