CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197520_p0_t1 (2540396)

Formula C₂₆H₂₄N₃O₃

MW 426.49

InChIKey HNTLXMYBTDFPOW-PBPLWNQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 2

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 4.44

logP 4.6364

PSA 68.97

MR 129.677

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.75334

PM7_Total_Energy_ev -4952.53542

PM7_Electronic_Energy_ev -45376.34895

PM7_Dipole_Debye 19.85906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.976

PM7_LUMO_Energy_ev -4.399

PM7_COSMO_Area_square_ang 403.23

PM7_COSMO_Volue_cubic_ang 501.07

PM7_Electron_Affinity_ev 4.399

PM7_Ionization_Energy_ev 10.976

PM7_Energy_Gap_ev 6.577

PM7_Global_Hardness_ev 3.2885

PM7_Global_Softness_ev 0.3040900106431504

PM7_Chemical_Potential_ev -7.6875

PM7_Electronigativity_ev 7.6875

PM7_Back_Donation_Energy_ev -0.822125

PM7_Electrophilicity_ev 8.985503459023871

OPENEYE_Name 20-oxo-10-(2-piperidin-1-ium-1-ylethyl)-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+]4CCCCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O

Canonical_SMILES O=C1c2c(cn(=O)c3c2cccc3)C(=O)c2c1n(CC[NH+]1CCCCC1)c1c2cccc1

InChI 1/C26H23N3O3/c30-25-19-16-29(32)21-11-5-3-9-18(21)22(19)26(31)24-23(25)17-8-2-4-10-20(17)28(24)15-14-27-12-6-1-7-13-27/h2-5,8-11,16H,1,6-7,12-15H2/p+1/fC26H24N3O3/h27H/q+1

InChI_3D 1S/C26H23N3O3/c30-25-19-16-29(32)21-11-5-3-9-18(21)22(19)26(31)24-23(25)17-8-2-4-10-20(17)28(24)15-14-27-12-6-1-7-13-27/h2-5,8-11,16H,1,6-7,12-15H2/p+1

AuxInfo 1/1/N:20,1,2,3,4,21,22,5,6,7,8,23,24,26,25,15,9,10,19,12,13,16,11,14,17,18,29,27,28,30,31,32/E:(6,7)(12,13)/F:m/E:m/CRV:29.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;s20;s20;s21;s22;;s25;s12s14s25;s13d15;s23s24s26;d17;d18;d28;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;-3.9543,4.2832,0;-3.6073,3.3453,0;-4.939,4.4574,0;-4.2516,2.5737,0;-5.5833,3.6858,0;-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;-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;-3.955,4.7832,0;-3.4622,4.3717,0;-3.1754,3.5972,0;-3.2846,2.9634,0;-5.3724,4.7067,0;-4.7682,4.9273,0;-3.8175,2.3256,0;-4.4196,2.1028,0;-6.0167,3.4365,0;-5.9049,4.0687,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;-5.7352,2.653,0;

Duplicates CHEMBL5197520_p0_t1;CHEMBL5197520_p7_t0;CHEMBL5197520_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t1.sdf

Formula	C₂₆H₂₄N₃O₃
MW	426.49
InChIKey	HNTLXMYBTDFPOW-PBPLWNQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	2
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	4.44
logP	4.6364
PSA	68.97
MR	129.677
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.75334
PM7_Total_Energy_ev	-4952.53542
PM7_Electronic_Energy_ev	-45376.34895
PM7_Dipole_Debye	19.85906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.976
PM7_LUMO_Energy_ev	-4.399
PM7_COSMO_Area_square_ang	403.23
PM7_COSMO_Volue_cubic_ang	501.07
PM7_Electron_Affinity_ev	4.399
PM7_Ionization_Energy_ev	10.976
PM7_Energy_Gap_ev	6.577
PM7_Global_Hardness_ev	3.2885
PM7_Global_Softness_ev	0.3040900106431504
PM7_Chemical_Potential_ev	-7.6875
PM7_Electronigativity_ev	7.6875
PM7_Back_Donation_Energy_ev	-0.822125
PM7_Electrophilicity_ev	8.985503459023871
OPENEYE_Name	20-oxo-10-(2-piperidin-1-ium-1-ylethyl)-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+]4CCCCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O
Canonical_SMILES	O=C1c2c(cn(=O)c3c2cccc3)C(=O)c2c1n(CC[NH+]1CCCCC1)c1c2cccc1
InChI	1/C26H23N3O3/c30-25-19-16-29(32)21-11-5-3-9-18(21)22(19)26(31)24-23(25)17-8-2-4-10-20(17)28(24)15-14-27-12-6-1-7-13-27/h2-5,8-11,16H,1,6-7,12-15H2/p+1/fC26H24N3O3/h27H/q+1
InChI_3D	1S/C26H23N3O3/c30-25-19-16-29(32)21-11-5-3-9-18(21)22(19)26(31)24-23(25)17-8-2-4-10-20(17)28(24)15-14-27-12-6-1-7-13-27/h2-5,8-11,16H,1,6-7,12-15H2/p+1
AuxInfo	1/1/N:20,1,2,3,4,21,22,5,6,7,8,23,24,26,25,15,9,10,19,12,13,16,11,14,17,18,29,27,28,30,31,32/E:(6,7)(12,13)/F:m/E:m/CRV:29.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;s20;s20;s21;s22;;s25;s12s14s25;s13d15;s23s24s26;d17;d18;d28;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;-3.9543,4.2832,0;-3.6073,3.3453,0;-4.939,4.4574,0;-4.2516,2.5737,0;-5.5833,3.6858,0;-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;-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;-3.955,4.7832,0;-3.4622,4.3717,0;-3.1754,3.5972,0;-3.2846,2.9634,0;-5.3724,4.7067,0;-4.7682,4.9273,0;-3.8175,2.3256,0;-4.4196,2.1028,0;-6.0167,3.4365,0;-5.9049,4.0687,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;-5.7352,2.653,0;
Duplicates	CHEMBL5197520_p0_t1;CHEMBL5197520_p7_t0;CHEMBL5197520_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t1.sdf