CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187109_p0_t1 (2529003)

Formula C₂₆H₂₄N₃O₄

MW 442.49

InChIKey VPWFFNIPATUDGS-OGBOYQENNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.8728

PSA 78.2

MR 130.762

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.81265

PM7_Total_Energy_ev -5247.15051

PM7_Electronic_Energy_ev -47141.1534

PM7_Dipole_Debye 21.80296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.812

PM7_LUMO_Energy_ev -4.144

PM7_COSMO_Area_square_ang 429.45

PM7_COSMO_Volue_cubic_ang 507.06

PM7_Electron_Affinity_ev 4.144

PM7_Ionization_Energy_ev 10.812

PM7_Energy_Gap_ev 6.668

PM7_Global_Hardness_ev 3.334

PM7_Global_Softness_ev 0.29994001199760045

PM7_Chemical_Potential_ev -7.478

PM7_Electronigativity_ev 7.478

PM7_Back_Donation_Energy_ev -0.8335

PM7_Electrophilicity_ev 8.386395320935813

OPENEYE_Name 10-(3-morpholin-4-ium-4-ylpropyl)-20-oxo-10,20$l^{5}-diazapentacyclo[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(n2CCC[NH+]4CCOCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O

Canonical_SMILES O=C1c2c(C(=O)c3c1c1ccccc1n(=O)c3)c1c(n2CCC[NH+]2CCOCC2)cccc1

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/p+1/fC26H24N3O4/h27H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:1,2,3,4,24,5,6,7,8,26,25,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,29,27,28,30,31,32,33/E:(12,13)(14,15)/F:m/E:m/CRV:29.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;s24;s24;s12s14s25;s13d15;s20s21s26;d17;d18;d28;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/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;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-4.3498,-2.5309,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-1.731,-3.0362,0;-2.6057,-1.5176,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-2.6067,-2.5309,0;-5.597,4.6769,0;-4.262,3.5688,0;-4.955,5.4504,0;-3.6199,4.3423,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2472,3.7401,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-3.9632,5.287,0;-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;-6.0282,4.4238,0;-5.9208,5.0579,0;-3.8279,3.3207,0;-4.4314,3.0984,0;-5.3898,5.6972,0;-4.7883,5.9218,0;-3.1873,4.5929,0;-3.2973,3.9603,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-5.7391,3.6501,0;

Duplicates CHEMBL5187109_p0_t1;CHEMBL5187109_p7_t0;CHEMBL5187109_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t1.sdf

Formula	C₂₆H₂₄N₃O₄
MW	442.49
InChIKey	VPWFFNIPATUDGS-OGBOYQENNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.8728
PSA	78.2
MR	130.762
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.81265
PM7_Total_Energy_ev	-5247.15051
PM7_Electronic_Energy_ev	-47141.1534
PM7_Dipole_Debye	21.80296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.812
PM7_LUMO_Energy_ev	-4.144
PM7_COSMO_Area_square_ang	429.45
PM7_COSMO_Volue_cubic_ang	507.06
PM7_Electron_Affinity_ev	4.144
PM7_Ionization_Energy_ev	10.812
PM7_Energy_Gap_ev	6.668
PM7_Global_Hardness_ev	3.334
PM7_Global_Softness_ev	0.29994001199760045
PM7_Chemical_Potential_ev	-7.478
PM7_Electronigativity_ev	7.478
PM7_Back_Donation_Energy_ev	-0.8335
PM7_Electrophilicity_ev	8.386395320935813
OPENEYE_Name	10-(3-morpholin-4-ium-4-ylpropyl)-20-oxo-10,20$l^{5}-diazapentacyclo[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(n2CCC[NH+]4CCOCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O
Canonical_SMILES	O=C1c2c(C(=O)c3c1c1ccccc1n(=O)c3)c1c(n2CCC[NH+]2CCOCC2)cccc1
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/p+1/fC26H24N3O4/h27H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:1,2,3,4,24,5,6,7,8,26,25,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,29,27,28,30,31,32,33/E:(12,13)(14,15)/F:m/E:m/CRV:29.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;s24;s24;s12s14s25;s13d15;s20s21s26;d17;d18;d28;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/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;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-4.3498,-2.5309,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-1.731,-3.0362,0;-2.6057,-1.5176,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-2.6067,-2.5309,0;-5.597,4.6769,0;-4.262,3.5688,0;-4.955,5.4504,0;-3.6199,4.3423,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2472,3.7401,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-3.9632,5.287,0;-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;-6.0282,4.4238,0;-5.9208,5.0579,0;-3.8279,3.3207,0;-4.4314,3.0984,0;-5.3898,5.6972,0;-4.7883,5.9218,0;-3.1873,4.5929,0;-3.2973,3.9603,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-5.7391,3.6501,0;
Duplicates	CHEMBL5187109_p0_t1;CHEMBL5187109_p7_t0;CHEMBL5187109_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187109_p0_t1.sdf