CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107234_p7 (7702)

Formula C₁₄H₂₇N₃O₂

MW 269.39

InChIKey CKJZBWJFHUDRMJ-BZCKUQHSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.7936

PSA 46.26

MR 87.9804

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.48827

PM7_Total_Energy_ev -3217.84414

PM7_Electronic_Energy_ev -25806.16275

PM7_Dipole_Debye 9.49884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.812

PM7_LUMO_Energy_ev -7.239

PM7_COSMO_Area_square_ang 304.29

PM7_COSMO_Volue_cubic_ang 355.33

PM7_Electron_Affinity_ev 7.239

PM7_Ionization_Energy_ev 15.812

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -11.5255

PM7_Electronigativity_ev 11.5255

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 15.494826810918

OPENEYE_Name (1~{R})-3-acetonyl-8-methyl-1-propyl-3-aza-1,8-diazoniaspiro[4.5]decan-4-one

SMILES C1(=O)C2(CC[NH+](CC2)C)[NH+](CN1CC(=O)C)CCC

Canonical_SMILES CCC[N@H+]1CN(C(=O)[C@@]21CC[N@H+](CC2)C)CC(=O)C

InChI 1/C14H25N3O2/c1-4-7-17-11-16(10-12(2)18)13(19)14(17)5-8-15(3)9-6-14/h4-11H2,1-3H3/p+2/fC14H27N3O2/h15,17H/q+2

InChI_3D 1S/C14H25N3O2/c1-4-7-17-11-16(10-12(2)18)13(19)14(17)5-8-15(3)9-6-14/h4-11H2,1-3H3/p+2

AuxInfo 1/1/N:10,9,11,13,3,4,14,5,6,12,7,2,1,8,16,15,17,19,18/E:(5,6)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s1s3s4;s2;;;s2;s10;s13;s1s7s12;s5s6s11;s7s8s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;/rC:2.617,-.8182,0;5.1989,-1.6691,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;5.0993,-2.6641,0;4.117,4.2478,0;-.7644,-.6447,0;4.3869,-1.0853,0;3.7148,3.3322,0;3.3126,2.4166,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;3.6592,4.4488,0;4.3181,4.7055,0;4.5747,4.0467,0;-1.0868,-.2625,0;-1.1466,-.9671,0;-.4421,-1.0269,0;4.0951,-1.4913,0;4.6788,-.6794,0;3.257,3.5333,0;4.1726,3.1311,0;3.7704,2.2155,0;2.8548,2.6177,0;-.3831,.3213,0;2.1746,1.0622,0;

Duplicates CHEMBL107234_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p7.sdf

Formula	C₁₄H₂₇N₃O₂
MW	269.39
InChIKey	CKJZBWJFHUDRMJ-BZCKUQHSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.7936
PSA	46.26
MR	87.9804
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.48827
PM7_Total_Energy_ev	-3217.84414
PM7_Electronic_Energy_ev	-25806.16275
PM7_Dipole_Debye	9.49884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.812
PM7_LUMO_Energy_ev	-7.239
PM7_COSMO_Area_square_ang	304.29
PM7_COSMO_Volue_cubic_ang	355.33
PM7_Electron_Affinity_ev	7.239
PM7_Ionization_Energy_ev	15.812
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-11.5255
PM7_Electronigativity_ev	11.5255
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	15.494826810918
OPENEYE_Name	(1~{R})-3-acetonyl-8-methyl-1-propyl-3-aza-1,8-diazoniaspiro[4.5]decan-4-one
SMILES	C1(=O)C2(CC[NH+](CC2)C)[NH+](CN1CC(=O)C)CCC
Canonical_SMILES	CCC[N@H+]1CN(C(=O)[C@@]21CC[N@H+](CC2)C)CC(=O)C
InChI	1/C14H25N3O2/c1-4-7-17-11-16(10-12(2)18)13(19)14(17)5-8-15(3)9-6-14/h4-11H2,1-3H3/p+2/fC14H27N3O2/h15,17H/q+2
InChI_3D	1S/C14H25N3O2/c1-4-7-17-11-16(10-12(2)18)13(19)14(17)5-8-15(3)9-6-14/h4-11H2,1-3H3/p+2
AuxInfo	1/1/N:10,9,11,13,3,4,14,5,6,12,7,2,1,8,16,15,17,19,18/E:(5,6)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s1s3s4;s2;;;s2;s10;s13;s1s7s12;s5s6s11;s7s8s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;/rC:2.617,-.8182,0;5.1989,-1.6691,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;5.0993,-2.6641,0;4.117,4.2478,0;-.7644,-.6447,0;4.3869,-1.0853,0;3.7148,3.3322,0;3.3126,2.4166,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;3.6592,4.4488,0;4.3181,4.7055,0;4.5747,4.0467,0;-1.0868,-.2625,0;-1.1466,-.9671,0;-.4421,-1.0269,0;4.0951,-1.4913,0;4.6788,-.6794,0;3.257,3.5333,0;4.1726,3.1311,0;3.7704,2.2155,0;2.8548,2.6177,0;-.3831,.3213,0;2.1746,1.0622,0;
Duplicates	CHEMBL107234_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p7.sdf