CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102240 (2392)

Formula C₁₇H₁₃N₃O₂

MW 291.31

InChIKey BAPRFIAOIMSDCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.6037

PSA 74.05

MR 86.4824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.20466

PM7_Total_Energy_ev -3410.88031

PM7_Electronic_Energy_ev -24970.24114

PM7_Dipole_Debye 5.95366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 290.84

PM7_COSMO_Volue_cubic_ang 330.94

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.170892762810354

OPENEYE_Name 1-(2-aminophenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one

SMILES c1ccc2c(c1)c3c(c(nn3c4ccccc4N)C)c(=O)o2

Canonical_SMILES O=c1oc2ccccc2c2c1c(C)nn2c1ccccc1N

InChI 1/C17H13N3O2/c1-10-15-16(11-6-2-5-9-14(11)22-17(15)21)20(19-10)13-8-4-3-7-12(13)18/h2-9H,18H2,1H3

InChI_3D 1S/C17H13N3O2/c1-10-15-16(11-6-2-5-9-14(11)22-17(15)21)20(19-10)13-8-4-3-7-12(13)18/h2-9H,18H2,1H3

AuxInfo 1/0/N:17,1,3,2,4,5,7,6,8,15,9,12,11,13,10,14,16,20,18,19,21,22/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d7s11;d8s9;s9d10;s10;s10;s15;d15;s11s14s18;s12;d16;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s20;/rC:0,1.0056,0;-.0029,4.3383,0;.3036,5.2902,0;;.8679,1.5134,0;.6639,3.5931,0;1.2868,5.499,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.9636,4.7559,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;2.9418,4.9635,0;4.341,-.4975,0;2.6038,-.4989,0;-.4337,1.2543,0;-.492,4.2345,0;-.0315,5.6614,0;-.4327,-.2506,0;.8679,2.0134,0;.5086,3.1178,0;1.44,5.9749,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;3.0964,5.439,0;3.2763,4.5919,0;

Duplicates CHEMBL102240

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102240.sdf

Formula	C₁₇H₁₃N₃O₂
MW	291.31
InChIKey	BAPRFIAOIMSDCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.6037
PSA	74.05
MR	86.4824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.20466
PM7_Total_Energy_ev	-3410.88031
PM7_Electronic_Energy_ev	-24970.24114
PM7_Dipole_Debye	5.95366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	290.84
PM7_COSMO_Volue_cubic_ang	330.94
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.170892762810354
OPENEYE_Name	1-(2-aminophenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one
SMILES	c1ccc2c(c1)c3c(c(nn3c4ccccc4N)C)c(=O)o2
Canonical_SMILES	O=c1oc2ccccc2c2c1c(C)nn2c1ccccc1N
InChI	1/C17H13N3O2/c1-10-15-16(11-6-2-5-9-14(11)22-17(15)21)20(19-10)13-8-4-3-7-12(13)18/h2-9H,18H2,1H3
InChI_3D	1S/C17H13N3O2/c1-10-15-16(11-6-2-5-9-14(11)22-17(15)21)20(19-10)13-8-4-3-7-12(13)18/h2-9H,18H2,1H3
AuxInfo	1/0/N:17,1,3,2,4,5,7,6,8,15,9,12,11,13,10,14,16,20,18,19,21,22/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d7s11;d8s9;s9d10;s10;s10;s15;d15;s11s14s18;s12;d16;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s20;/rC:0,1.0056,0;-.0029,4.3383,0;.3036,5.2902,0;;.8679,1.5134,0;.6639,3.5931,0;1.2868,5.499,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.9636,4.7559,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;2.9418,4.9635,0;4.341,-.4975,0;2.6038,-.4989,0;-.4337,1.2543,0;-.492,4.2345,0;-.0315,5.6614,0;-.4327,-.2506,0;.8679,2.0134,0;.5086,3.1178,0;1.44,5.9749,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;3.0964,5.439,0;3.2763,4.5919,0;
Duplicates	CHEMBL102240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102240.sdf