CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197172_p7_t0 (2540028)

Formula C₁₂H₁₂N₅O

MW 242.26

InChIKey OIMAQEXDCLGSJT-IYVOBURUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.5876

PSA 90.22

MR 69.5191

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.36862

PM7_Total_Energy_ev -2852.25858

PM7_Electronic_Energy_ev -18788.49872

PM7_Dipole_Debye 13.92319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.531

PM7_LUMO_Energy_ev -5.686

PM7_COSMO_Area_square_ang 255.57

PM7_COSMO_Volue_cubic_ang 270.97

PM7_Electron_Affinity_ev 5.686

PM7_Ionization_Energy_ev 12.531

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -9.1085

PM7_Electronigativity_ev 9.1085

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 12.120492658875092

OPENEYE_Name 2,10-dimethyl-3,4-dihydro-[1,2,4]triazepino[6,5-c]cinnolin-1-ium-5-one

SMILES c1cc2c(cc1C)c3c(nn2)C(=O)NNC(=[NH+]3)C

Canonical_SMILES Cc1ccc2c(c1)c1[nH]c(C)[nH][nH]c(=O)c1nn2

InChI 1/C12H11N5O/c1-6-3-4-9-8(5-6)10-11(16-15-9)12(18)17-14-7(2)13-10/h3-5H,1-2H3,(H,13,14)(H,17,18)/p+1/fC12H12N5O/h13-14,17H/q+1

InChI_3D 1S/C12H12N5O/c1-6-3-4-9-8(5-6)10-11(16-15-9)12(18)17-14-7(2)13-10/h3-5,13-14H,1-2H3,(H,17,18)

AuxInfo 1/1/N:11,12,1,2,3,5,10,4,6,7,8,9,15,17,13,14,16,18/F:m/rA:30nCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;;s5;s10;s6;s8d13;s7d10;s9;s10s16;d9;s1;s2;s3;s11;s11;s11;s12;s12;s12;s16;s17;s15;/rC:;-.5,-.866,0;1.5,-.866,0;1,-1.7321,0;1,0,0;0,-1.7321,0;1.5,-2.5981,0;1,-3.4641,0;1.3653,-4.395,0;3.2219,-3.1292,0;1.5,.866,0;4.1528,-2.7639,0;-.5,-2.5981,0;0,-3.4641,0;2.4888,-2.449,0;2.3209,-4.6897,0;3.1472,-4.1264,0;.6852,-5.128,0;-.25,.433,0;-1,-.866,0;2,-.866,0;1.067,1.116,0;1.933,.616,0;1.75,1.299,0;3.9701,-2.2984,0;4.3354,-3.2293,0;4.6182,-2.5812,0;2.3954,-5.1841,0;3.5802,-4.3764,0;2.6362,-1.9712,0;

Duplicates CHEMBL5197172_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197172_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197172_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197172_p7_t0.sdf

Formula	C₁₂H₁₂N₅O
MW	242.26
InChIKey	OIMAQEXDCLGSJT-IYVOBURUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.5876
PSA	90.22
MR	69.5191
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.36862
PM7_Total_Energy_ev	-2852.25858
PM7_Electronic_Energy_ev	-18788.49872
PM7_Dipole_Debye	13.92319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.531
PM7_LUMO_Energy_ev	-5.686
PM7_COSMO_Area_square_ang	255.57
PM7_COSMO_Volue_cubic_ang	270.97
PM7_Electron_Affinity_ev	5.686
PM7_Ionization_Energy_ev	12.531
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-9.1085
PM7_Electronigativity_ev	9.1085
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	12.120492658875092
OPENEYE_Name	2,10-dimethyl-3,4-dihydro-[1,2,4]triazepino[6,5-c]cinnolin-1-ium-5-one
SMILES	c1cc2c(cc1C)c3c(nn2)C(=O)NNC(=[NH+]3)C
Canonical_SMILES	Cc1ccc2c(c1)c1[nH]c(C)[nH][nH]c(=O)c1nn2
InChI	1/C12H11N5O/c1-6-3-4-9-8(5-6)10-11(16-15-9)12(18)17-14-7(2)13-10/h3-5H,1-2H3,(H,13,14)(H,17,18)/p+1/fC12H12N5O/h13-14,17H/q+1
InChI_3D	1S/C12H12N5O/c1-6-3-4-9-8(5-6)10-11(16-15-9)12(18)17-14-7(2)13-10/h3-5,13-14H,1-2H3,(H,17,18)
AuxInfo	1/1/N:11,12,1,2,3,5,10,4,6,7,8,9,15,17,13,14,16,18/F:m/rA:30nCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;;s5;s10;s6;s8d13;s7d10;s9;s10s16;d9;s1;s2;s3;s11;s11;s11;s12;s12;s12;s16;s17;s15;/rC:;-.5,-.866,0;1.5,-.866,0;1,-1.7321,0;1,0,0;0,-1.7321,0;1.5,-2.5981,0;1,-3.4641,0;1.3653,-4.395,0;3.2219,-3.1292,0;1.5,.866,0;4.1528,-2.7639,0;-.5,-2.5981,0;0,-3.4641,0;2.4888,-2.449,0;2.3209,-4.6897,0;3.1472,-4.1264,0;.6852,-5.128,0;-.25,.433,0;-1,-.866,0;2,-.866,0;1.067,1.116,0;1.933,.616,0;1.75,1.299,0;3.9701,-2.2984,0;4.3354,-3.2293,0;4.6182,-2.5812,0;2.3954,-5.1841,0;3.5802,-4.3764,0;2.6362,-1.9712,0;
Duplicates	CHEMBL5197172_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197172_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197172_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197172_p7_t0.sdf