CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188232_p7 (2530194)

Formula C₂₄H₂₉N₂O₉

MW 489.5

InChIKey XQABTQAHCABSSD-PSSUEVMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.16

logP -1.3843

PSA 152.12

MR 129.357

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.00118

PM7_Total_Energy_ev -6362.50349

PM7_Electronic_Energy_ev -56471.27014

PM7_Dipole_Debye 19.46998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.433

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 460.05

PM7_COSMO_Volue_cubic_ang 559.15

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 11.433

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -7.6535

PM7_Electronigativity_ev 7.6535

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 7.7491814062706705

OPENEYE_Name 2-(2-morpholin-4-ium-4-ylethyl)-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzo[de]isoquinoline-1,3-dione

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2OC4C(C(C(C(O4)CO)O)O)O)CC[NH+]5CCOCC5

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c4c2cccc4c(=O)n(c3=O)CC[NH+]2CCOCC2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H28N2O9/c27-12-17-19(28)20(29)21(30)24(35-17)34-16-5-4-15-18-13(16)2-1-3-14(18)22(31)26(23(15)32)7-6-25-8-10-33-11-9-25/h1-5,17,19-21,24,27-30H,6-12H2/p+1/fC24H29N2O9/h25H/q+1

InChI_3D 1S/C24H28N2O9/c27-12-17-19(28)20(29)21(30)24(35-17)34-16-5-4-15-18-13(16)2-1-3-14(18)22(31)26(23(15)32)7-6-25-8-10-33-11-9-25/h1-5,17,19-21,24,27-30H,6-12H2/p+1/t17-,19-,20+,21-,24-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,24,23,13,14,15,16,22,6,8,9,10,20,7,18,17,19,11,12,21,26,25,34,32,31,33,27,28,29,35,30/E:(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;d3s7;s4d7;s5d6;s8;s9;;;s13;s14;;s17;s17;s18;s19;s20;;s23;s11s12s23;s13s14s24;d11;d12;s15s16;s20s21;s17;s18;s19;s22;s10s21;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s31;s32;s33;s34;s26;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.4639,7.7112,0;2.7817,6.5826,0;2.1178,8.4747,0;3.4355,7.3461,0;4.7888,-3.1276,0;4.147,-3.8945,0;4.4511,-2.1864,0;3.1573,-3.7183,0;3.4615,-2.0101,0;1.4346,-4.026,0;1.7687,4.0192,0;1.7798,5.0192,0;1.7576,3.0193,0;1.7992,6.7691,0;.0145,3.032,0;3.4979,2.9961,0;3.1069,8.296,0;2.8096,-2.7752,0;6.3067,-2.2567,0;5.6627,-4.7691,0;4.4538,-1.1864,0;.4502,-4.2019,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;1.0289,7.4648,0;1.146,8.0972,0;3.2119,6.3278,0;2.605,6.1149,0;1.6868,8.7282,0;2.2917,8.9435,0;3.872,7.59,0;3.7523,6.9592,0;5.11,-3.5109,0;3.9756,-4.3642,0;4.9438,-2.1013,0;3.1575,-4.2183,0;3.6342,-1.5409,0;1.5225,-4.5182,0;1.3467,-3.5338,0;2.2687,4.0137,0;1.2687,4.0248,0;1.2798,5.0247,0;2.2797,5.0136,0;6.739,-2.5078,0;5.6628,-5.2691,0;4.8874,-.9375,0;.2802,-4.6721,0;1.306,6.6868,0;

Duplicates CHEMBL5188232_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188232_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188232_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188232_p7.sdf

Formula	C₂₄H₂₉N₂O₉
MW	489.5
InChIKey	XQABTQAHCABSSD-PSSUEVMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.16
logP	-1.3843
PSA	152.12
MR	129.357
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.00118
PM7_Total_Energy_ev	-6362.50349
PM7_Electronic_Energy_ev	-56471.27014
PM7_Dipole_Debye	19.46998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.433
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	460.05
PM7_COSMO_Volue_cubic_ang	559.15
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	11.433
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-7.6535
PM7_Electronigativity_ev	7.6535
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	7.7491814062706705
OPENEYE_Name	2-(2-morpholin-4-ium-4-ylethyl)-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2OC4C(C(C(C(O4)CO)O)O)O)CC[NH+]5CCOCC5
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c4c2cccc4c(=O)n(c3=O)CC[NH+]2CCOCC2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H28N2O9/c27-12-17-19(28)20(29)21(30)24(35-17)34-16-5-4-15-18-13(16)2-1-3-14(18)22(31)26(23(15)32)7-6-25-8-10-33-11-9-25/h1-5,17,19-21,24,27-30H,6-12H2/p+1/fC24H29N2O9/h25H/q+1
InChI_3D	1S/C24H28N2O9/c27-12-17-19(28)20(29)21(30)24(35-17)34-16-5-4-15-18-13(16)2-1-3-14(18)22(31)26(23(15)32)7-6-25-8-10-33-11-9-25/h1-5,17,19-21,24,27-30H,6-12H2/p+1/t17-,19-,20+,21-,24-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,24,23,13,14,15,16,22,6,8,9,10,20,7,18,17,19,11,12,21,26,25,34,32,31,33,27,28,29,35,30/E:(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;d3s7;s4d7;s5d6;s8;s9;;;s13;s14;;s17;s17;s18;s19;s20;;s23;s11s12s23;s13s14s24;d11;d12;s15s16;s20s21;s17;s18;s19;s22;s10s21;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s31;s32;s33;s34;s26;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.4639,7.7112,0;2.7817,6.5826,0;2.1178,8.4747,0;3.4355,7.3461,0;4.7888,-3.1276,0;4.147,-3.8945,0;4.4511,-2.1864,0;3.1573,-3.7183,0;3.4615,-2.0101,0;1.4346,-4.026,0;1.7687,4.0192,0;1.7798,5.0192,0;1.7576,3.0193,0;1.7992,6.7691,0;.0145,3.032,0;3.4979,2.9961,0;3.1069,8.296,0;2.8096,-2.7752,0;6.3067,-2.2567,0;5.6627,-4.7691,0;4.4538,-1.1864,0;.4502,-4.2019,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;1.0289,7.4648,0;1.146,8.0972,0;3.2119,6.3278,0;2.605,6.1149,0;1.6868,8.7282,0;2.2917,8.9435,0;3.872,7.59,0;3.7523,6.9592,0;5.11,-3.5109,0;3.9756,-4.3642,0;4.9438,-2.1013,0;3.1575,-4.2183,0;3.6342,-1.5409,0;1.5225,-4.5182,0;1.3467,-3.5338,0;2.2687,4.0137,0;1.2687,4.0248,0;1.2798,5.0247,0;2.2797,5.0136,0;6.739,-2.5078,0;5.6628,-5.2691,0;4.8874,-.9375,0;.2802,-4.6721,0;1.306,6.6868,0;
Duplicates	CHEMBL5188232_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188232_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188232_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188232_p7.sdf