CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102071 (2235)

Formula C₁₇H₁₂N₂O₂

MW 276.29

InChIKey VJSRCIFAUSKZHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.4403

PSA 48.03

MR 82.078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.50861

PM7_Total_Energy_ev -3211.24478

PM7_Electronic_Energy_ev -22117.17997

PM7_Dipole_Debye 4.42911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 287.3

PM7_COSMO_Volue_cubic_ang 313.43

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.06587756097561

OPENEYE_Name 3-methyl-2-phenyl-chromeno[4,3-c]pyrazol-4-one

SMILES c1ccc(cc1)n2c(c3c(n2)c4ccccc4oc3=O)C

Canonical_SMILES O=c1oc2ccccc2c2c1c(C)n(n2)c1ccccc1

InChI 1/C17H12N2O2/c1-11-15-16(18-19(11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)21-17(15)20/h2-10H,1H3

InChI_3D 1S/C17H12N2O2/c1-11-15-16(18-19(11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)21-17(15)20/h2-10H,1H3

AuxInfo 1/0/N:17,1,3,4,2,5,7,8,6,9,15,12,10,13,11,14,16,18,19,20,21/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s10s11;d11;s11;s15;d14;s12s15s18;d16;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;/rC:5.3305,5.2021,0;0,1.0056,0;5.8303,4.3359,0;4.3305,5.2083,0;;.8679,1.5134,0;5.3249,3.467,0;3.8251,4.3393,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;4.3198,3.4643,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;2.814,2.4976,0;3.817,2.5999,0;4.341,-.4975,0;2.6038,-.4989,0;5.5819,5.6344,0;-.4337,1.2543,0;6.3303,4.3351,0;4.0826,5.6424,0;-.4327,-.2506,0;.8679,2.0134,0;5.5748,3.034,0;3.3252,4.3424,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;

Duplicates CHEMBL102071

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102071.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102071.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102071.sdf

Formula	C₁₇H₁₂N₂O₂
MW	276.29
InChIKey	VJSRCIFAUSKZHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.4403
PSA	48.03
MR	82.078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.50861
PM7_Total_Energy_ev	-3211.24478
PM7_Electronic_Energy_ev	-22117.17997
PM7_Dipole_Debye	4.42911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	287.3
PM7_COSMO_Volue_cubic_ang	313.43
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.06587756097561
OPENEYE_Name	3-methyl-2-phenyl-chromeno[4,3-c]pyrazol-4-one
SMILES	c1ccc(cc1)n2c(c3c(n2)c4ccccc4oc3=O)C
Canonical_SMILES	O=c1oc2ccccc2c2c1c(C)n(n2)c1ccccc1
InChI	1/C17H12N2O2/c1-11-15-16(18-19(11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)21-17(15)20/h2-10H,1H3
InChI_3D	1S/C17H12N2O2/c1-11-15-16(18-19(11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)21-17(15)20/h2-10H,1H3
AuxInfo	1/0/N:17,1,3,4,2,5,7,8,6,9,15,12,10,13,11,14,16,18,19,20,21/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s10s11;d11;s11;s15;d14;s12s15s18;d16;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;/rC:5.3305,5.2021,0;0,1.0056,0;5.8303,4.3359,0;4.3305,5.2083,0;;.8679,1.5134,0;5.3249,3.467,0;3.8251,4.3393,0;.8679,-.4978,0;1.7358,1.0056,0;3.4726,1.0054,0;4.3198,3.4643,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;2.814,2.4976,0;3.817,2.5999,0;4.341,-.4975,0;2.6038,-.4989,0;5.5819,5.6344,0;-.4337,1.2543,0;6.3303,4.3351,0;4.0826,5.6424,0;-.4327,-.2506,0;.8679,2.0134,0;5.5748,3.034,0;3.3252,4.3424,0;.8677,-.9978,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;
Duplicates	CHEMBL102071
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102071.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102071.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102071.sdf