CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101122_p0_t0 (1194)

Formula C₂₀H₂₄N₄O₃

MW 368.43

InChIKey LUKLOWUCWSGLSN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 3.1046

PSA 85.24

MR 112.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.69079

PM7_Total_Energy_ev -4407.73257

PM7_Electronic_Energy_ev -33999.52884

PM7_Dipole_Debye 1.73846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 400.32

PM7_COSMO_Volue_cubic_ang 448.1

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 3.5825100461580233

OPENEYE_Name 3-(4-benzylpiperazin-1-yl)-~{N}-(2-nitrophenyl)propanamide

SMILES c1ccc(cc1)CN2CCN(CC2)CCC(=O)Nc3ccccc3[N+](=O)[O-]

Canonical_SMILES O=C(Nc1ccccc1[N](=O)O)CCN1CCN(CC1)Cc1ccccc1

InChI 1/C20H24N4O3/c25-20(21-18-8-4-5-9-19(18)24(26)27)10-11-22-12-14-23(15-13-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,25)/f/h21H

InChI_3D 1S/C20H25N4O3/c25-20(21-18-8-4-5-9-19(18)24(26)27)10-11-22-12-14-23(15-13-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,25)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,20,16,17,14,15,18,10,11,12,13,23,22,21,24,26,25,27/E:(2,3)(6,7)(12,13)(14,15)(26,27)/F:m/E:m/CRV:24.5/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s10;s13;s19;s14s15s18;s16s17s20;s11s13;s12;s24;d13;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.8734,7.5127,0;.0103,8.0177,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8734,6.5126,0;-.8617,7.5177,0;.8674,-2.4976,0;.0014,6.0126,0;-.8706,6.5126,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,5.0126,0;-1.7381,6.0152,0;-2.6026,6.5177,0;1.7334,5.0126,0;-1.741,5.0152,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;1.3072,7.7614,0;.0125,8.5177,0;-.4338,-2.7566,0;2.1686,-2.7566,0;1.306,6.262,0;-1.2932,7.7703,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,4.7626,0;

Duplicates CHEMBL101122_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t0.sdf

Formula	C₂₀H₂₄N₄O₃
MW	368.43
InChIKey	LUKLOWUCWSGLSN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	3.1046
PSA	85.24
MR	112.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.69079
PM7_Total_Energy_ev	-4407.73257
PM7_Electronic_Energy_ev	-33999.52884
PM7_Dipole_Debye	1.73846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	400.32
PM7_COSMO_Volue_cubic_ang	448.1
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	3.5825100461580233
OPENEYE_Name	3-(4-benzylpiperazin-1-yl)-~{N}-(2-nitrophenyl)propanamide
SMILES	c1ccc(cc1)CN2CCN(CC2)CCC(=O)Nc3ccccc3[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1ccccc1[N](=O)O)CCN1CCN(CC1)Cc1ccccc1
InChI	1/C20H24N4O3/c25-20(21-18-8-4-5-9-19(18)24(26)27)10-11-22-12-14-23(15-13-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,25)/f/h21H
InChI_3D	1S/C20H25N4O3/c25-20(21-18-8-4-5-9-19(18)24(26)27)10-11-22-12-14-23(15-13-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,25)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,20,16,17,14,15,18,10,11,12,13,23,22,21,24,26,25,27/E:(2,3)(6,7)(12,13)(14,15)(26,27)/F:m/E:m/CRV:24.5/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s10;s13;s19;s14s15s18;s16s17s20;s11s13;s12;s24;d13;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.8734,7.5127,0;.0103,8.0177,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8734,6.5126,0;-.8617,7.5177,0;.8674,-2.4976,0;.0014,6.0126,0;-.8706,6.5126,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,5.0126,0;-1.7381,6.0152,0;-2.6026,6.5177,0;1.7334,5.0126,0;-1.741,5.0152,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;1.3072,7.7614,0;.0125,8.5177,0;-.4338,-2.7566,0;2.1686,-2.7566,0;1.306,6.262,0;-1.2932,7.7703,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,4.7626,0;
Duplicates	CHEMBL101122_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t0.sdf