CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190603 (2532841)

Formula C₁₂H₁₁N₃O₂

MW 229.24

InChIKey SUCRXNHSPRVXHR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.4234

PSA 59.91

MR 65.6137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.3876

PM7_Total_Energy_ev -2770.25146

PM7_Electronic_Energy_ev -17266.50108

PM7_Dipole_Debye 2.98766

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 242.12

PM7_COSMO_Volue_cubic_ang 257.53

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 2.9433598419444813

OPENEYE_Name 8-methoxy-5-methyl-3~{H}-pyridazino[4,5-b]indol-4-one

SMILES c1cc(cc2c1n(c3c2cn[nH]c3=O)C)OC

Canonical_SMILES COc1ccc2c(c1)c1cn[nH]c(=O)c1n2C

InChI 1/C12H11N3O2/c1-15-10-4-3-7(17-2)5-8(10)9-6-13-14-12(16)11(9)15/h3-6H,1-2H3,(H,14,16)/f/h14H

InChI_3D 1S/C12H11N3O2/c1-15-10-4-3-7(17-2)5-8(10)9-6-13-14-12(16)11(9)15/h3-6H,1-2H3,(H,14,16)

AuxInfo 1/1/N:11,12,2,1,3,9,7,4,5,6,8,10,13,15,14,16,17/F:m/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;s8;;;d9;s6s8s11;s10s13;d10;s7s12;s1;s2;s3;s9;s11;s11;s11;s12;s12;s12;s15;/rC:-.6715,.7607,0;;-1.3124,-1.1604,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-2.4782,2.1478,0;.0239,-2.658,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;.3417,-1.7098,0;-.5139,1.2352,0;.49,.0996,0;-1.4713,-1.6345,0;-3.4989,-1.6252,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-2.4789,2.6478,0;-.4501,-2.4991,0;.498,-2.8169,0;-.1349,-3.132,0;-5.4318,.1328,0;

Duplicates CHEMBL5190603

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190603.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190603.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190603.sdf

Formula	C₁₂H₁₁N₃O₂
MW	229.24
InChIKey	SUCRXNHSPRVXHR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.4234
PSA	59.91
MR	65.6137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.3876
PM7_Total_Energy_ev	-2770.25146
PM7_Electronic_Energy_ev	-17266.50108
PM7_Dipole_Debye	2.98766
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	242.12
PM7_COSMO_Volue_cubic_ang	257.53
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	2.9433598419444813
OPENEYE_Name	8-methoxy-5-methyl-3~{H}-pyridazino[4,5-b]indol-4-one
SMILES	c1cc(cc2c1n(c3c2cn[nH]c3=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)c1cn[nH]c(=O)c1n2C
InChI	1/C12H11N3O2/c1-15-10-4-3-7(17-2)5-8(10)9-6-13-14-12(16)11(9)15/h3-6H,1-2H3,(H,14,16)/f/h14H
InChI_3D	1S/C12H11N3O2/c1-15-10-4-3-7(17-2)5-8(10)9-6-13-14-12(16)11(9)15/h3-6H,1-2H3,(H,14,16)
AuxInfo	1/1/N:11,12,2,1,3,9,7,4,5,6,8,10,13,15,14,16,17/F:m/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;s8;;;d9;s6s8s11;s10s13;d10;s7s12;s1;s2;s3;s9;s11;s11;s11;s12;s12;s12;s15;/rC:-.6715,.7607,0;;-1.3124,-1.1604,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-2.4782,2.1478,0;.0239,-2.658,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;.3417,-1.7098,0;-.5139,1.2352,0;.49,.0996,0;-1.4713,-1.6345,0;-3.4989,-1.6252,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-2.4789,2.6478,0;-.4501,-2.4991,0;.498,-2.8169,0;-.1349,-3.132,0;-5.4318,.1328,0;
Duplicates	CHEMBL5190603
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190603.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190603.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190603.sdf