CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199324_p0 (2542280)

Formula C₂₄H₃₄N₂O₈

MW 478.54

InChIKey LKFXNIWGCIAKCM-MFNJDMHDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 5

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 -4.84

logP -0.3793

PSA 156.63

MR 124.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.34059

PM7_Total_Energy_ev -6141.77739

PM7_Electronic_Energy_ev -61001.83262

PM7_Dipole_Debye 10.55774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev 0.126

PM7_COSMO_Area_square_ang 430.51

PM7_COSMO_Volue_cubic_ang 570.55

PM7_Electron_Affinity_ev -0.126

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 9.627

PM7_Global_Hardness_ev 4.8135

PM7_Global_Softness_ev 0.20774903916069387

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.203375

PM7_Electrophilicity_ev 2.2823991118728575

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]pyrrolidine-2-carboxylic acid

SMILES C1(=C)CC(C2C(C(=O)OC2C3C1CC(C3=C)O)CNC(=O)C(CN4CCCC4C(=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)CN1CCC[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/h25,31H

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)/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:4,5,9,10,12,8,11,21,22,23,1,2,24,13,16,17,15,20,14,18,19,7,6,3,26,25,34,32,33,29,31,28,27,30/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;/rC:-6.1692,5.2701,0;-5.9059,2.6502,0;-2.896,3.3951,0;-7.0369,5.7672,0;-5.4099,1.7819,0;2.9108,.2372,0;-.5023,3.5411,0;-5.3334,5.8422,0;;1.0015,0,0;-7.1219,3.7553,0;-.3065,.9518,0;-6.2402,4.2592,0;-5.4885,3.5762,0;-6.9156,2.7611,0;-3.0036,4.4033,0;1.3133,.9518,0;-3.9954,4.6125,0;-4.501,3.7338,0;-4.3656,5.5525,0;-2.0036,4.4048,0;.4993,2.5426,0;.4962,4.5426,0;.4977,3.5426,0;.5008,1.5426,0;-1.0036,4.4063,0;-2.0293,2.8963,0;3.0136,-.7575,0;-1.0009,2.6743,0;-3.8216,2.9816,0;3.7208,.8236,0;-7.9106,2.6613,0;-3.3773,5.705,0;.4947,5.5426,0;-7.0385,6.2672,0;-7.4691,5.5158,0;-4.9099,1.7796,0;-5.6618,1.35,0;-5.0861,6.2768,0;-5.7013,6.1809,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.3232,4.213,0;-7.5982,3.6031,0;-.7634,.7487,0;-.5571,1.3845,0;-5.7762,4.4453,0;-5.9781,3.4744,0;-6.9179,2.2611,0;-2.9521,4.9006,0;1.5638,1.3845,0;-4.4941,4.6492,0;-4.6673,3.2622,0;-4.3311,6.0513,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.7542,4.8397,0;3.6694,1.321,0;-8.1161,2.2055,0;-3.1962,6.1711,0;.9273,5.7933,0;

Duplicates CHEMBL5199324_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p0.sdf

Formula	C₂₄H₃₄N₂O₈
MW	478.54
InChIKey	LKFXNIWGCIAKCM-MFNJDMHDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	5
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	-4.84
logP	-0.3793
PSA	156.63
MR	124.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.34059
PM7_Total_Energy_ev	-6141.77739
PM7_Electronic_Energy_ev	-61001.83262
PM7_Dipole_Debye	10.55774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	0.126
PM7_COSMO_Area_square_ang	430.51
PM7_COSMO_Volue_cubic_ang	570.55
PM7_Electron_Affinity_ev	-0.126
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	9.627
PM7_Global_Hardness_ev	4.8135
PM7_Global_Softness_ev	0.20774903916069387
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.203375
PM7_Electrophilicity_ev	2.2823991118728575
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]pyrrolidine-2-carboxylic acid
SMILES	C1(=C)CC(C2C(C(=O)OC2C3C1CC(C3=C)O)CNC(=O)C(CN4CCCC4C(=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)CN1CCC[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/h25,31H
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)/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:4,5,9,10,12,8,11,21,22,23,1,2,24,13,16,17,15,20,14,18,19,7,6,3,26,25,34,32,33,29,31,28,27,30/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;/rC:-6.1692,5.2701,0;-5.9059,2.6502,0;-2.896,3.3951,0;-7.0369,5.7672,0;-5.4099,1.7819,0;2.9108,.2372,0;-.5023,3.5411,0;-5.3334,5.8422,0;;1.0015,0,0;-7.1219,3.7553,0;-.3065,.9518,0;-6.2402,4.2592,0;-5.4885,3.5762,0;-6.9156,2.7611,0;-3.0036,4.4033,0;1.3133,.9518,0;-3.9954,4.6125,0;-4.501,3.7338,0;-4.3656,5.5525,0;-2.0036,4.4048,0;.4993,2.5426,0;.4962,4.5426,0;.4977,3.5426,0;.5008,1.5426,0;-1.0036,4.4063,0;-2.0293,2.8963,0;3.0136,-.7575,0;-1.0009,2.6743,0;-3.8216,2.9816,0;3.7208,.8236,0;-7.9106,2.6613,0;-3.3773,5.705,0;.4947,5.5426,0;-7.0385,6.2672,0;-7.4691,5.5158,0;-4.9099,1.7796,0;-5.6618,1.35,0;-5.0861,6.2768,0;-5.7013,6.1809,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.3232,4.213,0;-7.5982,3.6031,0;-.7634,.7487,0;-.5571,1.3845,0;-5.7762,4.4453,0;-5.9781,3.4744,0;-6.9179,2.2611,0;-2.9521,4.9006,0;1.5638,1.3845,0;-4.4941,4.6492,0;-4.6673,3.2622,0;-4.3311,6.0513,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.7542,4.8397,0;3.6694,1.321,0;-8.1161,2.2055,0;-3.1962,6.1711,0;.9273,5.7933,0;
Duplicates	CHEMBL5199324_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199324_p0.sdf