CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188446_p0_t0 (2530425)

Formula C₁₆H₂₁N₃O₃

MW 303.36

InChIKey JHKYPIHNCKVSBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.8819

PSA 82

MR 91.3737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.72957

PM7_Total_Energy_ev -3690.67245

PM7_Electronic_Energy_ev -27334.11541

PM7_Dipole_Debye 4.85068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -1.591

PM7_COSMO_Area_square_ang 315.39

PM7_COSMO_Volue_cubic_ang 365.03

PM7_Electron_Affinity_ev 1.591

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -5.473

PM7_Electronigativity_ev 5.473

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 3.8580279495105616

OPENEYE_Name 3,9-diazaspiro[5.5]undecan-3-yl-(4-nitrophenyl)methanone

SMILES c1cc(ccc1C(=O)N2CCC3(CCNCC3)CC2)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(cc1)[N](=O)O)N1CCC2(CC1)CCNCC2

InChI 1/C16H21N3O3/c20-15(13-1-3-14(4-2-13)19(21)22)18-11-7-16(8-12-18)5-9-17-10-6-16/h1-4,17H,5-12H2

InChI_3D 1S/C16H22N3O3/c20-15(13-1-3-14(4-2-13)19(21)22)18-11-7-16(8-12-18)5-9-17-10-6-16/h1-4,17H,5-12H2,(H,21,22)

AuxInfo 1/0/N:1,2,3,4,8,9,10,11,12,13,14,15,5,6,7,16,17,18,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22)/CRV:19.5/rA:43nCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s12s13;s7s14s15;s6;s19;d7;d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:-6.9077,1.5146,0;-5.4064,2.3842,0;-7.4115,2.3845,0;-5.9102,3.2541,0;-5.9077,1.5189,0;-6.9153,3.2586,0;-5.0306,.0046,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;-4.0306,.006,0;-7.4165,4.1239,0;-8.4165,4.1225,0;-5.5294,-.8621,0;-6.9178,4.9906,0;-7.1565,1.0809,0;-4.9064,2.3842,0;-7.9115,2.3823,0;-5.6595,3.6867,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.5,-.0023,0;

Duplicates CHEMBL5188446_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t0.sdf

Formula	C₁₆H₂₁N₃O₃
MW	303.36
InChIKey	JHKYPIHNCKVSBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.8819
PSA	82
MR	91.3737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.72957
PM7_Total_Energy_ev	-3690.67245
PM7_Electronic_Energy_ev	-27334.11541
PM7_Dipole_Debye	4.85068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-1.591
PM7_COSMO_Area_square_ang	315.39
PM7_COSMO_Volue_cubic_ang	365.03
PM7_Electron_Affinity_ev	1.591
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-5.473
PM7_Electronigativity_ev	5.473
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	3.8580279495105616
OPENEYE_Name	3,9-diazaspiro[5.5]undecan-3-yl-(4-nitrophenyl)methanone
SMILES	c1cc(ccc1C(=O)N2CCC3(CCNCC3)CC2)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(cc1)[N](=O)O)N1CCC2(CC1)CCNCC2
InChI	1/C16H21N3O3/c20-15(13-1-3-14(4-2-13)19(21)22)18-11-7-16(8-12-18)5-9-17-10-6-16/h1-4,17H,5-12H2
InChI_3D	1S/C16H22N3O3/c20-15(13-1-3-14(4-2-13)19(21)22)18-11-7-16(8-12-18)5-9-17-10-6-16/h1-4,17H,5-12H2,(H,21,22)
AuxInfo	1/0/N:1,2,3,4,8,9,10,11,12,13,14,15,5,6,7,16,17,18,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22)/CRV:19.5/rA:43nCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s12s13;s7s14s15;s6;s19;d7;d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:-6.9077,1.5146,0;-5.4064,2.3842,0;-7.4115,2.3845,0;-5.9102,3.2541,0;-5.9077,1.5189,0;-6.9153,3.2586,0;-5.0306,.0046,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;-4.0306,.006,0;-7.4165,4.1239,0;-8.4165,4.1225,0;-5.5294,-.8621,0;-6.9178,4.9906,0;-7.1565,1.0809,0;-4.9064,2.3842,0;-7.9115,2.3823,0;-5.6595,3.6867,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.5,-.0023,0;
Duplicates	CHEMBL5188446_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t0.sdf