CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187731_p0 (2529663)

Formula C₁₈H₂₃N₃O₅

MW 361.4

InChIKey AHEMYNJECUKPRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.0565

PSA 93.89

MR 91.5188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.38158

PM7_Total_Energy_ev -4554.25406

PM7_Electronic_Energy_ev -36913.79878

PM7_Dipole_Debye 7.55376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 368.3

PM7_COSMO_Volue_cubic_ang 419.46

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 3.461152261484099

OPENEYE_Name (2~{S},5~{R},6~{R})-14-(dipropylamino)-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione

SMILES c12c(n3c(n1)COC4C3OCC4O)C(=O)C(=CC2=O)N(CCC)CCC

Canonical_SMILES CCCN(C1=CC(=O)c2c(C1=O)n1c(n2)CO[C@H]2[C@@H]1OC[C@H]2O)CCC

InChI 1/C18H23N3O5/c1-3-5-20(6-4-2)10-7-11(22)14-15(16(10)24)21-13(19-14)9-25-17-12(23)8-26-18(17)21/h7,12,17-18,23H,3-6,8-9H2,1-2H3

InChI_3D 1S/C18H23N3O5/c1-3-5-20(6-4-2)10-7-11(22)14-15(16(10)24)21-13(19-14)9-25-17-12(23)8-26-18(17)21/h7,12,17-18,23H,3-6,8-9H2,1-2H3/t12-,17-,18+/m1/s1

AuxInfo 1/0/N:13,14,15,16,17,18,4,9,8,7,5,11,3,1,2,6,10,12,19,21,20,22,26,23,24,25/E:(1,2)(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s2;d4s6;s3;;;s9s10;s10;;;s13;s14;s15;s16;s1d3;s2s3s12;s7s17s18;d5;d6;s8s10;s9s12;s11;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s26;/rC:;-.309,-.9511,0;1.309,-.9511,0;-1.6473,.5352,0;-.6691,.7431,0;-1.2872,-1.159,0;-1.9563,-.4158,0;2.2226,-1.3578,0;.4354,-4.1425,0;1.5181,-2.9401,0;1.4135,-3.9346,0;.6045,-2.5334,0;-3.8615,-3.4769,0;-4.9418,1.6057,0;-3.5525,-2.5258,0;-4.2727,.8626,0;-3.2435,-1.5748,0;-3.6036,.1194,0;1,0,0;.5,-1.5388,0;-2.9344,-.6237,0;-.3601,1.6942,0;-1.5962,-2.11,0;2.3271,-2.3523,0;-.0646,-3.2765,0;3.1635,-3.9346,0;-1.9818,.9068,0;2.3435,-.8726,0;2.7213,-1.3927,0;.5899,-4.6181,0;-.0214,-4.3459,0;1.9511,-3.1901,0;1.4658,-4.4319,0;.129,-2.3789,0;-3.386,-3.6314,0;-4.337,-3.3224,0;-4.016,-3.9524,0;-4.5703,1.9403,0;-5.3134,1.2711,0;-5.2764,1.9773,0;-4.028,-2.3713,0;-3.0769,-2.6804,0;-3.9011,1.1971,0;-4.6443,.528,0;-3.719,-1.4203,0;-2.7679,-1.7293,0;-3.232,.454,0;-3.9751,-.2152,0;3.4135,-4.3676,0;

Duplicates CHEMBL5187731_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p0.sdf

Formula	C₁₈H₂₃N₃O₅
MW	361.4
InChIKey	AHEMYNJECUKPRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.0565
PSA	93.89
MR	91.5188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.38158
PM7_Total_Energy_ev	-4554.25406
PM7_Electronic_Energy_ev	-36913.79878
PM7_Dipole_Debye	7.55376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	368.3
PM7_COSMO_Volue_cubic_ang	419.46
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	3.461152261484099
OPENEYE_Name	(2~{S},5~{R},6~{R})-14-(dipropylamino)-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione
SMILES	c12c(n3c(n1)COC4C3OCC4O)C(=O)C(=CC2=O)N(CCC)CCC
Canonical_SMILES	CCCN(C1=CC(=O)c2c(C1=O)n1c(n2)CO[C@H]2[C@@H]1OC[C@H]2O)CCC
InChI	1/C18H23N3O5/c1-3-5-20(6-4-2)10-7-11(22)14-15(16(10)24)21-13(19-14)9-25-17-12(23)8-26-18(17)21/h7,12,17-18,23H,3-6,8-9H2,1-2H3
InChI_3D	1S/C18H23N3O5/c1-3-5-20(6-4-2)10-7-11(22)14-15(16(10)24)21-13(19-14)9-25-17-12(23)8-26-18(17)21/h7,12,17-18,23H,3-6,8-9H2,1-2H3/t12-,17-,18+/m1/s1
AuxInfo	1/0/N:13,14,15,16,17,18,4,9,8,7,5,11,3,1,2,6,10,12,19,21,20,22,26,23,24,25/E:(1,2)(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s2;d4s6;s3;;;s9s10;s10;;;s13;s14;s15;s16;s1d3;s2s3s12;s7s17s18;d5;d6;s8s10;s9s12;s11;s4;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s26;/rC:;-.309,-.9511,0;1.309,-.9511,0;-1.6473,.5352,0;-.6691,.7431,0;-1.2872,-1.159,0;-1.9563,-.4158,0;2.2226,-1.3578,0;.4354,-4.1425,0;1.5181,-2.9401,0;1.4135,-3.9346,0;.6045,-2.5334,0;-3.8615,-3.4769,0;-4.9418,1.6057,0;-3.5525,-2.5258,0;-4.2727,.8626,0;-3.2435,-1.5748,0;-3.6036,.1194,0;1,0,0;.5,-1.5388,0;-2.9344,-.6237,0;-.3601,1.6942,0;-1.5962,-2.11,0;2.3271,-2.3523,0;-.0646,-3.2765,0;3.1635,-3.9346,0;-1.9818,.9068,0;2.3435,-.8726,0;2.7213,-1.3927,0;.5899,-4.6181,0;-.0214,-4.3459,0;1.9511,-3.1901,0;1.4658,-4.4319,0;.129,-2.3789,0;-3.386,-3.6314,0;-4.337,-3.3224,0;-4.016,-3.9524,0;-4.5703,1.9403,0;-5.3134,1.2711,0;-5.2764,1.9773,0;-4.028,-2.3713,0;-3.0769,-2.6804,0;-3.9011,1.1971,0;-4.6443,.528,0;-3.719,-1.4203,0;-2.7679,-1.7293,0;-3.232,.454,0;-3.9751,-.2152,0;3.4135,-4.3676,0;
Duplicates	CHEMBL5187731_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187731_p0.sdf