CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185868_p0_t1 (2527680)

Formula C₂₁H₂₆ClN₄O₄

MW 433.91

InChIKey DIPUHFMEXYWVPD-SVQXCDPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

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 2.58

logP 3.5651

PSA 91.83

MR 125.181

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.35233

PM7_Total_Energy_ev -5113.30791

PM7_Electronic_Energy_ev -44749.47771

PM7_Dipole_Debye 11.5243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.531

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 420.28

PM7_COSMO_Volue_cubic_ang 511.21

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 11.531

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -7.7175

PM7_Electronigativity_ev 7.7175

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 7.809073849482103

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

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)COc3ccc(cc3N(=O)=O)Cl

Canonical_SMILES O=C(COc1ccc(cc1N(=O)=O)Cl)NCC[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C21H25ClN4O4/c22-18-6-7-20(19(14-18)26(28)29)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)/p+1/fC21H26ClN4O4/h23-24H/q+1

InChI_3D 1S/C21H25ClN4O4/c22-18-6-7-20(19(14-18)26(28)29)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)/p+1

AuxInfo 1/1/N:1,2,3,4,5,7,6,20,21,16,17,14,15,8,18,19,9,12,10,11,13,30,23,25,22,24,26,27,28,29/E:(2,3)(4,5)(10,11)(12,13)(28,29)/F:m/E:m/CRV:26.5/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;;s14;s15;s9;s13;;s20;s14s15s18;s13s20;s10;s16s17s21;d13;d24;d24;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;-2.4964,6.8477,0;-2.1544,7.793,0;-3.7859,8.3832,0;.8674,-2.4976,0;-4.1279,7.438,0;-3.4814,6.675,0;-2.7974,8.5655,0;-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;-5.1121,7.261,0;.8674,1.5126,0;-2.8733,3.2647,0;-5.7575,8.0249,0;-5.4509,6.3202,0;-3.8216,5.7347,0;-2.4572,9.5059,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-2.1748,6.4649,0;-1.6619,7.8793,0;-4.1091,8.7647,0;-.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 CHEMBL5185868_p0_t1;CHEMBL5185868_p7_t0;CHEMBL5185868_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185868_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185868_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185868_p0_t1.sdf

Formula	C₂₁H₂₆ClN₄O₄
MW	433.91
InChIKey	DIPUHFMEXYWVPD-SVQXCDPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
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	2.58
logP	3.5651
PSA	91.83
MR	125.181
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.35233
PM7_Total_Energy_ev	-5113.30791
PM7_Electronic_Energy_ev	-44749.47771
PM7_Dipole_Debye	11.5243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.531
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	420.28
PM7_COSMO_Volue_cubic_ang	511.21
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	11.531
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-7.7175
PM7_Electronigativity_ev	7.7175
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	7.809073849482103
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]-2-(4-chloro-2-nitro-phenoxy)acetamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)COc3ccc(cc3N(=O)=O)Cl
Canonical_SMILES	O=C(COc1ccc(cc1N(=O)=O)Cl)NCC[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C21H25ClN4O4/c22-18-6-7-20(19(14-18)26(28)29)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)/p+1/fC21H26ClN4O4/h23-24H/q+1
InChI_3D	1S/C21H25ClN4O4/c22-18-6-7-20(19(14-18)26(28)29)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,6,20,21,16,17,14,15,8,18,19,9,12,10,11,13,30,23,25,22,24,26,27,28,29/E:(2,3)(4,5)(10,11)(12,13)(28,29)/F:m/E:m/CRV:26.5/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;;s14;s15;s9;s13;;s20;s14s15s18;s13s20;s10;s16s17s21;d13;d24;d24;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;-2.4964,6.8477,0;-2.1544,7.793,0;-3.7859,8.3832,0;.8674,-2.4976,0;-4.1279,7.438,0;-3.4814,6.675,0;-2.7974,8.5655,0;-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;-5.1121,7.261,0;.8674,1.5126,0;-2.8733,3.2647,0;-5.7575,8.0249,0;-5.4509,6.3202,0;-3.8216,5.7347,0;-2.4572,9.5059,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-2.1748,6.4649,0;-1.6619,7.8793,0;-4.1091,8.7647,0;-.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	CHEMBL5185868_p0_t1;CHEMBL5185868_p7_t0;CHEMBL5185868_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185868_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185868_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185868_p0_t1.sdf