CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189702_p0 (2531806)

Formula C₂₀H₁₅NO₅

MW 349.34

InChIKey QMPGJVMFJUEQNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.6502

PSA 76.05

MR 100.247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.42532

PM7_Total_Energy_ev -4319.04063

PM7_Electronic_Energy_ev -32464.71508

PM7_Dipole_Debye 4.22623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 338.23

PM7_COSMO_Volue_cubic_ang 381.11

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 3.42016139657444

OPENEYE_Name (5~{R})-5-cyclopropyl-17-hydroxy-7,12,20-trioxa-5-azapentacyclo[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)OCN(C5)C6CC6)c(=O)o2)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2oc2c1c1CN(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

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

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/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;/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;-7.0775,-6.4668,0;-6.4324,-7.2309,0;-6.9733,-4.0366,0;-6.0916,-6.2888,0;-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;-7.5097,-6.7183,0;-7.2503,-5.9976,0;-5.9988,-7.4799,0;-6.7528,-7.6148,0;-7.1435,-4.5067,0;-7.4658,-3.9501,0;-5.5989,-6.3743,0;.8605,1.0048,0;

Duplicates CHEMBL5189702_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p0.sdf

Formula	C₂₀H₁₅NO₅
MW	349.34
InChIKey	QMPGJVMFJUEQNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.6502
PSA	76.05
MR	100.247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.42532
PM7_Total_Energy_ev	-4319.04063
PM7_Electronic_Energy_ev	-32464.71508
PM7_Dipole_Debye	4.22623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	338.23
PM7_COSMO_Volue_cubic_ang	381.11
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	3.42016139657444
OPENEYE_Name	(5~{R})-5-cyclopropyl-17-hydroxy-7,12,20-trioxa-5-azapentacyclo[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)OCN(C5)C6CC6)c(=O)o2)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2oc2c1c1CN(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
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
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/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;/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;-7.0775,-6.4668,0;-6.4324,-7.2309,0;-6.9733,-4.0366,0;-6.0916,-6.2888,0;-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;-7.5097,-6.7183,0;-7.2503,-5.9976,0;-5.9988,-7.4799,0;-6.7528,-7.6148,0;-7.1435,-4.5067,0;-7.4658,-3.9501,0;-5.5989,-6.3743,0;.8605,1.0048,0;
Duplicates	CHEMBL5189702_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189702_p0.sdf