CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187109_p0_t0 (2529002)

Formula C₂₆H₂₃N₃O₄

MW 441.49

InChIKey VPWFFNIPATUDGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.1144

PSA 75.01

MR 133.061

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.35098

PM7_Total_Energy_ev -5240.3776

PM7_Electronic_Energy_ev -46996.07973

PM7_Dipole_Debye 5.78976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -2.119

PM7_COSMO_Area_square_ang 422.88

PM7_COSMO_Volue_cubic_ang 509.73

PM7_Electron_Affinity_ev 2.119

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 6.76

PM7_Global_Hardness_ev 3.38

PM7_Global_Softness_ev 0.2958579881656805

PM7_Chemical_Potential_ev -5.499

PM7_Electronigativity_ev 5.499

PM7_Back_Donation_Energy_ev -0.845

PM7_Electrophilicity_ev 4.473225

OPENEYE_Name 10-(3-morpholinopropyl)-20-oxido-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione

SMILES c1ccc2c(c1)c3c(n2CCCN4CCOCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCCN1CCOCC1

InChI 1/C26H23N3O4/c30-25-19-16-29(32)21-9-4-2-7-18(21)22(19)26(31)24-23(25)17-6-1-3-8-20(17)28(24)11-5-10-27-12-14-33-15-13-27/h1-4,6-9,16H,5,10-15H2

InChI_3D 1S/C26H33N3O4/c30-25-19-16-29(32)21-9-4-2-7-18(21)22(19)26(31)24-23(25)17-6-1-3-8-20(17)28(24)11-5-10-27-12-14-33-15-13-27/h1,3,6,8,18-19,21-22,32H,2,4-5,7,9-16H2

AuxInfo 1/0/N:1,2,3,4,24,5,6,7,8,26,25,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,29,27,28,31,32,30,33/E:(12,13)(14,15)/CRV:29.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;s24;s24;s15s17s25;d9s16;s20s21s26;s28;d18;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.1136,3.4838,0;-4.3786,3.4913,0;-6.118,4.489,0;-4.383,4.4965,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2439,2.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-5.2527,5.0004,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-6.2817,3.0129,0;-6.6065,3.568,0;-3.8865,3.5798,0;-4.2065,3.0219,0;-6.6098,4.399,0;-6.2929,4.9574,0;-4.2122,4.9664,0;-3.8904,4.4109,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9922,0;

Duplicates CHEMBL5187109_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t0.sdf

Formula	C₂₆H₂₃N₃O₄
MW	441.49
InChIKey	VPWFFNIPATUDGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.1144
PSA	75.01
MR	133.061
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.35098
PM7_Total_Energy_ev	-5240.3776
PM7_Electronic_Energy_ev	-46996.07973
PM7_Dipole_Debye	5.78976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-2.119
PM7_COSMO_Area_square_ang	422.88
PM7_COSMO_Volue_cubic_ang	509.73
PM7_Electron_Affinity_ev	2.119
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	6.76
PM7_Global_Hardness_ev	3.38
PM7_Global_Softness_ev	0.2958579881656805
PM7_Chemical_Potential_ev	-5.499
PM7_Electronigativity_ev	5.499
PM7_Back_Donation_Energy_ev	-0.845
PM7_Electrophilicity_ev	4.473225
OPENEYE_Name	10-(3-morpholinopropyl)-20-oxido-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
SMILES	c1ccc2c(c1)c3c(n2CCCN4CCOCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCCN1CCOCC1
InChI	1/C26H23N3O4/c30-25-19-16-29(32)21-9-4-2-7-18(21)22(19)26(31)24-23(25)17-6-1-3-8-20(17)28(24)11-5-10-27-12-14-33-15-13-27/h1-4,6-9,16H,5,10-15H2
InChI_3D	1S/C26H33N3O4/c30-25-19-16-29(32)21-9-4-2-7-18(21)22(19)26(31)24-23(25)17-6-1-3-8-20(17)28(24)11-5-10-27-12-14-33-15-13-27/h1,3,6,8,18-19,21-22,32H,2,4-5,7,9-16H2
AuxInfo	1/0/N:1,2,3,4,24,5,6,7,8,26,25,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,29,27,28,31,32,30,33/E:(12,13)(14,15)/CRV:29.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;s24;s24;s15s17s25;d9s16;s20s21s26;s28;d18;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.1136,3.4838,0;-4.3786,3.4913,0;-6.118,4.489,0;-4.383,4.4965,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2439,2.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-5.2527,5.0004,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-6.2817,3.0129,0;-6.6065,3.568,0;-3.8865,3.5798,0;-4.2065,3.0219,0;-6.6098,4.399,0;-6.2929,4.9574,0;-4.2122,4.9664,0;-3.8904,4.4109,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9922,0;
Duplicates	CHEMBL5187109_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t0.sdf