CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105932_p0_t0 (6192)

Formula C₂₅H₃₁N₃O₄

MW 437.54

InChIKey FNNJASPFRMWKET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

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 4.03

logP 5.0901

PSA 90.28

MR 127.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.46762

PM7_Total_Energy_ev -5225.86906

PM7_Electronic_Energy_ev -42913.876

PM7_Dipole_Debye 2.16445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -1.949

PM7_COSMO_Area_square_ang 493.34

PM7_COSMO_Volue_cubic_ang 555.95

PM7_Electron_Affinity_ev 1.949

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 6.724

PM7_Global_Hardness_ev 3.362

PM7_Global_Softness_ev 0.297441998810232

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -0.8405

PM7_Electrophilicity_ev 4.194931737061273

OPENEYE_Name (~{E})-~{N}-acetyl-~{N}-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide

SMILES c1ccc(cc1)CN(CC)CCCCCN(C(=O)C=Cc2ccc(cc2)[N+](=O)[O-])C(=O)C

Canonical_SMILES CCN(Cc1ccccc1)CCCCCN(C(=O)/C=C/c1ccc(cc1)[N](=O)O)C(=O)C

InChI 1/C25H31N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3

InChI_3D 1S/C25H32N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3,(H,31,32)/b17-14+

AuxInfo 1/0/N:18,17,23,1,20,2,3,22,21,6,7,4,5,13,8,9,14,25,24,19,16,10,11,12,15,27,26,28,31,30,29,32/E:(6,7)(10,11)(12,13)(15,16)(31,32)/CRV:28.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;;s16;;s11;;s20;s20;s18;s21;s22;s15s16s24;s19s23s25;s12;s28;d15;d16;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;6.9253,11.0104,0;7.7928,9.5079,0;-.8675,1.5027,0;.8675,1.5027,0;7.7958,11.513,0;8.6633,10.0105,0;6.9282,10.0104,0;0,2.0104,0;8.6693,11.0156,0;6.0622,9.5104,0;6.0622,8.5104,0;5.1962,8.0104,0;6.0622,6.5104,0;6.0622,5.5104,0;-1.7321,5.0104,0;0,3.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;1.7321,5.0104,0;-.866,4.5104,0;4.3301,6.5104,0;.866,4.5104,0;5.1962,7.0104,0;0,4.0104,0;9.5353,11.5156,0;9.5353,12.5156,0;4.3301,8.5104,0;6.9282,7.0104,0;10.4013,11.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.4919,11.2598,0;7.7921,9.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7944,12.013,0;9.0956,9.7592,0;5.6292,9.7604,0;6.4952,8.2604,0;6.5622,5.5104,0;5.5622,5.5104,0;6.0622,5.0104,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;-.5,3.0104,0;.5,3.0104,0;2.8481,5.0774,0;2.3481,5.9434,0;3.2141,6.4434,0;3.7141,5.5774,0;1.9821,4.5774,0;1.4821,5.4434,0;-.616,4.9434,0;-1.116,4.0774,0;4.0801,6.9434,0;4.5801,6.0774,0;1.116,4.0774,0;.616,4.9434,0;

Duplicates CHEMBL105932_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t0.sdf

Formula	C₂₅H₃₁N₃O₄
MW	437.54
InChIKey	FNNJASPFRMWKET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
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	4.03
logP	5.0901
PSA	90.28
MR	127.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.46762
PM7_Total_Energy_ev	-5225.86906
PM7_Electronic_Energy_ev	-42913.876
PM7_Dipole_Debye	2.16445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-1.949
PM7_COSMO_Area_square_ang	493.34
PM7_COSMO_Volue_cubic_ang	555.95
PM7_Electron_Affinity_ev	1.949
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	6.724
PM7_Global_Hardness_ev	3.362
PM7_Global_Softness_ev	0.297441998810232
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-0.8405
PM7_Electrophilicity_ev	4.194931737061273
OPENEYE_Name	(~{E})-~{N}-acetyl-~{N}-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide
SMILES	c1ccc(cc1)CN(CC)CCCCCN(C(=O)C=Cc2ccc(cc2)[N+](=O)[O-])C(=O)C
Canonical_SMILES	CCN(Cc1ccccc1)CCCCCN(C(=O)/C=C/c1ccc(cc1)[N](=O)O)C(=O)C
InChI	1/C25H31N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3
InChI_3D	1S/C25H32N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3,(H,31,32)/b17-14+
AuxInfo	1/0/N:18,17,23,1,20,2,3,22,21,6,7,4,5,13,8,9,14,25,24,19,16,10,11,12,15,27,26,28,31,30,29,32/E:(6,7)(10,11)(12,13)(15,16)(31,32)/CRV:28.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;;s16;;s11;;s20;s20;s18;s21;s22;s15s16s24;s19s23s25;s12;s28;d15;d16;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;6.9253,11.0104,0;7.7928,9.5079,0;-.8675,1.5027,0;.8675,1.5027,0;7.7958,11.513,0;8.6633,10.0105,0;6.9282,10.0104,0;0,2.0104,0;8.6693,11.0156,0;6.0622,9.5104,0;6.0622,8.5104,0;5.1962,8.0104,0;6.0622,6.5104,0;6.0622,5.5104,0;-1.7321,5.0104,0;0,3.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;1.7321,5.0104,0;-.866,4.5104,0;4.3301,6.5104,0;.866,4.5104,0;5.1962,7.0104,0;0,4.0104,0;9.5353,11.5156,0;9.5353,12.5156,0;4.3301,8.5104,0;6.9282,7.0104,0;10.4013,11.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.4919,11.2598,0;7.7921,9.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7944,12.013,0;9.0956,9.7592,0;5.6292,9.7604,0;6.4952,8.2604,0;6.5622,5.5104,0;5.5622,5.5104,0;6.0622,5.0104,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;-.5,3.0104,0;.5,3.0104,0;2.8481,5.0774,0;2.3481,5.9434,0;3.2141,6.4434,0;3.7141,5.5774,0;1.9821,4.5774,0;1.4821,5.4434,0;-.616,4.9434,0;-1.116,4.0774,0;4.0801,6.9434,0;4.5801,6.0774,0;1.116,4.0774,0;.616,4.9434,0;
Duplicates	CHEMBL105932_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t0.sdf