CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199655 (2542642)

Formula C₁₅H₁₀N₄O

MW 262.27

InChIKey DOAAUCBISZHYHH-KMRUDUCGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.0635

PSA 84.66

MR 76.9956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.13201

PM7_Total_Energy_ev -3015.92542

PM7_Electronic_Energy_ev -20439.05

PM7_Dipole_Debye 5.16273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 261.55

PM7_COSMO_Volue_cubic_ang 286.97

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -5.2735

PM7_Electronigativity_ev 5.2735

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.7084680957460994

OPENEYE_Name 3~{H}-pyrazolo[4,5-a]phenanthridine-5-carboxamide

SMILES c1ccc2c(c1)cnc3c2c4cn[nH]c4cc3C(=O)N

Canonical_SMILES NC(=O)c1cc2[nH]ncc2c2c1ncc1c2cccc1

InChI 1/C15H10N4O/c16-15(20)10-5-12-11(7-18-19-12)13-9-4-2-1-3-8(9)6-17-14(10)13/h1-7H,(H2,16,20)(H,18,19)/f/h19H,16H2

InChI_3D 1S/C15H10N4O/c16-15(20)10-5-12-11(7-18-19-12)13-9-4-2-1-3-8(9)6-17-14(10)13/h1-7H,(H2,16,20)(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,14,11,13,15,19,16,17,18,20/F:m/rA:30nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:d1;s1;s2;;;;d3s6;d4s8;s7;s9s10;d5;d11s12;s5d10;s12;d6s13;d7;s14s17;s15;d15;s1;s2;s3;s4;s5;s6;s7;s18;s19;s19;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;2.5,4.3301,0;2.5,.866,0;.0219,3.672,0;1.5,.866,0;1,1.7321,0;1,3.4641,0;1.5,2.5981,0;3,3.4641,0;2.5,2.5981,0;1.5,4.3301,0;4,3.4641,0;3,1.732,0;-.0827,4.6665,0;.8309,5.0733,0;4.5,2.5981,0;4.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,4.7631,0;2.75,.433,0;-.3497,3.3374,0;.9348,5.5623,0;4.25,2.1651,0;5,2.5981,0;

Duplicates CHEMBL5199655

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199655.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199655.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199655.sdf

Formula	C₁₅H₁₀N₄O
MW	262.27
InChIKey	DOAAUCBISZHYHH-KMRUDUCGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.0635
PSA	84.66
MR	76.9956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.13201
PM7_Total_Energy_ev	-3015.92542
PM7_Electronic_Energy_ev	-20439.05
PM7_Dipole_Debye	5.16273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	261.55
PM7_COSMO_Volue_cubic_ang	286.97
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-5.2735
PM7_Electronigativity_ev	5.2735
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.7084680957460994
OPENEYE_Name	3~{H}-pyrazolo[4,5-a]phenanthridine-5-carboxamide
SMILES	c1ccc2c(c1)cnc3c2c4cn[nH]c4cc3C(=O)N
Canonical_SMILES	NC(=O)c1cc2[nH]ncc2c2c1ncc1c2cccc1
InChI	1/C15H10N4O/c16-15(20)10-5-12-11(7-18-19-12)13-9-4-2-1-3-8(9)6-17-14(10)13/h1-7H,(H2,16,20)(H,18,19)/f/h19H,16H2
InChI_3D	1S/C15H10N4O/c16-15(20)10-5-12-11(7-18-19-12)13-9-4-2-1-3-8(9)6-17-14(10)13/h1-7H,(H2,16,20)(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,14,11,13,15,19,16,17,18,20/F:m/rA:30nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:d1;s1;s2;;;;d3s6;d4s8;s7;s9s10;d5;d11s12;s5d10;s12;d6s13;d7;s14s17;s15;d15;s1;s2;s3;s4;s5;s6;s7;s18;s19;s19;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;2.5,4.3301,0;2.5,.866,0;.0219,3.672,0;1.5,.866,0;1,1.7321,0;1,3.4641,0;1.5,2.5981,0;3,3.4641,0;2.5,2.5981,0;1.5,4.3301,0;4,3.4641,0;3,1.732,0;-.0827,4.6665,0;.8309,5.0733,0;4.5,2.5981,0;4.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,4.7631,0;2.75,.433,0;-.3497,3.3374,0;.9348,5.5623,0;4.25,2.1651,0;5,2.5981,0;
Duplicates	CHEMBL5199655
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199655.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199655.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199655.sdf