CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111477_p0 (12510)

Formula C₂₀H₁₄N₄O

MW 326.36

InChIKey UYBWDRPVFJJAOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 3.4554

PSA 58.98

MR 97.9145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.28914

PM7_Total_Energy_ev -3683.1083

PM7_Electronic_Energy_ev -29340.92132

PM7_Dipole_Debye 7.4208

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -2.016

PM7_COSMO_Area_square_ang 314.31

PM7_COSMO_Volue_cubic_ang 370.44

PM7_Electron_Affinity_ev 2.016

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 6.244

PM7_Global_Hardness_ev 3.122

PM7_Global_Softness_ev 0.3203074951953876

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -0.7805

PM7_Electrophilicity_ev 4.227905829596413

OPENEYE_Name 3-(dimethylamino)-6,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one

SMILES c1ccc2c(c1)c3ccnc4c3c(n2)-c5c(ccnc5C4=O)N(C)C

Canonical_SMILES CN(c1ccnc2c1c1nc3ccccc3c3c1c(C2=O)ncc3)C

InChI 1/C20H14N4O/c1-24(2)14-8-10-22-19-16(14)17-15-12(7-9-21-18(15)20(19)25)11-5-3-4-6-13(11)23-17/h3-10H,1-2H3

InChI_3D 1S/C20H14N4O/c1-24(2)14-8-10-22-19-16(14)17-15-12(7-9-21-18(15)20(19)25)11-5-3-4-6-13(11)23-17/h3-10H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,21,22,23,24,25/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11s12;s11;s12;s16s17;;;s7d16;s8d17;s13d15;s14s19s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;/rC:5.2556,4.0941,0;4.3727,4.5991,0;5.2592,3.0689,0;3.494,4.0896,0;5.2514,1.0465,0;-.008,1.0179,0;5.2584,.0391,0;;4.3749,2.5587,0;4.378,1.5454,0;3.5029,1.0386,0;1.7465,1.0263,0;3.4925,3.0684,0;.868,1.5286,0;2.618,1.5412,0;3.5149,.0238,0;1.7495,.0122,0;2.6343,-.4904,0;1.7246,3.7822,0;-.0075,3.7749,0;4.3822,-.4739,0;.8792,-.4977,0;2.6127,2.5591,0;.8606,3.2786,0;2.6403,-1.4904,0;5.6877,4.3457,0;4.3712,5.0991,0;5.6926,2.8196,0;3.0609,4.3395,0;5.683,1.299,0;-.4425,1.2653,0;5.693,-.2081,0;-.431,-.2535,0;1.9764,3.3503,0;1.4727,4.2142,0;2.1565,4.034,0;.2407,4.209,0;-.2557,3.3409,0;-.4415,4.0231,0;

Duplicates CHEMBL111477_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111477_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111477_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111477_p0.sdf

Formula	C₂₀H₁₄N₄O
MW	326.36
InChIKey	UYBWDRPVFJJAOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	3.4554
PSA	58.98
MR	97.9145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.28914
PM7_Total_Energy_ev	-3683.1083
PM7_Electronic_Energy_ev	-29340.92132
PM7_Dipole_Debye	7.4208
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-2.016
PM7_COSMO_Area_square_ang	314.31
PM7_COSMO_Volue_cubic_ang	370.44
PM7_Electron_Affinity_ev	2.016
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	6.244
PM7_Global_Hardness_ev	3.122
PM7_Global_Softness_ev	0.3203074951953876
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-0.7805
PM7_Electrophilicity_ev	4.227905829596413
OPENEYE_Name	3-(dimethylamino)-6,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
SMILES	c1ccc2c(c1)c3ccnc4c3c(n2)-c5c(ccnc5C4=O)N(C)C
Canonical_SMILES	CN(c1ccnc2c1c1nc3ccccc3c3c1c(C2=O)ncc3)C
InChI	1/C20H14N4O/c1-24(2)14-8-10-22-19-16(14)17-15-12(7-9-21-18(15)20(19)25)11-5-3-4-6-13(11)23-17/h3-10H,1-2H3
InChI_3D	1S/C20H14N4O/c1-24(2)14-8-10-22-19-16(14)17-15-12(7-9-21-18(15)20(19)25)11-5-3-4-6-13(11)23-17/h3-10H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,21,22,23,24,25/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11s12;s11;s12;s16s17;;;s7d16;s8d17;s13d15;s14s19s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;/rC:5.2556,4.0941,0;4.3727,4.5991,0;5.2592,3.0689,0;3.494,4.0896,0;5.2514,1.0465,0;-.008,1.0179,0;5.2584,.0391,0;;4.3749,2.5587,0;4.378,1.5454,0;3.5029,1.0386,0;1.7465,1.0263,0;3.4925,3.0684,0;.868,1.5286,0;2.618,1.5412,0;3.5149,.0238,0;1.7495,.0122,0;2.6343,-.4904,0;1.7246,3.7822,0;-.0075,3.7749,0;4.3822,-.4739,0;.8792,-.4977,0;2.6127,2.5591,0;.8606,3.2786,0;2.6403,-1.4904,0;5.6877,4.3457,0;4.3712,5.0991,0;5.6926,2.8196,0;3.0609,4.3395,0;5.683,1.299,0;-.4425,1.2653,0;5.693,-.2081,0;-.431,-.2535,0;1.9764,3.3503,0;1.4727,4.2142,0;2.1565,4.034,0;.2407,4.209,0;-.2557,3.3409,0;-.4415,4.0231,0;
Duplicates	CHEMBL111477_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111477_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111477_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111477_p0.sdf