CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100796 (838)

Formula C₁₉H₁₆N₂O₂

MW 304.35

InChIKey DPACBXJZGCKSGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

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 3.82

logP 4.0571

PSA 48.03

MR 92.01

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.71564

PM7_Total_Energy_ev -3511.29549

PM7_Electronic_Energy_ev -26434.79316

PM7_Dipole_Debye 6.25745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 321.17

PM7_COSMO_Volue_cubic_ang 358.1

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.338017289247855

OPENEYE_Name 1-(3,5-dimethylphenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one

SMILES c1ccc2c(c1)c3c(c(nn3c4cc(cc(c4)C)C)C)c(=O)o2

Canonical_SMILES Cc1cc(C)cc(c1)n1nc(c2c1c1ccccc1oc2=O)C

InChI 1/C19H16N2O2/c1-11-8-12(2)10-14(9-11)21-18-15-6-4-5-7-16(15)23-19(22)17(18)13(3)20-21/h4-10H,1-3H3

InChI_3D 1S/C19H16N2O2/c1-11-8-12(2)10-14(9-11)21-18-15-6-4-5-7-16(15)23-19(22)17(18)13(3)20-21/h4-10H,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,6,7,10,11,15,12,8,13,9,14,16,20,21,22,23/E:(1,2)(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;;d5s6;s5d7;d6s7;d4s8;s8d9;s9;s9;s10;s11;s15;d15;s12s14s20;d16;s13s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;.8068,4.7412,0;1.1622,3.0428,0;2.4552,4.1997,0;1.7358,1.0056,0;3.4726,1.0054,0;.492,3.792,0;1.785,4.9488,0;2.1472,3.2429,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;-.4871,3.5886,0;2.0957,5.8993,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;2.6038,-.4989,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;.4734,5.1138,0;1.0048,2.5683,0;2.9443,4.3035,0;-.5888,4.0781,0;-.3854,3.099,0;-.9767,3.4869,0;2.5709,5.744,0;1.6204,6.0547,0;2.251,6.3746,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;

Duplicates CHEMBL100796

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100796.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100796.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100796.sdf

Formula	C₁₉H₁₆N₂O₂
MW	304.35
InChIKey	DPACBXJZGCKSGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
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	3.82
logP	4.0571
PSA	48.03
MR	92.01
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.71564
PM7_Total_Energy_ev	-3511.29549
PM7_Electronic_Energy_ev	-26434.79316
PM7_Dipole_Debye	6.25745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	321.17
PM7_COSMO_Volue_cubic_ang	358.1
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.338017289247855
OPENEYE_Name	1-(3,5-dimethylphenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one
SMILES	c1ccc2c(c1)c3c(c(nn3c4cc(cc(c4)C)C)C)c(=O)o2
Canonical_SMILES	Cc1cc(C)cc(c1)n1nc(c2c1c1ccccc1oc2=O)C
InChI	1/C19H16N2O2/c1-11-8-12(2)10-14(9-11)21-18-15-6-4-5-7-16(15)23-19(22)17(18)13(3)20-21/h4-10H,1-3H3
InChI_3D	1S/C19H16N2O2/c1-11-8-12(2)10-14(9-11)21-18-15-6-4-5-7-16(15)23-19(22)17(18)13(3)20-21/h4-10H,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,6,7,10,11,15,12,8,13,9,14,16,20,21,22,23/E:(1,2)(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;;d5s6;s5d7;d6s7;d4s8;s8d9;s9;s9;s10;s11;s15;d15;s12s14s20;d16;s13s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;.8068,4.7412,0;1.1622,3.0428,0;2.4552,4.1997,0;1.7358,1.0056,0;3.4726,1.0054,0;.492,3.792,0;1.785,4.9488,0;2.1472,3.2429,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;-.4871,3.5886,0;2.0957,5.8993,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;2.6038,-.4989,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;.4734,5.1138,0;1.0048,2.5683,0;2.9443,4.3035,0;-.5888,4.0781,0;-.3854,3.099,0;-.9767,3.4869,0;2.5709,5.744,0;1.6204,6.0547,0;2.251,6.3746,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;
Duplicates	CHEMBL100796
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100796.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100796.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100796.sdf