CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191774_p0_t0 (2534108)

Formula C₂₈H₂₇N₃O₃

MW 453.54

InChIKey LSXCPWXKRSIIAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 4.6582

PSA 65.78

MR 141.59

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.64468

PM7_Total_Energy_ev -5245.34113

PM7_Electronic_Energy_ev -49996.57497

PM7_Dipole_Debye 7.63341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -2.042

PM7_COSMO_Area_square_ang 439.57

PM7_COSMO_Volue_cubic_ang 547.68

PM7_Electron_Affinity_ev 2.042

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 6.653

PM7_Global_Hardness_ev 3.3265

PM7_Global_Softness_ev 0.3006162633398467

PM7_Chemical_Potential_ev -5.3685

PM7_Electronigativity_ev 5.3685

PM7_Back_Donation_Energy_ev -0.831625

PM7_Electrophilicity_ev 4.331999436344506

OPENEYE_Name 20-oxido-10-[4-(1-piperidyl)butyl]-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(n2CCCCN4CCCCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCCCN1CCCCC1

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

InChI_3D 1S/C28H37N3O3/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/h2,4,10,12,20-21,23-24,34H,1,3,5-9,11,13-18H2

AuxInfo 1/0/N:20,1,2,3,4,21,22,26,25,5,6,7,8,23,24,28,27,9,10,11,12,15,16,14,13,17,18,19,31,29,30,33,34,32/E:(6,7)(14,15)/CRV:31.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;s20;s20;s21;s22;;s25;s25;s26;s15s17s27;d9s16;s23s24s28;s30;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;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;-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;-5.2571,6.0004,0;-4.3874,5.5067,0;-6.1224,5.4992,0;-4.383,4.5015,0;-6.118,4.494,0;-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;-5.2483,3.99,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-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;-5.5798,6.3824,0;-4.9377,6.3852,0;-4.2194,5.9776,0;-3.8946,5.4225,0;-6.6145,5.4107,0;-6.2946,5.9686,0;-3.8912,4.5915,0;-4.2081,4.0331,0;-6.2888,4.024,0;-6.6106,4.5796,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9922,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7439,2.9879,0;-4.744,2.9922,0;

Duplicates CHEMBL5191774_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t0.sdf

Formula	C₂₈H₂₇N₃O₃
MW	453.54
InChIKey	LSXCPWXKRSIIAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	4.6582
PSA	65.78
MR	141.59
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.64468
PM7_Total_Energy_ev	-5245.34113
PM7_Electronic_Energy_ev	-49996.57497
PM7_Dipole_Debye	7.63341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-2.042
PM7_COSMO_Area_square_ang	439.57
PM7_COSMO_Volue_cubic_ang	547.68
PM7_Electron_Affinity_ev	2.042
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	6.653
PM7_Global_Hardness_ev	3.3265
PM7_Global_Softness_ev	0.3006162633398467
PM7_Chemical_Potential_ev	-5.3685
PM7_Electronigativity_ev	5.3685
PM7_Back_Donation_Energy_ev	-0.831625
PM7_Electrophilicity_ev	4.331999436344506
OPENEYE_Name	20-oxido-10-[4-(1-piperidyl)butyl]-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(n2CCCCN4CCCCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCCCN1CCCCC1
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
InChI_3D	1S/C28H37N3O3/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/h2,4,10,12,20-21,23-24,34H,1,3,5-9,11,13-18H2
AuxInfo	1/0/N:20,1,2,3,4,21,22,26,25,5,6,7,8,23,24,28,27,9,10,11,12,15,16,14,13,17,18,19,31,29,30,33,34,32/E:(6,7)(14,15)/CRV:31.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;s20;s20;s21;s22;;s25;s25;s26;s15s17s27;d9s16;s23s24s28;s30;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;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;-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;-5.2571,6.0004,0;-4.3874,5.5067,0;-6.1224,5.4992,0;-4.383,4.5015,0;-6.118,4.494,0;-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;-5.2483,3.99,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-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;-5.5798,6.3824,0;-4.9377,6.3852,0;-4.2194,5.9776,0;-3.8946,5.4225,0;-6.6145,5.4107,0;-6.2946,5.9686,0;-3.8912,4.5915,0;-4.2081,4.0331,0;-6.2888,4.024,0;-6.6106,4.5796,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9922,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7439,2.9879,0;-4.744,2.9922,0;
Duplicates	CHEMBL5191774_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191774_p0_t0.sdf