CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191476_p0_t1 (2533808)

Formula C₂₅H₂₄N₃O₃

MW 414.48

InChIKey FYIRCWJIARCZET-SGDCJBQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 2.9231

PSA 68.97

MR 123.364

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.40303

PM7_Total_Energy_ev -4829.32654

PM7_Electronic_Energy_ev -42131.61315

PM7_Dipole_Debye 32.77753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.612

PM7_LUMO_Energy_ev -4.199

PM7_COSMO_Area_square_ang 424.41

PM7_COSMO_Volue_cubic_ang 493

PM7_Electron_Affinity_ev 4.199

PM7_Ionization_Energy_ev 10.612

PM7_Energy_Gap_ev 6.413

PM7_Global_Hardness_ev 3.2065

PM7_Global_Softness_ev 0.3118665211289568

PM7_Chemical_Potential_ev -7.4055

PM7_Electronigativity_ev 7.4055

PM7_Back_Donation_Energy_ev -0.801625

PM7_Electrophilicity_ev 8.551603032901918

OPENEYE_Name dimethyl-[4-(2,12,20-trioxo-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-nonaen-10-yl)butyl]ammonium

SMILES c1ccc2c(c1)c3c(n2CCCC[NH+](C)C)C(=O)c4c5ccccc5n(=O)cc4C3=O

Canonical_SMILES C[NH+](CCCCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2)C

InChI 1/C25H23N3O3/c1-26(2)13-7-8-14-27-19-11-5-3-9-16(19)22-23(27)25(30)21-17-10-4-6-12-20(17)28(31)15-18(21)24(22)29/h3-6,9-12,15H,7-8,13-14H2,1-2H3/p+1/fC25H24N3O3/h26H/q+1

InChI_3D 1S/C25H23N3O3/c1-26(2)13-7-8-14-27-19-11-5-3-9-16(19)22-23(27)25(30)21-17-10-4-6-12-20(17)28(31)15-18(21)24(22)29/h3-6,9-12,15H,7-8,13-14H2,1-2H3/p+1

AuxInfo 1/1/N:20,21,1,2,3,4,23,22,5,6,7,8,25,24,15,9,10,19,12,13,16,11,14,17,18,28,26,27,29,30,31/E:(1,2)/F:m/E:m/CRV:28.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;;s22;s22;s23;s12s14s24;s13d15;s20s21s25;d17;d18;d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s20;s21;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;-4.2483,3.9944,0;-5.2527,4.99,0;-5.2352,.9901,0;-5.2396,1.9901,0;-5.2309,-.0099,0;-5.2439,2.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2483,3.9901,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-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;-4.2505,4.4944,0;-4.2461,3.4944,0;-3.7483,3.9966,0;-4.7527,4.9922,0;-5.7527,4.9879,0;-5.2548,5.49,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7396,1.9923,0;-5.7396,1.9879,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-4.7439,2.9922,0;-5.7439,2.9879,0;-5.7483,3.9879,0;

Duplicates CHEMBL5191476_p0_t1;CHEMBL5191476_p7_t0;CHEMBL5191476_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t1.sdf

Formula	C₂₅H₂₄N₃O₃
MW	414.48
InChIKey	FYIRCWJIARCZET-SGDCJBQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	2.9231
PSA	68.97
MR	123.364
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.40303
PM7_Total_Energy_ev	-4829.32654
PM7_Electronic_Energy_ev	-42131.61315
PM7_Dipole_Debye	32.77753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.612
PM7_LUMO_Energy_ev	-4.199
PM7_COSMO_Area_square_ang	424.41
PM7_COSMO_Volue_cubic_ang	493
PM7_Electron_Affinity_ev	4.199
PM7_Ionization_Energy_ev	10.612
PM7_Energy_Gap_ev	6.413
PM7_Global_Hardness_ev	3.2065
PM7_Global_Softness_ev	0.3118665211289568
PM7_Chemical_Potential_ev	-7.4055
PM7_Electronigativity_ev	7.4055
PM7_Back_Donation_Energy_ev	-0.801625
PM7_Electrophilicity_ev	8.551603032901918
OPENEYE_Name	dimethyl-[4-(2,12,20-trioxo-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-nonaen-10-yl)butyl]ammonium
SMILES	c1ccc2c(c1)c3c(n2CCCC[NH+](C)C)C(=O)c4c5ccccc5n(=O)cc4C3=O
Canonical_SMILES	C[NH+](CCCCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2)C
InChI	1/C25H23N3O3/c1-26(2)13-7-8-14-27-19-11-5-3-9-16(19)22-23(27)25(30)21-17-10-4-6-12-20(17)28(31)15-18(21)24(22)29/h3-6,9-12,15H,7-8,13-14H2,1-2H3/p+1/fC25H24N3O3/h26H/q+1
InChI_3D	1S/C25H23N3O3/c1-26(2)13-7-8-14-27-19-11-5-3-9-16(19)22-23(27)25(30)21-17-10-4-6-12-20(17)28(31)15-18(21)24(22)29/h3-6,9-12,15H,7-8,13-14H2,1-2H3/p+1
AuxInfo	1/1/N:20,21,1,2,3,4,23,22,5,6,7,8,25,24,15,9,10,19,12,13,16,11,14,17,18,28,26,27,29,30,31/E:(1,2)/F:m/E:m/CRV:28.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;;s22;s22;s23;s12s14s24;s13d15;s20s21s25;d17;d18;d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s20;s21;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;-4.2483,3.9944,0;-5.2527,4.99,0;-5.2352,.9901,0;-5.2396,1.9901,0;-5.2309,-.0099,0;-5.2439,2.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2483,3.9901,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-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;-4.2505,4.4944,0;-4.2461,3.4944,0;-3.7483,3.9966,0;-4.7527,4.9922,0;-5.7527,4.9879,0;-5.2548,5.49,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7396,1.9923,0;-5.7396,1.9879,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-4.7439,2.9922,0;-5.7439,2.9879,0;-5.7483,3.9879,0;
Duplicates	CHEMBL5191476_p0_t1;CHEMBL5191476_p7_t0;CHEMBL5191476_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191476_p0_t1.sdf