CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193520_p0_t1 (2536027)

Formula C₂₁H₂₇N₄O₄

MW 399.47

InChIKey NBLNVKTYUBMWMT-TWWDKEOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.9117

PSA 91.83

MR 120.171

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.63175

PM7_Total_Energy_ev -4859.89396

PM7_Electronic_Energy_ev -38964.91872

PM7_Dipole_Debye 12.46796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.794

PM7_LUMO_Energy_ev -3.337

PM7_COSMO_Area_square_ang 427.31

PM7_COSMO_Volue_cubic_ang 483.53

PM7_Electron_Affinity_ev 3.337

PM7_Ionization_Energy_ev 11.794

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -7.5655

PM7_Electronigativity_ev 7.5655

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 6.767978035946554

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

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)COc3ccc(cc3)N(=O)=O

Canonical_SMILES O=C(COc1ccc(cc1)N(=O)=O)NCC[NH+]1CCN(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)/p+1/fC21H27N4O4/h22-23H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,20,21,16,17,14,15,18,19,10,11,12,13,23,25,22,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(27,28)/F:m/E:m/CRV:25.5/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10;s13;;s20;s14s15s18;s13s20;s11;s16s17s21;d13;d24;d24;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;s23;s25;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-2.1509,7.8026,0;-3.7824,8.3928,0;-2.4929,6.8573,0;-4.1244,7.4476,0;.8674,-2.4976,0;-2.7974,8.5655,0;-3.4814,6.675,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-3.1773,4.9699,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;-1.5486,4.3806,0;-2.4572,9.5059,0;.8674,1.5126,0;-2.8733,3.2647,0;-3.1015,10.2707,0;-1.4727,9.6814,0;-3.8216,5.7347,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-1.6588,7.891,0;-4.104,8.7757,0;-2.1696,6.4759,0;-4.6169,7.3613,0;-.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;-3.5597,4.6477,0;-2.7949,5.292,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.3785,4.8508,0;1.1895,1.895,0;

Duplicates CHEMBL5193520_p0_t1;CHEMBL5193520_p7_t0;CHEMBL5193520_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t1.sdf

Formula	C₂₁H₂₇N₄O₄
MW	399.47
InChIKey	NBLNVKTYUBMWMT-TWWDKEOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.9117
PSA	91.83
MR	120.171
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.63175
PM7_Total_Energy_ev	-4859.89396
PM7_Electronic_Energy_ev	-38964.91872
PM7_Dipole_Debye	12.46796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.794
PM7_LUMO_Energy_ev	-3.337
PM7_COSMO_Area_square_ang	427.31
PM7_COSMO_Volue_cubic_ang	483.53
PM7_Electron_Affinity_ev	3.337
PM7_Ionization_Energy_ev	11.794
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-7.5655
PM7_Electronigativity_ev	7.5655
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	6.767978035946554
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)COc3ccc(cc3)N(=O)=O
Canonical_SMILES	O=C(COc1ccc(cc1)N(=O)=O)NCC[NH+]1CCN(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)/p+1/fC21H27N4O4/h22-23H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,20,21,16,17,14,15,18,19,10,11,12,13,23,25,22,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(27,28)/F:m/E:m/CRV:25.5/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10;s13;;s20;s14s15s18;s13s20;s11;s16s17s21;d13;d24;d24;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;s23;s25;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-2.1509,7.8026,0;-3.7824,8.3928,0;-2.4929,6.8573,0;-4.1244,7.4476,0;.8674,-2.4976,0;-2.7974,8.5655,0;-3.4814,6.675,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-3.1773,4.9699,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;-1.5486,4.3806,0;-2.4572,9.5059,0;.8674,1.5126,0;-2.8733,3.2647,0;-3.1015,10.2707,0;-1.4727,9.6814,0;-3.8216,5.7347,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-1.6588,7.891,0;-4.104,8.7757,0;-2.1696,6.4759,0;-4.6169,7.3613,0;-.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;-3.5597,4.6477,0;-2.7949,5.292,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.3785,4.8508,0;1.1895,1.895,0;
Duplicates	CHEMBL5193520_p0_t1;CHEMBL5193520_p7_t0;CHEMBL5193520_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193520_p0_t1.sdf