CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196831_p0_t1 (2539671)

Formula C₂₅H₂₂N₃O₄

MW 428.47

InChIKey ASZDXEWUCKJDCI-AGQUTDCENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 2

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 2.7

logP 3.4827

PSA 78.2

MR 125.955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.84342

PM7_Total_Energy_ev -5097.3545

PM7_Electronic_Energy_ev -46130.94644

PM7_Dipole_Debye 15.02237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.352

PM7_LUMO_Energy_ev -4.79

PM7_COSMO_Area_square_ang 398.79

PM7_COSMO_Volue_cubic_ang 489.2

PM7_Electron_Affinity_ev 4.79

PM7_Ionization_Energy_ev 11.352

PM7_Energy_Gap_ev 6.562

PM7_Global_Hardness_ev 3.281

PM7_Global_Softness_ev 0.3047851264858275

PM7_Chemical_Potential_ev -8.071

PM7_Electronigativity_ev 8.071

PM7_Back_Donation_Energy_ev -0.82025

PM7_Electrophilicity_ev 9.927010210301738

OPENEYE_Name 10-(2-morpholin-4-ium-4-ylethyl)-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(n2CC[NH+]4CCOCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O

Canonical_SMILES O=C1c2c(cn(=O)c3c2cccc3)C(=O)c2c1n(CC[NH+]1CCOCC1)c1c2cccc1

InChI 1/C25H21N3O4/c29-24-18-15-28(31)20-8-4-2-6-17(20)21(18)25(30)23-22(24)16-5-1-3-7-19(16)27(23)10-9-26-11-13-32-14-12-26/h1-8,15H,9-14H2/p+1/fC25H22N3O4/h26H/q+1

InChI_3D 1S/C25H21N3O4/c29-24-18-15-28(31)20-8-4-2-6-17(20)21(18)25(30)23-22(24)16-5-1-3-7-19(16)27(23)10-9-26-11-13-32-14-12-26/h1-8,15H,9-14H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,25,24,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,28,26,27,29,30,31,32/E:(11,12)(13,14)/F:m/E:m/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;s24;s12s14s24;s13d15;s20s21s25;d17;d18;d27;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/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;-5.5926,3.6769,0;-4.2576,2.5688,0;-4.9506,4.4504,0;-3.6156,3.3423,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2429,2.7401,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-3.9588,4.287,0;-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;-6.0238,3.4238,0;-5.9164,4.0579,0;-3.8235,2.3207,0;-4.427,2.0984,0;-5.3854,4.6972,0;-4.7839,4.9218,0;-3.1829,3.5929,0;-3.2929,2.9603,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;-5.7347,2.6501,0;

Duplicates CHEMBL5196831_p0_t1;CHEMBL5196831_p7_t0;CHEMBL5196831_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t1.sdf

Formula	C₂₅H₂₂N₃O₄
MW	428.47
InChIKey	ASZDXEWUCKJDCI-AGQUTDCENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	2
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	2.7
logP	3.4827
PSA	78.2
MR	125.955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.84342
PM7_Total_Energy_ev	-5097.3545
PM7_Electronic_Energy_ev	-46130.94644
PM7_Dipole_Debye	15.02237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.352
PM7_LUMO_Energy_ev	-4.79
PM7_COSMO_Area_square_ang	398.79
PM7_COSMO_Volue_cubic_ang	489.2
PM7_Electron_Affinity_ev	4.79
PM7_Ionization_Energy_ev	11.352
PM7_Energy_Gap_ev	6.562
PM7_Global_Hardness_ev	3.281
PM7_Global_Softness_ev	0.3047851264858275
PM7_Chemical_Potential_ev	-8.071
PM7_Electronigativity_ev	8.071
PM7_Back_Donation_Energy_ev	-0.82025
PM7_Electrophilicity_ev	9.927010210301738
OPENEYE_Name	10-(2-morpholin-4-ium-4-ylethyl)-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(n2CC[NH+]4CCOCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O
Canonical_SMILES	O=C1c2c(cn(=O)c3c2cccc3)C(=O)c2c1n(CC[NH+]1CCOCC1)c1c2cccc1
InChI	1/C25H21N3O4/c29-24-18-15-28(31)20-8-4-2-6-17(20)21(18)25(30)23-22(24)16-5-1-3-7-19(16)27(23)10-9-26-11-13-32-14-12-26/h1-8,15H,9-14H2/p+1/fC25H22N3O4/h26H/q+1
InChI_3D	1S/C25H21N3O4/c29-24-18-15-28(31)20-8-4-2-6-17(20)21(18)25(30)23-22(24)16-5-1-3-7-19(16)27(23)10-9-26-11-13-32-14-12-26/h1-8,15H,9-14H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,25,24,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,28,26,27,29,30,31,32/E:(11,12)(13,14)/F:m/E:m/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;s24;s12s14s24;s13d15;s20s21s25;d17;d18;d27;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/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;-5.5926,3.6769,0;-4.2576,2.5688,0;-4.9506,4.4504,0;-3.6156,3.3423,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2429,2.7401,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-3.9588,4.287,0;-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;-6.0238,3.4238,0;-5.9164,4.0579,0;-3.8235,2.3207,0;-4.427,2.0984,0;-5.3854,4.6972,0;-4.7839,4.9218,0;-3.1829,3.5929,0;-3.2929,2.9603,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;-5.7347,2.6501,0;
Duplicates	CHEMBL5196831_p0_t1;CHEMBL5196831_p7_t0;CHEMBL5196831_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t1.sdf