CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187953 (2529889)

Formula C₁₂H₁₃N₃O

MW 215.25

InChIKey RTOFFGSLFXJUGM-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.7664

PSA 46.92

MR 62.9097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.90513

PM7_Total_Energy_ev -2501.66461

PM7_Electronic_Energy_ev -15449.3775

PM7_Dipole_Debye 3.1416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 254.47

PM7_COSMO_Volue_cubic_ang 267.83

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.5307446472019466

OPENEYE_Name ~{N}-[(1-methylindazol-6-yl)methyl]prop-2-enamide

SMILES c1cc(cc2c1cnn2C)CNC(=O)C=C

Canonical_SMILES C=CC(=O)NCc1ccc2c(c1)n(C)nc2

InChI 1/C12H13N3O/c1-3-12(16)13-7-9-4-5-10-8-14-15(2)11(10)6-9/h3-6,8H,1,7H2,2H3,(H,13,16)/f/h13H

InChI_3D 1S/C12H13N3O/c1-3-12(16)13-7-9-4-5-10-8-14-15(2)11(10)6-9/h3-6,8H,1,7H2,2H3,(H,13,16)

AuxInfo 1/1/N:8,11,9,2,1,3,12,4,6,5,7,10,15,13,14,16/F:m/rA:29nCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;s1s4;s2d3;s3d5;;d8;s9;;s6;d4;s7s11s13;s10s12;d10;s1;s2;s3;s4;s8;s8;s9;s11;s11;s11;s12;s12;s15;/rC:.868,-.4979,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-2.6083,4.4982,0;-2.6053,3.4982,0;-1.7379,3.0008,0;3.0029,2.2678,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-1.735,2.0008,0;-.8733,3.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-3.042,4.747,0;-2.176,4.7495,0;-3.0376,3.247,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-1.1162,1.0695,0;-.6187,1.937,0;-2.1672,1.7495,0;

Duplicates CHEMBL5187953

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187953.sdf

Formula	C₁₂H₁₃N₃O
MW	215.25
InChIKey	RTOFFGSLFXJUGM-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.7664
PSA	46.92
MR	62.9097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.90513
PM7_Total_Energy_ev	-2501.66461
PM7_Electronic_Energy_ev	-15449.3775
PM7_Dipole_Debye	3.1416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	254.47
PM7_COSMO_Volue_cubic_ang	267.83
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.5307446472019466
OPENEYE_Name	~{N}-[(1-methylindazol-6-yl)methyl]prop-2-enamide
SMILES	c1cc(cc2c1cnn2C)CNC(=O)C=C
Canonical_SMILES	C=CC(=O)NCc1ccc2c(c1)n(C)nc2
InChI	1/C12H13N3O/c1-3-12(16)13-7-9-4-5-10-8-14-15(2)11(10)6-9/h3-6,8H,1,7H2,2H3,(H,13,16)/f/h13H
InChI_3D	1S/C12H13N3O/c1-3-12(16)13-7-9-4-5-10-8-14-15(2)11(10)6-9/h3-6,8H,1,7H2,2H3,(H,13,16)
AuxInfo	1/1/N:8,11,9,2,1,3,12,4,6,5,7,10,15,13,14,16/F:m/rA:29nCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;s1s4;s2d3;s3d5;;d8;s9;;s6;d4;s7s11s13;s10s12;d10;s1;s2;s3;s4;s8;s8;s9;s11;s11;s11;s12;s12;s15;/rC:.868,-.4979,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-2.6083,4.4982,0;-2.6053,3.4982,0;-1.7379,3.0008,0;3.0029,2.2678,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-1.735,2.0008,0;-.8733,3.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-3.042,4.747,0;-2.176,4.7495,0;-3.0376,3.247,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-1.1162,1.0695,0;-.6187,1.937,0;-2.1672,1.7495,0;
Duplicates	CHEMBL5187953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187953.sdf