CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101529 (1618)

Formula C₁₆H₁₇N₃O₄

MW 315.33

InChIKey PZEHNOOSTOGJDZ-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.0698

PSA 104.89

MR 82.4901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.36506

PM7_Total_Energy_ev -3932.94766

PM7_Electronic_Energy_ev -29341.67154

PM7_Dipole_Debye 5.53373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 307.46

PM7_COSMO_Volue_cubic_ang 373.78

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 2.5969114065180103

OPENEYE_Name ~{N}-[2-[carbamoyl(hydroxy)amino]ethyl]-3-phenoxy-benzamide

SMILES c1ccc(cc1)Oc2cccc(c2)C(=O)NCCN(C(=O)N)O

Canonical_SMILES NC(=O)N(CCNC(=O)c1cccc(c1)Oc1ccccc1)O

InChI 1/C16H17N3O4/c17-16(21)19(22)10-9-18-15(20)12-5-4-8-14(11-12)23-13-6-2-1-3-7-13/h1-8,11,22H,9-10H2,(H2,17,21)(H,18,20)/f/h18H,17H2

InChI_3D 1S/C16H17N3O4/c17-16(21)19(22)10-9-18-15(20)12-5-4-8-14(11-12)23-13-6-2-1-3-7-13/h1-8,11,22H,9-10H2,(H2,17,21)(H,18,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,14,17,18,19,20,21,22,23/E:(2,3)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;;s15;s14;s13s15;s14s16;d13;d14;s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4767,3.7668,0;-6.9437,1.7719,0;-4.3449,2.2681,0;-5.2117,1.7693,0;-6.9423,2.7719,0;-3.4782,2.7668,0;-6.0784,1.2706,0;-4.342,4.2681,0;-7.8105,1.2731,0;-6.0799,.2706,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-4.5943,2.7015,0;-4.0956,1.8347,0;-4.9623,1.336,0;-5.4611,2.2027,0;-7.3749,3.0225,0;-6.5089,3.0212,0;-3.0455,2.5162,0;-5.6472,.02,0;

Duplicates CHEMBL101529

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101529.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101529.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101529.sdf

Formula	C₁₆H₁₇N₃O₄
MW	315.33
InChIKey	PZEHNOOSTOGJDZ-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.0698
PSA	104.89
MR	82.4901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.36506
PM7_Total_Energy_ev	-3932.94766
PM7_Electronic_Energy_ev	-29341.67154
PM7_Dipole_Debye	5.53373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	307.46
PM7_COSMO_Volue_cubic_ang	373.78
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	2.5969114065180103
OPENEYE_Name	~{N}-[2-[carbamoyl(hydroxy)amino]ethyl]-3-phenoxy-benzamide
SMILES	c1ccc(cc1)Oc2cccc(c2)C(=O)NCCN(C(=O)N)O
Canonical_SMILES	NC(=O)N(CCNC(=O)c1cccc(c1)Oc1ccccc1)O
InChI	1/C16H17N3O4/c17-16(21)19(22)10-9-18-15(20)12-5-4-8-14(11-12)23-13-6-2-1-3-7-13/h1-8,11,22H,9-10H2,(H2,17,21)(H,18,20)/f/h18H,17H2
InChI_3D	1S/C16H17N3O4/c17-16(21)19(22)10-9-18-15(20)12-5-4-8-14(11-12)23-13-6-2-1-3-7-13/h1-8,11,22H,9-10H2,(H2,17,21)(H,18,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,14,17,18,19,20,21,22,23/E:(2,3)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;;s15;s14;s13s15;s14s16;d13;d14;s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4767,3.7668,0;-6.9437,1.7719,0;-4.3449,2.2681,0;-5.2117,1.7693,0;-6.9423,2.7719,0;-3.4782,2.7668,0;-6.0784,1.2706,0;-4.342,4.2681,0;-7.8105,1.2731,0;-6.0799,.2706,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-4.5943,2.7015,0;-4.0956,1.8347,0;-4.9623,1.336,0;-5.4611,2.2027,0;-7.3749,3.0225,0;-6.5089,3.0212,0;-3.0455,2.5162,0;-5.6472,.02,0;
Duplicates	CHEMBL101529
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101529.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101529.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101529.sdf