CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185277_p7 (2527045)

Formula C₁₆H₁₈N₃O₅

MW 332.34

InChIKey WHDBJPANQKPNKO-DXOCWGGLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.1824

PSA 95.09

MR 84.6685

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.97441

PM7_Total_Energy_ev -4234.1065

PM7_Electronic_Energy_ev -32279.05042

PM7_Dipole_Debye 13.71557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.926

PM7_LUMO_Energy_ev -5.515

PM7_COSMO_Area_square_ang 315.99

PM7_COSMO_Volue_cubic_ang 359.81

PM7_Electron_Affinity_ev 5.515

PM7_Ionization_Energy_ev 12.926

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -9.2205

PM7_Electronigativity_ev 9.2205

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 11.471814903521793

OPENEYE_Name (2~{S},5~{R},6~{R})-5-hydroxy-13-pyrrolidin-1-ium-1-yl-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=C(C2=O)[NH+]5CCCC5

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)[NH+]1CCCC1

InChI 1/C16H17N3O5/c20-9-5-8(18-3-1-2-4-18)14(22)12-13(9)19-11(17-12)7-23-15-10(21)6-24-16(15)19/h5,10,15-16,21H,1-4,6-7H2/p+1/fC16H18N3O5/h18H/q+1

InChI_3D 1S/C16H17N3O5/c20-9-5-8(18-3-1-2-4-18)14(22)12-13(9)19-11(17-12)7-23-15-10(21)6-24-16(15)19/h5,10,15-16,21H,1-4,6-7H2/p+1/t10-,15-,16+/m1/s1

AuxInfo 1/1/N:9,10,11,12,4,13,8,7,6,15,3,1,2,5,14,16,17,19,18,21,24,20,22,23/E:(1,2)(3,4)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s4;d4s5;s3;;s9;s9;s10;;;s13s14;s14;s1d3;s2s3s16;s7s11s12;d5;d6;s8s14;s13s16;s15;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s24;s19;/rC:-1.0368,4.534,0;-2.0145,4.3239,0;-1.8488,5.9335,0;-1.6507,2.6305,0;-.366,3.7923,0;-2.3214,3.3722,0;-.673,2.8406,0;-2.1599,6.8839,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.113,5.3912,0;-3.806,6.3451,0;-4.806,6.3429,0;-3.4949,5.3947,0;-.9344,5.5287,0;-2.5164,5.1889,0;.5008,1.5426,0;.6117,4.0023,0;-3.2991,3.1622,0;-3.1385,7.0897,0;-4.3027,4.8051,0;-4.6269,8.0837,0;-1.8042,2.1547,0;-1.6649,6.9545,0;-2.1435,7.3836,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.5702,5.5935,0;-5.362,4.9576,0;-4.0104,6.8014,0;-5.2953,6.4458,0;-3.3899,4.9058,0;-5.032,8.3767,0;.835,1.9145,0;

Duplicates CHEMBL5185277_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p7.sdf

Formula	C₁₆H₁₈N₃O₅
MW	332.34
InChIKey	WHDBJPANQKPNKO-DXOCWGGLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.1824
PSA	95.09
MR	84.6685
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.97441
PM7_Total_Energy_ev	-4234.1065
PM7_Electronic_Energy_ev	-32279.05042
PM7_Dipole_Debye	13.71557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.926
PM7_LUMO_Energy_ev	-5.515
PM7_COSMO_Area_square_ang	315.99
PM7_COSMO_Volue_cubic_ang	359.81
PM7_Electron_Affinity_ev	5.515
PM7_Ionization_Energy_ev	12.926
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-9.2205
PM7_Electronigativity_ev	9.2205
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	11.471814903521793
OPENEYE_Name	(2~{S},5~{R},6~{R})-5-hydroxy-13-pyrrolidin-1-ium-1-yl-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=C(C2=O)[NH+]5CCCC5
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)[NH+]1CCCC1
InChI	1/C16H17N3O5/c20-9-5-8(18-3-1-2-4-18)14(22)12-13(9)19-11(17-12)7-23-15-10(21)6-24-16(15)19/h5,10,15-16,21H,1-4,6-7H2/p+1/fC16H18N3O5/h18H/q+1
InChI_3D	1S/C16H17N3O5/c20-9-5-8(18-3-1-2-4-18)14(22)12-13(9)19-11(17-12)7-23-15-10(21)6-24-16(15)19/h5,10,15-16,21H,1-4,6-7H2/p+1/t10-,15-,16+/m1/s1
AuxInfo	1/1/N:9,10,11,12,4,13,8,7,6,15,3,1,2,5,14,16,17,19,18,21,24,20,22,23/E:(1,2)(3,4)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s4;d4s5;s3;;s9;s9;s10;;;s13s14;s14;s1d3;s2s3s16;s7s11s12;d5;d6;s8s14;s13s16;s15;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s24;s19;/rC:-1.0368,4.534,0;-2.0145,4.3239,0;-1.8488,5.9335,0;-1.6507,2.6305,0;-.366,3.7923,0;-2.3214,3.3722,0;-.673,2.8406,0;-2.1599,6.8839,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.113,5.3912,0;-3.806,6.3451,0;-4.806,6.3429,0;-3.4949,5.3947,0;-.9344,5.5287,0;-2.5164,5.1889,0;.5008,1.5426,0;.6117,4.0023,0;-3.2991,3.1622,0;-3.1385,7.0897,0;-4.3027,4.8051,0;-4.6269,8.0837,0;-1.8042,2.1547,0;-1.6649,6.9545,0;-2.1435,7.3836,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.5702,5.5935,0;-5.362,4.9576,0;-4.0104,6.8014,0;-5.2953,6.4458,0;-3.3899,4.9058,0;-5.032,8.3767,0;.835,1.9145,0;
Duplicates	CHEMBL5185277_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p7.sdf