CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192085_p0_t1 (2534454)

Formula C₂₇H₂₆N₃O₄

MW 456.52

InChIKey WJILCXJNZHCNTB-QHUGBSECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.9973

PSA 89.2

MR 135.646

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.78687

PM7_Total_Energy_ev -5397.66045

PM7_Electronic_Energy_ev -49444.00935

PM7_Dipole_Debye 22.79066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.785

PM7_LUMO_Energy_ev -4.082

PM7_COSMO_Area_square_ang 447.06

PM7_COSMO_Volue_cubic_ang 528.86

PM7_Electron_Affinity_ev 4.082

PM7_Ionization_Energy_ev 10.785

PM7_Energy_Gap_ev 6.703

PM7_Global_Hardness_ev 3.3515

PM7_Global_Softness_ev 0.2983738624496494

PM7_Chemical_Potential_ev -7.4335

PM7_Electronigativity_ev 7.4335

PM7_Back_Donation_Energy_ev -0.837875

PM7_Electrophilicity_ev 8.243610659406237

OPENEYE_Name 10-[3-(4-hydroxypiperidin-1-ium-1-yl)propyl]-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(n2CCC[NH+]4CCC(CC4)O)C(=O)c5c6ccccc6n(=O)cc5C3=O

Canonical_SMILES O[C@@H]1CC[N@H+](CC1)CCCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2

InChI 1/C27H25N3O4/c31-17-10-14-28(15-11-17)12-5-13-29-21-8-3-1-6-18(21)24-25(29)27(33)23-19-7-2-4-9-22(19)30(34)16-20(23)26(24)32/h1-4,6-9,16-17,31H,5,10-15H2/p+1/fC27H26N3O4/h28H/q+1

InChI_3D 1S/C27H25N3O4/c31-17-10-14-28(15-11-17)12-5-13-29-21-8-3-1-6-18(21)24-25(29)27(33)23-19-7-2-4-9-22(19)30(34)16-20(23)26(24)32/h1-4,6-9,16-17,31H,5,10-15H2/p+1

AuxInfo 1/1/N:1,2,3,4,25,5,6,7,8,20,21,27,26,22,23,15,24,9,10,19,12,13,16,11,14,17,18,30,28,29,34,31,32,33/E:(10,11)(14,15)/F:m/E:m/CRV:30.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;s20s21;;s25;s25;s12s14s26;s13d15;s22s23s27;d17;d18;d29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s30;s34;/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;-3.6116,4.3453,0;-4.9434,5.4574,0;-4.2559,3.5737,0;-5.5877,4.6858,0;-3.9586,5.2832,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2472,3.7401,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-3.9611,7.0332,0;-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;-3.1797,4.5972,0;-3.289,3.9634,0;-5.3768,5.7067,0;-4.7726,5.9273,0;-3.8218,3.3256,0;-4.424,3.1028,0;-6.0211,4.4364,0;-5.9092,5.0687,0;-3.4665,5.3717,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-5.7396,3.653,0;-3.5285,7.2838,0;

Duplicates CHEMBL5192085_p0_t1;CHEMBL5192085_p7_t0;CHEMBL5192085_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t1.sdf

Formula	C₂₇H₂₆N₃O₄
MW	456.52
InChIKey	WJILCXJNZHCNTB-QHUGBSECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.9973
PSA	89.2
MR	135.646
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.78687
PM7_Total_Energy_ev	-5397.66045
PM7_Electronic_Energy_ev	-49444.00935
PM7_Dipole_Debye	22.79066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.785
PM7_LUMO_Energy_ev	-4.082
PM7_COSMO_Area_square_ang	447.06
PM7_COSMO_Volue_cubic_ang	528.86
PM7_Electron_Affinity_ev	4.082
PM7_Ionization_Energy_ev	10.785
PM7_Energy_Gap_ev	6.703
PM7_Global_Hardness_ev	3.3515
PM7_Global_Softness_ev	0.2983738624496494
PM7_Chemical_Potential_ev	-7.4335
PM7_Electronigativity_ev	7.4335
PM7_Back_Donation_Energy_ev	-0.837875
PM7_Electrophilicity_ev	8.243610659406237
OPENEYE_Name	10-[3-(4-hydroxypiperidin-1-ium-1-yl)propyl]-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(n2CCC[NH+]4CCC(CC4)O)C(=O)c5c6ccccc6n(=O)cc5C3=O
Canonical_SMILES	O[C@@H]1CC[N@H+](CC1)CCCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2
InChI	1/C27H25N3O4/c31-17-10-14-28(15-11-17)12-5-13-29-21-8-3-1-6-18(21)24-25(29)27(33)23-19-7-2-4-9-22(19)30(34)16-20(23)26(24)32/h1-4,6-9,16-17,31H,5,10-15H2/p+1/fC27H26N3O4/h28H/q+1
InChI_3D	1S/C27H25N3O4/c31-17-10-14-28(15-11-17)12-5-13-29-21-8-3-1-6-18(21)24-25(29)27(33)23-19-7-2-4-9-22(19)30(34)16-20(23)26(24)32/h1-4,6-9,16-17,31H,5,10-15H2/p+1
AuxInfo	1/1/N:1,2,3,4,25,5,6,7,8,20,21,27,26,22,23,15,24,9,10,19,12,13,16,11,14,17,18,30,28,29,34,31,32,33/E:(10,11)(14,15)/F:m/E:m/CRV:30.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;s20s21;;s25;s25;s12s14s26;s13d15;s22s23s27;d17;d18;d29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s30;s34;/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;-3.6116,4.3453,0;-4.9434,5.4574,0;-4.2559,3.5737,0;-5.5877,4.6858,0;-3.9586,5.2832,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2472,3.7401,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-3.9611,7.0332,0;-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;-3.1797,4.5972,0;-3.289,3.9634,0;-5.3768,5.7067,0;-4.7726,5.9273,0;-3.8218,3.3256,0;-4.424,3.1028,0;-6.0211,4.4364,0;-5.9092,5.0687,0;-3.4665,5.3717,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-5.7396,3.653,0;-3.5285,7.2838,0;
Duplicates	CHEMBL5192085_p0_t1;CHEMBL5192085_p7_t0;CHEMBL5192085_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t1.sdf