CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196831_p0_t0 (2539670)

Formula C₂₅H₂₁N₃O₄

MW 427.46

InChIKey ASZDXEWUCKJDCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 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 2.43

logP 2.7243

PSA 75.01

MR 128.254

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.55217

PM7_Total_Energy_ev -5090.33116

PM7_Electronic_Energy_ev -44079.72804

PM7_Dipole_Debye 4.50878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -2.143

PM7_COSMO_Area_square_ang 411.03

PM7_COSMO_Volue_cubic_ang 484.96

PM7_Electron_Affinity_ev 2.143

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 6.753

PM7_Global_Hardness_ev 3.3765

PM7_Global_Softness_ev 0.2961646675551607

PM7_Chemical_Potential_ev -5.5195

PM7_Electronigativity_ev 5.5195

PM7_Back_Donation_Energy_ev -0.844125

PM7_Electrophilicity_ev 4.511310565674515

OPENEYE_Name 10-(2-morpholinoethyl)-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(n2CCN4CCOCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCN1CCOCC1

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

InChI_3D 1S/C25H31N3O4/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/h1,3,5,7,17-18,20-21,31H,2,4,6,8-15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,25,24,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,28,26,27,30,31,29,32/E:(11,12)(13,14)/CRV:28.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;s24;s15s17s24;d9s16;s20s21s25;s27;d18;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;-6.1092,2.4838,0;-4.3743,2.4913,0;-6.1136,3.489,0;-4.3786,3.4965,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2396,1.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-5.2484,4.0004,0;-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;-6.2773,2.0129,0;-6.6021,2.568,0;-3.8822,2.5798,0;-4.2021,2.0219,0;-6.6055,3.399,0;-6.2885,3.9574,0;-4.2078,3.9665,0;-3.886,3.4109,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;

Duplicates CHEMBL5196831_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t0.sdf

Formula	C₂₅H₂₁N₃O₄
MW	427.46
InChIKey	ASZDXEWUCKJDCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	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	2.43
logP	2.7243
PSA	75.01
MR	128.254
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.55217
PM7_Total_Energy_ev	-5090.33116
PM7_Electronic_Energy_ev	-44079.72804
PM7_Dipole_Debye	4.50878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-2.143
PM7_COSMO_Area_square_ang	411.03
PM7_COSMO_Volue_cubic_ang	484.96
PM7_Electron_Affinity_ev	2.143
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	6.753
PM7_Global_Hardness_ev	3.3765
PM7_Global_Softness_ev	0.2961646675551607
PM7_Chemical_Potential_ev	-5.5195
PM7_Electronigativity_ev	5.5195
PM7_Back_Donation_Energy_ev	-0.844125
PM7_Electrophilicity_ev	4.511310565674515
OPENEYE_Name	10-(2-morpholinoethyl)-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(n2CCN4CCOCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCN1CCOCC1
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
InChI_3D	1S/C25H31N3O4/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/h1,3,5,7,17-18,20-21,31H,2,4,6,8-15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,25,24,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,28,26,27,30,31,29,32/E:(11,12)(13,14)/CRV:28.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;s24;s15s17s24;d9s16;s20s21s25;s27;d18;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;-6.1092,2.4838,0;-4.3743,2.4913,0;-6.1136,3.489,0;-4.3786,3.4965,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2396,1.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-5.2484,4.0004,0;-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;-6.2773,2.0129,0;-6.6021,2.568,0;-3.8822,2.5798,0;-4.2021,2.0219,0;-6.6055,3.399,0;-6.2885,3.9574,0;-4.2078,3.9665,0;-3.886,3.4109,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;
Duplicates	CHEMBL5196831_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196831_p0_t0.sdf