CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101582_s0_p0_t1 (1678)

Formula C₁₇H₁₆N₄O₅

MW 356.34

InChIKey RQFVYJWOVWZPFB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.886

PSA 126.12

MR 94.3497

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.6633

PM7_Total_Energy_ev -4520.3958

PM7_Electronic_Energy_ev -35070.18791

PM7_Dipole_Debye 5.44969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.868

PM7_COSMO_Area_square_ang 339.05

PM7_COSMO_Volue_cubic_ang 403.87

PM7_Electron_Affinity_ev 1.868

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -5.451

PM7_Electronigativity_ev 5.451

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 4.146441668992464

OPENEYE_Name isopropyl 5-methyl-7-(3-nitrophenyl)-2-oxo-1~{H}-pyrazolo[1,5-a]pyrimidine-6-carboxylate

SMILES c1cc(cc(c1)[N+](=O)[O-])c2c(c(nc3n2[nH]c(=O)c3)C)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)c1c(C)nc2n(c1c1cccc(c1)[N](=O)O)[nH]c(=O)c2)C

InChI 1/C17H16N4O5/c1-9(2)26-17(23)15-10(3)18-13-8-14(22)19-20(13)16(15)11-5-4-6-12(7-11)21(24)25/h4-9H,1-3H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H17N4O5/c1-9(2)26-17(23)15-10(3)18-13-8-14(22)19-20(13)16(15)11-5-4-6-12(7-11)21(24)25/h4-9H,1-3H3,(H,19,22)(H,24,25)

AuxInfo 1/1/N:15,16,14,1,2,3,4,7,17,11,5,6,10,12,9,8,13,18,19,20,21,23,24,22,25,26/E:(1,2)(24,25)/F:m/E:m/CRV:21.5/rA:42nCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;d8;d7;s9;s7;s9;s11;;;s15s16;s10d11;s12;s8s10s19;s6;s21;d12;d13;d21;s13s17;s1;s2;s3;s4;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:-.0017,3.0092,0;.0027,2.0092,0;.8681,3.5131,0;1.7378,2.0118,0;.868,1.5079,0;1.7423,3.0169,0;2.6938,-1.3184,0;.868,.5079,0;;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;-1.5181,.8706,0;-.8653,-1.507,0;-2.8859,1.5006,0;-1.891,3.2355,0;-2.3885,2.3681,0;.868,-1.5037,0;2.6938,.311,0;1.736,0,0;2.6076,3.5182,0;2.6061,4.5182,0;4.2858,-.5035,0;-2.3827,.3681,0;3.4743,3.0194,0;-1.521,1.8706,0;-.4354,3.2579,0;-.43,1.7585,0;.8659,4.0131,0;2.1704,1.7611,0;2.8483,-1.7939,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-3.3197,1.7493,0;-2.4522,1.2518,0;-3.1347,1.0668,0;-1.4573,2.9868,0;-2.3247,3.4843,0;-1.6423,3.6693,0;-2.8222,2.6168,0;2.8483,.7865,0;

Duplicates CHEMBL101582_s0_p0_t1;CHEMBL101582_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101582_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101582_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101582_s0_p0_t1.sdf

Formula	C₁₇H₁₆N₄O₅
MW	356.34
InChIKey	RQFVYJWOVWZPFB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.886
PSA	126.12
MR	94.3497
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.6633
PM7_Total_Energy_ev	-4520.3958
PM7_Electronic_Energy_ev	-35070.18791
PM7_Dipole_Debye	5.44969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.868
PM7_COSMO_Area_square_ang	339.05
PM7_COSMO_Volue_cubic_ang	403.87
PM7_Electron_Affinity_ev	1.868
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-5.451
PM7_Electronigativity_ev	5.451
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	4.146441668992464
OPENEYE_Name	isopropyl 5-methyl-7-(3-nitrophenyl)-2-oxo-1~{H}-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2c(c(nc3n2[nH]c(=O)c3)C)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)c1c(C)nc2n(c1c1cccc(c1)[N](=O)O)[nH]c(=O)c2)C
InChI	1/C17H16N4O5/c1-9(2)26-17(23)15-10(3)18-13-8-14(22)19-20(13)16(15)11-5-4-6-12(7-11)21(24)25/h4-9H,1-3H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H17N4O5/c1-9(2)26-17(23)15-10(3)18-13-8-14(22)19-20(13)16(15)11-5-4-6-12(7-11)21(24)25/h4-9H,1-3H3,(H,19,22)(H,24,25)
AuxInfo	1/1/N:15,16,14,1,2,3,4,7,17,11,5,6,10,12,9,8,13,18,19,20,21,23,24,22,25,26/E:(1,2)(24,25)/F:m/E:m/CRV:21.5/rA:42nCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;d8;d7;s9;s7;s9;s11;;;s15s16;s10d11;s12;s8s10s19;s6;s21;d12;d13;d21;s13s17;s1;s2;s3;s4;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:-.0017,3.0092,0;.0027,2.0092,0;.8681,3.5131,0;1.7378,2.0118,0;.868,1.5079,0;1.7423,3.0169,0;2.6938,-1.3184,0;.868,.5079,0;;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;-1.5181,.8706,0;-.8653,-1.507,0;-2.8859,1.5006,0;-1.891,3.2355,0;-2.3885,2.3681,0;.868,-1.5037,0;2.6938,.311,0;1.736,0,0;2.6076,3.5182,0;2.6061,4.5182,0;4.2858,-.5035,0;-2.3827,.3681,0;3.4743,3.0194,0;-1.521,1.8706,0;-.4354,3.2579,0;-.43,1.7585,0;.8659,4.0131,0;2.1704,1.7611,0;2.8483,-1.7939,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-3.3197,1.7493,0;-2.4522,1.2518,0;-3.1347,1.0668,0;-1.4573,2.9868,0;-2.3247,3.4843,0;-1.6423,3.6693,0;-2.8222,2.6168,0;2.8483,.7865,0;
Duplicates	CHEMBL101582_s0_p0_t1;CHEMBL101582_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101582_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101582_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101582_s0_p0_t1.sdf