CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195467 (2538190)

Formula C₂₀H₂₀N₂O₇

MW 400.39

InChIKey YTYPNCXIOOHEBW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP -0.3281

PSA 125.4

MR 102.823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.93133

PM7_Total_Energy_ev -5165.94337

PM7_Electronic_Energy_ev -46331.66205

PM7_Dipole_Debye 7.41235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 336.92

PM7_COSMO_Volue_cubic_ang 430.86

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.96301310296846

OPENEYE_Name (1~{S},4~{R},6~{R},7~{R},11~{S},20~{S})-6,7-dihydroxy-6,10,10-trimethyl-2,5-dioxa-9,18-diazahexacyclo[9.8.1.1^{1,13}.0^{4,9}.0^{4,20}.0^{17,21}]henicosa-13(21),14,16-triene-3,8,19-trione

SMILES c1cc2c3c(c1)NC(=O)C34C5C(C2)C(N6C5(C(=O)O4)OC(C(C6=O)O)(C)O)(C)C

Canonical_SMILES O=C1N2C(C)(C)[C@@H]3[C@@H]4[C@@]2(O[C@@]([C@H]1O)(C)O)C(=O)O[C@]14C(=O)Nc2c1c(C3)ccc2

InChI 1/C20H20N2O7/c1-17(2)9-7-8-5-4-6-10-11(8)19(15(25)21-10)12(9)20(16(26)28-19)22(17)14(24)13(23)18(3,27)29-20/h4-6,9,12-13,23,27H,7H2,1-3H3,(H,21,25)/f/h21H

InChI_3D 1S/C20H20N2O7/c1-17(2)9-7-8-5-4-6-10-11(8)19(15(25)21-10)12(9)20(16(26)28-19)22(17)14(24)13(23)18(3,27)29-20/h4-6,9,12-13,23,27H,7H2,1-3H3,(H,21,25)/t9-,12-,13-,18+,19+,20+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,10,4,12,6,5,13,11,7,8,9,16,17,14,15,21,22,28,23,24,25,29,26,27/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s4;s7;s10;s12;s5s8s13;s9s13;s12;s11;s16;s16;s17;s6s8;s7s15s16;d7;d8;d9;s9s14;s15s17;s11;s17;s1;s2;s3;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s28;s29;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;1.5,5.9865,0;2.5827,2.0685,0;2.8383,4.0844,0;-.2872,2.891,0;2.4781,6.1944,0;.382,3.6342,0;1.3601,3.4263,0;1.6691,2.4752,0;1.8601,4.2923,0;.2774,4.6287,0;3.1473,5.4512,0;-1.4343,4.2648,0;-.0316,5.5797,0;4.2247,6.8303,0;2.4781,1.0739,0;1.191,5.0354,0;.8309,6.7296,0;3.4487,2.5685,0;3.5814,4.7535,0;2.9428,3.0898,0;2.8383,4.5002,0;2.1035,7.1216,0;4.6924,4.6297,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.7286,2.6563,0;-.595,3.285,0;2.9022,6.4593,0;-.0936,3.7887,0;1.8356,3.2717,0;-1.3304,3.7758,0;-1.5383,4.7539,0;-1.9234,4.1609,0;-.5071,5.4252,0;.444,5.7343,0;-.1861,6.0553,0;3.8307,7.1381,0;4.5325,7.2243,0;4.6187,6.5224,0;2.8497,.7394,0;2.4114,7.5156,0;5.1165,4.8946,0;

Duplicates CHEMBL5195467

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195467.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195467.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195467.sdf

Formula	C₂₀H₂₀N₂O₇
MW	400.39
InChIKey	YTYPNCXIOOHEBW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	-0.3281
PSA	125.4
MR	102.823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.93133
PM7_Total_Energy_ev	-5165.94337
PM7_Electronic_Energy_ev	-46331.66205
PM7_Dipole_Debye	7.41235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	336.92
PM7_COSMO_Volue_cubic_ang	430.86
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.96301310296846
OPENEYE_Name	(1~{S},4~{R},6~{R},7~{R},11~{S},20~{S})-6,7-dihydroxy-6,10,10-trimethyl-2,5-dioxa-9,18-diazahexacyclo[9.8.1.1^{1,13}.0^{4,9}.0^{4,20}.0^{17,21}]henicosa-13(21),14,16-triene-3,8,19-trione
SMILES	c1cc2c3c(c1)NC(=O)C34C5C(C2)C(N6C5(C(=O)O4)OC(C(C6=O)O)(C)O)(C)C
Canonical_SMILES	O=C1N2C(C)(C)[C@@H]3[C@@H]4[C@@]2(O[C@@]([C@H]1O)(C)O)C(=O)O[C@]14C(=O)Nc2c1c(C3)ccc2
InChI	1/C20H20N2O7/c1-17(2)9-7-8-5-4-6-10-11(8)19(15(25)21-10)12(9)20(16(26)28-19)22(17)14(24)13(23)18(3,27)29-20/h4-6,9,12-13,23,27H,7H2,1-3H3,(H,21,25)/f/h21H
InChI_3D	1S/C20H20N2O7/c1-17(2)9-7-8-5-4-6-10-11(8)19(15(25)21-10)12(9)20(16(26)28-19)22(17)14(24)13(23)18(3,27)29-20/h4-6,9,12-13,23,27H,7H2,1-3H3,(H,21,25)/t9-,12-,13-,18+,19+,20+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,10,4,12,6,5,13,11,7,8,9,16,17,14,15,21,22,28,23,24,25,29,26,27/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s4;s7;s10;s12;s5s8s13;s9s13;s12;s11;s16;s16;s17;s6s8;s7s15s16;d7;d8;d9;s9s14;s15s17;s11;s17;s1;s2;s3;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s28;s29;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;1.5,5.9865,0;2.5827,2.0685,0;2.8383,4.0844,0;-.2872,2.891,0;2.4781,6.1944,0;.382,3.6342,0;1.3601,3.4263,0;1.6691,2.4752,0;1.8601,4.2923,0;.2774,4.6287,0;3.1473,5.4512,0;-1.4343,4.2648,0;-.0316,5.5797,0;4.2247,6.8303,0;2.4781,1.0739,0;1.191,5.0354,0;.8309,6.7296,0;3.4487,2.5685,0;3.5814,4.7535,0;2.9428,3.0898,0;2.8383,4.5002,0;2.1035,7.1216,0;4.6924,4.6297,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.7286,2.6563,0;-.595,3.285,0;2.9022,6.4593,0;-.0936,3.7887,0;1.8356,3.2717,0;-1.3304,3.7758,0;-1.5383,4.7539,0;-1.9234,4.1609,0;-.5071,5.4252,0;.444,5.7343,0;-.1861,6.0553,0;3.8307,7.1381,0;4.5325,7.2243,0;4.6187,6.5224,0;2.8497,.7394,0;2.4114,7.5156,0;5.1165,4.8946,0;
Duplicates	CHEMBL5195467
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195467.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195467.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195467.sdf