CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193520_p0_t0 (2536026)

Formula C₂₁H₂₆N₄O₄

MW 398.46

InChIKey NBLNVKTYUBMWMT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.5889

PSA 94.47

MR 117.628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.83785

PM7_Total_Energy_ev -4852.21921

PM7_Electronic_Energy_ev -36994.44042

PM7_Dipole_Debye 7.32033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 437.46

PM7_COSMO_Volue_cubic_ang 482.47

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 3.3052444589308996

OPENEYE_Name ~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide

SMILES c1ccc(cc1)CN2CCN(CC2)CCNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES O=C(COc1ccc(cc1)[N](=O)O)NCCN1CCN(CC1)Cc1ccccc1

InChI 1/C21H26N4O4/c26-21(17-29-20-8-6-19(7-9-20)25(27)28)22-10-11-23-12-14-24(15-13-23)16-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,22,26)/f/h22H

InChI_3D 1S/C21H27N4O4/c26-21(17-29-20-8-6-19(7-9-20)25(27)28)22-10-11-23-12-14-24(15-13-23)16-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,22,26)(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,21,20,16,17,14,15,18,19,10,11,12,13,24,23,22,25,27,26,28,29/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(27,28)/F:m/E:m/CRV:25.5/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10;s13;;s20;s14s15s18;s16s17s20;s13s21;s11;s25;d13;d25;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.6114,7.5178,0;1.7439,9.0203,0;1.7408,7.0152,0;.8733,8.5177,0;.8674,-2.4976,0;2.6085,8.5178,0;.8674,7.5126,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.0014,6.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;3.4745,9.0178,0;3.4745,10.0178,0;-.8647,4.5126,0;4.3405,8.5178,0;.0014,7.0126,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;3.0447,7.2684,0;1.7446,9.5203,0;1.7423,6.5152,0;.4411,8.769,0;-.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;-.4986,6.0126,0;.5014,6.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL5193520_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t0.sdf

Formula	C₂₁H₂₆N₄O₄
MW	398.46
InChIKey	NBLNVKTYUBMWMT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.5889
PSA	94.47
MR	117.628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.83785
PM7_Total_Energy_ev	-4852.21921
PM7_Electronic_Energy_ev	-36994.44042
PM7_Dipole_Debye	7.32033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	437.46
PM7_COSMO_Volue_cubic_ang	482.47
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	3.3052444589308996
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILES	c1ccc(cc1)CN2CCN(CC2)CCNC(=O)COc3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	O=C(COc1ccc(cc1)[N](=O)O)NCCN1CCN(CC1)Cc1ccccc1
InChI	1/C21H26N4O4/c26-21(17-29-20-8-6-19(7-9-20)25(27)28)22-10-11-23-12-14-24(15-13-23)16-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,22,26)/f/h22H
InChI_3D	1S/C21H27N4O4/c26-21(17-29-20-8-6-19(7-9-20)25(27)28)22-10-11-23-12-14-24(15-13-23)16-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,22,26)(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,21,20,16,17,14,15,18,19,10,11,12,13,24,23,22,25,27,26,28,29/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(27,28)/F:m/E:m/CRV:25.5/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10;s13;;s20;s14s15s18;s16s17s20;s13s21;s11;s25;d13;d25;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.6114,7.5178,0;1.7439,9.0203,0;1.7408,7.0152,0;.8733,8.5177,0;.8674,-2.4976,0;2.6085,8.5178,0;.8674,7.5126,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.0014,6.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;3.4745,9.0178,0;3.4745,10.0178,0;-.8647,4.5126,0;4.3405,8.5178,0;.0014,7.0126,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;3.0447,7.2684,0;1.7446,9.5203,0;1.7423,6.5152,0;.4411,8.769,0;-.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;-.4986,6.0126,0;.5014,6.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL5193520_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t0.sdf