CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108231_p0_t0 (8796)

Formula C₂₂H₃₁N₃O₄

MW 401.5

InChIKey BFWRMABENNLHFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.6158

PSA 90.28

MR 117.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.51953

PM7_Total_Energy_ev -4857.86339

PM7_Electronic_Energy_ev -44315.0881

PM7_Dipole_Debye 4.28994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -2.256

PM7_COSMO_Area_square_ang 393.02

PM7_COSMO_Volue_cubic_ang 526.54

PM7_Electron_Affinity_ev 2.256

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 6.365

PM7_Global_Hardness_ev 3.1825

PM7_Global_Softness_ev 0.31421838177533384

PM7_Chemical_Potential_ev -5.4385

PM7_Electronigativity_ev 5.4385

PM7_Back_Donation_Energy_ev -0.795625

PM7_Electrophilicity_ev 4.646862882953653

OPENEYE_Name 2-[5-[cyclohexylmethyl(ethyl)amino]pentyl]-5-nitro-isoindoline-1,3-dione

SMILES c1cc(cc2c1C(=O)N(C2=O)CCCCCN(CC3CCCCC3)CC)[N+](=O)[O-]

Canonical_SMILES CCN(CC1CCCCC1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O

InChI 1/C22H31N3O4/c1-2-23(16-17-9-5-3-6-10-17)13-7-4-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h11-12,15,17H,2-10,13-14,16H2,1H3

InChI_3D 1S/C22H32N3O4/c1-2-23(16-17-9-5-3-6-10-17)13-7-4-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h11-12,15,17H,2-10,13-14,16H2,1H3,(H,28,29)

AuxInfo 1/0/N:15,21,9,17,10,11,19,18,12,13,2,1,22,20,3,16,14,6,4,5,7,8,24,23,25,27,28,26,29/E:(5,6)(9,10)(28,29)/CRV:25.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s9;s9;s10;s11;s12s13;;s14;;s17;s17;s18;s15;s19;s7s8s20;s16s21s22;s6;s25;d7;d8;d25;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;12.5511,2.5624,0;12.3785,1.5774,0;11.7882,3.2089,0;11.4332,1.2354,0;10.8429,2.8669,0;10.6607,1.8784,0;10.2859,-2.2352,0;9.7858,.3628,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7858,-1.3692,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2858,-.5033,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;12.8024,2.9947,0;13.0208,2.3909,0;12.8785,1.5774,0;12.4648,1.0849,0;11.5394,3.6426,0;12.1724,3.5288,0;11.6832,.8024,0;11.0508,.9132,0;10.3429,2.8698,0;10.758,3.3596,0;10.1915,2.0512,0;10.7189,-1.9852,0;9.8529,-2.4853,0;10.5359,-2.6682,0;10.2188,.1128,0;9.3527,.6128,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;4.2858,-.0035,0;4.2858,-1.0035,0;9.3529,-1.6193,0;10.2188,-1.1192,0;8.2858,-.0033,0;8.2858,-1.0033,0;

Duplicates CHEMBL108231_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t0.sdf

Formula	C₂₂H₃₁N₃O₄
MW	401.5
InChIKey	BFWRMABENNLHFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.6158
PSA	90.28
MR	117.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.51953
PM7_Total_Energy_ev	-4857.86339
PM7_Electronic_Energy_ev	-44315.0881
PM7_Dipole_Debye	4.28994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-2.256
PM7_COSMO_Area_square_ang	393.02
PM7_COSMO_Volue_cubic_ang	526.54
PM7_Electron_Affinity_ev	2.256
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	6.365
PM7_Global_Hardness_ev	3.1825
PM7_Global_Softness_ev	0.31421838177533384
PM7_Chemical_Potential_ev	-5.4385
PM7_Electronigativity_ev	5.4385
PM7_Back_Donation_Energy_ev	-0.795625
PM7_Electrophilicity_ev	4.646862882953653
OPENEYE_Name	2-[5-[cyclohexylmethyl(ethyl)amino]pentyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1cc(cc2c1C(=O)N(C2=O)CCCCCN(CC3CCCCC3)CC)[N+](=O)[O-]
Canonical_SMILES	CCN(CC1CCCCC1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O
InChI	1/C22H31N3O4/c1-2-23(16-17-9-5-3-6-10-17)13-7-4-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h11-12,15,17H,2-10,13-14,16H2,1H3
InChI_3D	1S/C22H32N3O4/c1-2-23(16-17-9-5-3-6-10-17)13-7-4-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h11-12,15,17H,2-10,13-14,16H2,1H3,(H,28,29)
AuxInfo	1/0/N:15,21,9,17,10,11,19,18,12,13,2,1,22,20,3,16,14,6,4,5,7,8,24,23,25,27,28,26,29/E:(5,6)(9,10)(28,29)/CRV:25.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s9;s9;s10;s11;s12s13;;s14;;s17;s17;s18;s15;s19;s7s8s20;s16s21s22;s6;s25;d7;d8;d25;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;12.5511,2.5624,0;12.3785,1.5774,0;11.7882,3.2089,0;11.4332,1.2354,0;10.8429,2.8669,0;10.6607,1.8784,0;10.2859,-2.2352,0;9.7858,.3628,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7858,-1.3692,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2858,-.5033,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;12.8024,2.9947,0;13.0208,2.3909,0;12.8785,1.5774,0;12.4648,1.0849,0;11.5394,3.6426,0;12.1724,3.5288,0;11.6832,.8024,0;11.0508,.9132,0;10.3429,2.8698,0;10.758,3.3596,0;10.1915,2.0512,0;10.7189,-1.9852,0;9.8529,-2.4853,0;10.5359,-2.6682,0;10.2188,.1128,0;9.3527,.6128,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;4.2858,-.0035,0;4.2858,-1.0035,0;9.3529,-1.6193,0;10.2188,-1.1192,0;8.2858,-.0033,0;8.2858,-1.0033,0;
Duplicates	CHEMBL108231_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108231_p0_t0.sdf