CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191774_p0_t1 (2534109)

Formula C₂₈H₂₈N₃O₃

MW 454.55

InChIKey LSXCPWXKRSIIAA-FYZZYCPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

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 1

XLogP3 0

XLogP 5.43

logP 5.4166

PSA 68.97

MR 139.291

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.04459

PM7_Total_Energy_ev -5252.46213

PM7_Electronic_Energy_ev -48219.61177

PM7_Dipole_Debye 30.33976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.576

PM7_LUMO_Energy_ev -3.784

PM7_COSMO_Area_square_ang 461.03

PM7_COSMO_Volue_cubic_ang 542.59

PM7_Electron_Affinity_ev 3.784

PM7_Ionization_Energy_ev 10.576

PM7_Energy_Gap_ev 6.792

PM7_Global_Hardness_ev 3.396

PM7_Global_Softness_ev 0.2944640753828033

PM7_Chemical_Potential_ev -7.18

PM7_Electronigativity_ev 7.18

PM7_Back_Donation_Energy_ev -0.849

PM7_Electrophilicity_ev 7.590164899882215

OPENEYE_Name 20-oxo-10-(4-piperidin-1-ium-1-ylbutyl)-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(n2CCCC[NH+]4CCCCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O

Canonical_SMILES O=C1c2c(C(=O)c3c1c1ccccc1n(=O)c3)c1c(n2CCCC[NH+]2CCCCC2)cccc1

InChI 1/C28H27N3O3/c32-27-21-18-31(34)23-13-5-3-11-20(23)24(21)28(33)26-25(27)19-10-2-4-12-22(19)30(26)17-9-8-16-29-14-6-1-7-15-29/h2-5,10-13,18H,1,6-9,14-17H2/p+1/fC28H28N3O3/h29H/q+1

InChI_3D 1S/C28H27N3O3/c32-27-21-18-31(34)23-13-5-3-11-20(23)24(21)28(33)26-25(27)19-10-2-4-12-22(19)30(26)17-9-8-16-29-14-6-1-7-15-29/h2-5,10-13,18H,1,6-9,14-17H2/p+1

AuxInfo 1/1/N:20,1,2,3,4,21,22,26,25,5,6,7,8,23,24,28,27,15,9,10,19,12,13,16,11,14,17,18,31,29,30,32,33,34/E:(6,7)(14,15)/F:m/E:m/CRV:31.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;s20;s20;s21;s22;;s25;s25;s26;s12s14s27;s13d15;s23s24s28;d17;d18;d30;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/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;-3.963,6.2832,0;-3.616,5.3453,0;-4.9478,6.4573,0;-4.2603,4.5737,0;-5.592,5.6858,0;-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;-5.2516,4.74,0;-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;-3.9637,6.7832,0;-3.4709,6.3717,0;-3.1841,5.5972,0;-3.2933,4.9634,0;-5.3811,6.7067,0;-4.777,6.9273,0;-3.8262,4.3256,0;-4.4283,4.1028,0;-6.0254,5.4364,0;-5.9136,6.0687,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7439,2.9879,0;-4.7439,2.9922,0;-5.7439,4.653,0;

Duplicates CHEMBL5191774_p0_t1;CHEMBL5191774_p7_t0;CHEMBL5191774_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t1.sdf

Formula	C₂₈H₂₈N₃O₃
MW	454.55
InChIKey	LSXCPWXKRSIIAA-FYZZYCPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
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	1
XLogP3	0
XLogP	5.43
logP	5.4166
PSA	68.97
MR	139.291
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.04459
PM7_Total_Energy_ev	-5252.46213
PM7_Electronic_Energy_ev	-48219.61177
PM7_Dipole_Debye	30.33976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.576
PM7_LUMO_Energy_ev	-3.784
PM7_COSMO_Area_square_ang	461.03
PM7_COSMO_Volue_cubic_ang	542.59
PM7_Electron_Affinity_ev	3.784
PM7_Ionization_Energy_ev	10.576
PM7_Energy_Gap_ev	6.792
PM7_Global_Hardness_ev	3.396
PM7_Global_Softness_ev	0.2944640753828033
PM7_Chemical_Potential_ev	-7.18
PM7_Electronigativity_ev	7.18
PM7_Back_Donation_Energy_ev	-0.849
PM7_Electrophilicity_ev	7.590164899882215
OPENEYE_Name	20-oxo-10-(4-piperidin-1-ium-1-ylbutyl)-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(n2CCCC[NH+]4CCCCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O
Canonical_SMILES	O=C1c2c(C(=O)c3c1c1ccccc1n(=O)c3)c1c(n2CCCC[NH+]2CCCCC2)cccc1
InChI	1/C28H27N3O3/c32-27-21-18-31(34)23-13-5-3-11-20(23)24(21)28(33)26-25(27)19-10-2-4-12-22(19)30(26)17-9-8-16-29-14-6-1-7-15-29/h2-5,10-13,18H,1,6-9,14-17H2/p+1/fC28H28N3O3/h29H/q+1
InChI_3D	1S/C28H27N3O3/c32-27-21-18-31(34)23-13-5-3-11-20(23)24(21)28(33)26-25(27)19-10-2-4-12-22(19)30(26)17-9-8-16-29-14-6-1-7-15-29/h2-5,10-13,18H,1,6-9,14-17H2/p+1
AuxInfo	1/1/N:20,1,2,3,4,21,22,26,25,5,6,7,8,23,24,28,27,15,9,10,19,12,13,16,11,14,17,18,31,29,30,32,33,34/E:(6,7)(14,15)/F:m/E:m/CRV:31.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;s20;s20;s21;s22;;s25;s25;s26;s12s14s27;s13d15;s23s24s28;d17;d18;d30;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/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;-3.963,6.2832,0;-3.616,5.3453,0;-4.9478,6.4573,0;-4.2603,4.5737,0;-5.592,5.6858,0;-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;-5.2516,4.74,0;-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;-3.9637,6.7832,0;-3.4709,6.3717,0;-3.1841,5.5972,0;-3.2933,4.9634,0;-5.3811,6.7067,0;-4.777,6.9273,0;-3.8262,4.3256,0;-4.4283,4.1028,0;-6.0254,5.4364,0;-5.9136,6.0687,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7439,2.9879,0;-4.7439,2.9922,0;-5.7439,4.653,0;
Duplicates	CHEMBL5191774_p0_t1;CHEMBL5191774_p7_t0;CHEMBL5191774_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t1.sdf