CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189702_p7 (2531807)

Formula C₂₀H₁₆NO₅

MW 350.35

InChIKey QMPGJVMFJUEQNB-YKQQJHPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.8644

PSA 77.25

MR 101.21

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.35473

PM7_Total_Energy_ev -4326.12421

PM7_Electronic_Energy_ev -32943.80808

PM7_Dipole_Debye 11.06652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.724

PM7_LUMO_Energy_ev -4.052

PM7_COSMO_Area_square_ang 338.51

PM7_COSMO_Volue_cubic_ang 384.05

PM7_Electron_Affinity_ev 4.052

PM7_Ionization_Energy_ev 11.724

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -7.888

PM7_Electronigativity_ev 7.888

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 8.11008133472367

OPENEYE_Name (5~{R})-5-cyclopropyl-17-hydroxy-7,12,20-trioxa-5-azoniapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1(13),2(11),3(8),9,14(19),15,17-heptaen-21-one

SMILES c1cc(cc2c1c3c(c4c5c(ccc4o3)OC[NH+](C5)C6CC6)c(=O)o2)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2oc2c1c1C[N@@H+](COc1cc2)C1CC1

InChI 1/C20H15NO5/c22-11-3-4-12-16(7-11)26-20(23)18-17-13-8-21(10-1-2-10)9-24-14(13)5-6-15(17)25-19(12)18/h3-7,10,22H,1-2,8-9H2/p+1/fC20H16NO5/h21H/q+1

InChI_3D 1S/C20H15NO5/c22-11-3-4-12-16(7-11)26-20(23)18-17-13-8-21(10-1-2-10)9-24-14(13)5-6-15(17)25-19(12)18/h3-7,10,22H,1-2,8-9H2/p+1

AuxInfo 1/1/N:17,18,4,1,3,2,5,16,19,20,13,7,9,11,10,12,6,8,14,15,21,26,22,25,23,24/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s6;s6;s2d6;s3d9;s5d7;s4d5;s7d8;s8;s9;;s17;;s17s18;s16s19s20;d15;s10s14;s12s15;s11s19;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s21;/rC:-1.7412,-.0096,0;-5.232,-1.0097,0;-6.1104,-1.5145,0;-.8779,.4982,0;.0037,-1.0052,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6095,-2.528,0;-5.2333,-3.0343,0;-4.3574,-1.5169,0;-6.1034,-2.53,0;-.8632,-1.5102,0;;-2.6075,-1.5147,0;-1.7343,-3.0342,0;-5.2317,-4.0345,0;-5.6086,-6.6456,0;-4.6233,-6.8161,0;-6.9733,-4.0366,0;-4.9679,-5.8754,0;-6.0975,-4.5388,0;-1.7352,-4.0342,0;-3.4892,-1.0017,0;-.8564,-2.5285,0;-6.9727,-3.0312,0;.8632,.5048,0;-2.176,.2374,0;-5.231,-.5097,0;-6.544,-1.2656,0;-.8818,.9982,0;.4377,-1.2536,0;-4.7395,-3.9465,0;-5.0592,-4.5038,0;-5.778,-7.1161,0;-6.0426,-6.3973,0;-4.1311,-6.7281,0;-4.6218,-7.3161,0;-7.1435,-4.5067,0;-7.4658,-3.9501,0;-4.5356,-5.6242,0;.8605,1.0048,0;-6.4176,-4.9229,0;

Duplicates CHEMBL5189702_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p7.sdf

Formula	C₂₀H₁₆NO₅
MW	350.35
InChIKey	QMPGJVMFJUEQNB-YKQQJHPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.8644
PSA	77.25
MR	101.21
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.35473
PM7_Total_Energy_ev	-4326.12421
PM7_Electronic_Energy_ev	-32943.80808
PM7_Dipole_Debye	11.06652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.724
PM7_LUMO_Energy_ev	-4.052
PM7_COSMO_Area_square_ang	338.51
PM7_COSMO_Volue_cubic_ang	384.05
PM7_Electron_Affinity_ev	4.052
PM7_Ionization_Energy_ev	11.724
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-7.888
PM7_Electronigativity_ev	7.888
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	8.11008133472367
OPENEYE_Name	(5~{R})-5-cyclopropyl-17-hydroxy-7,12,20-trioxa-5-azoniapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1(13),2(11),3(8),9,14(19),15,17-heptaen-21-one
SMILES	c1cc(cc2c1c3c(c4c5c(ccc4o3)OC[NH+](C5)C6CC6)c(=O)o2)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2oc2c1c1C[N@@H+](COc1cc2)C1CC1
InChI	1/C20H15NO5/c22-11-3-4-12-16(7-11)26-20(23)18-17-13-8-21(10-1-2-10)9-24-14(13)5-6-15(17)25-19(12)18/h3-7,10,22H,1-2,8-9H2/p+1/fC20H16NO5/h21H/q+1
InChI_3D	1S/C20H15NO5/c22-11-3-4-12-16(7-11)26-20(23)18-17-13-8-21(10-1-2-10)9-24-14(13)5-6-15(17)25-19(12)18/h3-7,10,22H,1-2,8-9H2/p+1
AuxInfo	1/1/N:17,18,4,1,3,2,5,16,19,20,13,7,9,11,10,12,6,8,14,15,21,26,22,25,23,24/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s6;s6;s2d6;s3d9;s5d7;s4d5;s7d8;s8;s9;;s17;;s17s18;s16s19s20;d15;s10s14;s12s15;s11s19;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s21;/rC:-1.7412,-.0096,0;-5.232,-1.0097,0;-6.1104,-1.5145,0;-.8779,.4982,0;.0037,-1.0052,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6095,-2.528,0;-5.2333,-3.0343,0;-4.3574,-1.5169,0;-6.1034,-2.53,0;-.8632,-1.5102,0;;-2.6075,-1.5147,0;-1.7343,-3.0342,0;-5.2317,-4.0345,0;-5.6086,-6.6456,0;-4.6233,-6.8161,0;-6.9733,-4.0366,0;-4.9679,-5.8754,0;-6.0975,-4.5388,0;-1.7352,-4.0342,0;-3.4892,-1.0017,0;-.8564,-2.5285,0;-6.9727,-3.0312,0;.8632,.5048,0;-2.176,.2374,0;-5.231,-.5097,0;-6.544,-1.2656,0;-.8818,.9982,0;.4377,-1.2536,0;-4.7395,-3.9465,0;-5.0592,-4.5038,0;-5.778,-7.1161,0;-6.0426,-6.3973,0;-4.1311,-6.7281,0;-4.6218,-7.3161,0;-7.1435,-4.5067,0;-7.4658,-3.9501,0;-4.5356,-5.6242,0;.8605,1.0048,0;-6.4176,-4.9229,0;
Duplicates	CHEMBL5189702_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p7.sdf