CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192085_p0_t0 (2534453)

Formula C₂₇H₂₅N₃O₄

MW 455.51

InChIKey WJILCXJNZHCNTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.2389

PSA 86.01

MR 137.944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.49867

PM7_Total_Energy_ev -5390.71886

PM7_Electronic_Energy_ev -49377.77997

PM7_Dipole_Debye 7.92131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -2.073

PM7_COSMO_Area_square_ang 440.88

PM7_COSMO_Volue_cubic_ang 531.58

PM7_Electron_Affinity_ev 2.073

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 6.762

PM7_Global_Hardness_ev 3.381

PM7_Global_Softness_ev 0.29577048210588586

PM7_Chemical_Potential_ev -5.454

PM7_Electronigativity_ev 5.454

PM7_Back_Donation_Energy_ev -0.84525

PM7_Electrophilicity_ev 4.399011535048802

OPENEYE_Name 10-[3-(4-hydroxy-1-piperidyl)propyl]-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(n2CCCN4CCC(CC4)O)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES O[C@@H]1CCN(CC1)CCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O

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

InChI_3D 1S/C27H35N3O4/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/h1,3,6,8,17,19-20,22-23,31,34H,2,4-5,7,9-16H2

AuxInfo 1/0/N:1,2,3,4,25,5,6,7,8,20,21,27,26,22,23,9,24,10,11,12,15,16,14,13,17,18,19,30,28,29,34,32,33,31/E:(10,11)(14,15)/CRV:30.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;s20s21;;s25;s25;s15s17s26;d9s16;s22s23s27;s29;d18;d19;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;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;-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;-4.3831,4.5067,0;-6.118,4.4992,0;-4.3787,3.5015,0;-6.1137,3.494,0;-5.2527,5.0004,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2439,2.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-6.3821,6.3372,0;-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;-4.215,4.9776,0;-3.8902,4.4225,0;-6.6101,4.4107,0;-6.2902,4.9686,0;-3.8868,3.5915,0;-4.2038,3.0331,0;-6.2845,3.0241,0;-6.6063,3.5796,0;-4.9334,5.3852,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9922,0;-6.2127,6.8076,0;

Duplicates CHEMBL5192085_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t0.sdf

Formula	C₂₇H₂₅N₃O₄
MW	455.51
InChIKey	WJILCXJNZHCNTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.2389
PSA	86.01
MR	137.944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.49867
PM7_Total_Energy_ev	-5390.71886
PM7_Electronic_Energy_ev	-49377.77997
PM7_Dipole_Debye	7.92131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-2.073
PM7_COSMO_Area_square_ang	440.88
PM7_COSMO_Volue_cubic_ang	531.58
PM7_Electron_Affinity_ev	2.073
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	6.762
PM7_Global_Hardness_ev	3.381
PM7_Global_Softness_ev	0.29577048210588586
PM7_Chemical_Potential_ev	-5.454
PM7_Electronigativity_ev	5.454
PM7_Back_Donation_Energy_ev	-0.84525
PM7_Electrophilicity_ev	4.399011535048802
OPENEYE_Name	10-[3-(4-hydroxy-1-piperidyl)propyl]-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(n2CCCN4CCC(CC4)O)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	O[C@@H]1CCN(CC1)CCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O
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
InChI_3D	1S/C27H35N3O4/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/h1,3,6,8,17,19-20,22-23,31,34H,2,4-5,7,9-16H2
AuxInfo	1/0/N:1,2,3,4,25,5,6,7,8,20,21,27,26,22,23,9,24,10,11,12,15,16,14,13,17,18,19,30,28,29,34,32,33,31/E:(10,11)(14,15)/CRV:30.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;s20s21;;s25;s25;s15s17s26;d9s16;s22s23s27;s29;d18;d19;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;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;-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;-4.3831,4.5067,0;-6.118,4.4992,0;-4.3787,3.5015,0;-6.1137,3.494,0;-5.2527,5.0004,0;-5.2352,.9901,0;-5.2309,-.0099,0;-5.2396,1.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2439,2.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-6.3821,6.3372,0;-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;-4.215,4.9776,0;-3.8902,4.4225,0;-6.6101,4.4107,0;-6.2902,4.9686,0;-3.8868,3.5915,0;-4.2038,3.0331,0;-6.2845,3.0241,0;-6.6063,3.5796,0;-4.9334,5.3852,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7396,1.9879,0;-4.7396,1.9922,0;-6.2127,6.8076,0;
Duplicates	CHEMBL5192085_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192085_p0_t0.sdf