CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101122_p0_t1 (1195)

Formula C₂₀H₂₅N₄O₃

MW 369.44

InChIKey LUKLOWUCWSGLSN-XIQJIHOANA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.4274

PSA 82.6

MR 115.376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.39866

PM7_Total_Energy_ev -4414.94216

PM7_Electronic_Energy_ev -34363.49948

PM7_Dipole_Debye 4.93811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.951

PM7_LUMO_Energy_ev -3.831

PM7_COSMO_Area_square_ang 401.62

PM7_COSMO_Volue_cubic_ang 452.95

PM7_Electron_Affinity_ev 3.831

PM7_Ionization_Energy_ev 11.951

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -7.891

PM7_Electronigativity_ev 7.891

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 7.668458251231527

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

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3ccccc3N(=O)=O

Canonical_SMILES O=C(Nc1ccccc1N(=O)=O)CC[NH+]1CCN(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)/p+1/fC20H25N4O3/h21-22H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,20,16,17,14,15,18,10,11,12,13,22,24,21,23,25,26,27/E:(2,3)(6,7)(12,13)(14,15)(26,27)/F:m/E:m/CRV:24.5/rA:52nCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s10;s13;s19;s14s15s18;s11s13;s12;s16s17s20;d13;d23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-3.4768,6.679,0;-4.4623,6.5092,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-2.8325,5.9141,0;-4.8071,5.565,0;.8674,-2.4976,0;-3.1773,4.9699,0;-4.1663,4.7905,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;-2.5331,4.2051,0;-4.5093,3.8512,0;.8674,1.5126,0;-1.2084,5.321,0;-5.4943,3.6785,0;-3.8673,3.0845,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-3.3053,7.1486,0;-4.7828,6.893,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-2.3402,6.0011,0;-5.2998,5.4801,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.7032,3.7349,0;1.1895,1.895,0;

Duplicates CHEMBL101122_p0_t1;CHEMBL101122_p7_t0;CHEMBL101122_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t1.sdf

Formula	C₂₀H₂₅N₄O₃
MW	369.44
InChIKey	LUKLOWUCWSGLSN-XIQJIHOANA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.4274
PSA	82.6
MR	115.376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.39866
PM7_Total_Energy_ev	-4414.94216
PM7_Electronic_Energy_ev	-34363.49948
PM7_Dipole_Debye	4.93811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.951
PM7_LUMO_Energy_ev	-3.831
PM7_COSMO_Area_square_ang	401.62
PM7_COSMO_Volue_cubic_ang	452.95
PM7_Electron_Affinity_ev	3.831
PM7_Ionization_Energy_ev	11.951
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-7.891
PM7_Electronigativity_ev	7.891
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	7.668458251231527
OPENEYE_Name	3-(4-benzylpiperazin-1-ium-1-yl)-~{N}-(2-nitrophenyl)propanamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3ccccc3N(=O)=O
Canonical_SMILES	O=C(Nc1ccccc1N(=O)=O)CC[NH+]1CCN(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)/p+1/fC20H25N4O3/h21-22H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,20,16,17,14,15,18,10,11,12,13,22,24,21,23,25,26,27/E:(2,3)(6,7)(12,13)(14,15)(26,27)/F:m/E:m/CRV:24.5/rA:52nCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s10;s13;s19;s14s15s18;s11s13;s12;s16s17s20;d13;d23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-3.4768,6.679,0;-4.4623,6.5092,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-2.8325,5.9141,0;-4.8071,5.565,0;.8674,-2.4976,0;-3.1773,4.9699,0;-4.1663,4.7905,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;-2.5331,4.2051,0;-4.5093,3.8512,0;.8674,1.5126,0;-1.2084,5.321,0;-5.4943,3.6785,0;-3.8673,3.0845,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-3.3053,7.1486,0;-4.7828,6.893,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-2.3402,6.0011,0;-5.2998,5.4801,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.7032,3.7349,0;1.1895,1.895,0;
Duplicates	CHEMBL101122_p0_t1;CHEMBL101122_p7_t0;CHEMBL101122_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101122_p0_t1.sdf