CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188446_p0_t1 (2530426)

Formula C₁₆H₂₂N₃O₃

MW 304.37

InChIKey JHKYPIHNCKVSBW-ZICRXUIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.2047

PSA 82.74

MR 93.9169

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.07459

PM7_Total_Energy_ev -3697.41291

PM7_Electronic_Energy_ev -27726.70563

PM7_Dipole_Debye 30.15956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.104

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 318.1

PM7_COSMO_Volue_cubic_ang 368.38

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 12.104

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -8.049

PM7_Electronigativity_ev 8.049

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 7.988458816276202

OPENEYE_Name 3-aza-9-azoniaspiro[5.5]undecan-3-yl-(4-nitrophenyl)methanone

SMILES c1cc(ccc1C(=O)N2CCC3(CC2)CC[NH2+]CC3)N(=O)=O

Canonical_SMILES O=C(c1ccc(cc1)N(=O)=O)N1CCC2(CC1)CC[NH2+]CC2

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/p+1/fC16H22N3O3/h17H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:1,2,3,4,10,11,8,9,14,15,12,13,5,6,7,16,19,17,18,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22)/F:m/E:m/CRV:19.5/rA:44nCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s7s12s13;s6;s14s15;d7;d18;d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;/rC:-2.8771,1.5086,0;-1.3758,2.3782,0;-3.3809,2.3785,0;-1.8796,3.2481,0;-1.8771,1.5129,0;-2.8847,3.2526,0;-1,-.0014,0;1.5181,-.87,0;1.5181,.8756,0;2.5231,-.87,0;2.5231,.8716,0;.5079,-.87,0;.5079,.8756,0;3.5231,-.8732,0;3.5307,.8664,0;2.0231,.0024,0;;-3.3859,4.1179,0;4.0306,-.006,0;-1.4988,-.8681,0;-4.3859,4.1165,0;-2.8872,4.9846,0;-3.1259,1.0749,0;-.8758,2.3782,0;-3.8809,2.3763,0;-1.6289,3.6807,0;1.9878,-1.0414,0;1.4311,-1.3624,0;1.4312,1.368,0;1.9879,1.0468,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;.5955,-1.3623,0;.0386,-1.0425,0;.0383,1.0472,0;.5951,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;4.412,-.3293,0;

Duplicates CHEMBL5188446_p0_t1;CHEMBL5188446_p7_t0;CHEMBL5188446_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t1.sdf

Formula	C₁₆H₂₂N₃O₃
MW	304.37
InChIKey	JHKYPIHNCKVSBW-ZICRXUIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.2047
PSA	82.74
MR	93.9169
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.07459
PM7_Total_Energy_ev	-3697.41291
PM7_Electronic_Energy_ev	-27726.70563
PM7_Dipole_Debye	30.15956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.104
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	318.1
PM7_COSMO_Volue_cubic_ang	368.38
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	12.104
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-8.049
PM7_Electronigativity_ev	8.049
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	7.988458816276202
OPENEYE_Name	3-aza-9-azoniaspiro[5.5]undecan-3-yl-(4-nitrophenyl)methanone
SMILES	c1cc(ccc1C(=O)N2CCC3(CC2)CC[NH2+]CC3)N(=O)=O
Canonical_SMILES	O=C(c1ccc(cc1)N(=O)=O)N1CCC2(CC1)CC[NH2+]CC2
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/p+1/fC16H22N3O3/h17H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:1,2,3,4,10,11,8,9,14,15,12,13,5,6,7,16,19,17,18,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22)/F:m/E:m/CRV:19.5/rA:44nCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s7s12s13;s6;s14s15;d7;d18;d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;/rC:-2.8771,1.5086,0;-1.3758,2.3782,0;-3.3809,2.3785,0;-1.8796,3.2481,0;-1.8771,1.5129,0;-2.8847,3.2526,0;-1,-.0014,0;1.5181,-.87,0;1.5181,.8756,0;2.5231,-.87,0;2.5231,.8716,0;.5079,-.87,0;.5079,.8756,0;3.5231,-.8732,0;3.5307,.8664,0;2.0231,.0024,0;;-3.3859,4.1179,0;4.0306,-.006,0;-1.4988,-.8681,0;-4.3859,4.1165,0;-2.8872,4.9846,0;-3.1259,1.0749,0;-.8758,2.3782,0;-3.8809,2.3763,0;-1.6289,3.6807,0;1.9878,-1.0414,0;1.4311,-1.3624,0;1.4312,1.368,0;1.9879,1.0468,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;.5955,-1.3623,0;.0386,-1.0425,0;.0383,1.0472,0;.5951,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;4.412,-.3293,0;
Duplicates	CHEMBL5188446_p0_t1;CHEMBL5188446_p7_t0;CHEMBL5188446_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188446_p0_t1.sdf