CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197753 (2540647)

Formula C₁₃H₁₂N₄O

MW 240.26

InChIKey GQNUGNULMULJLY-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.3486

PSA 73.83

MR 69.7044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.03332

PM7_Total_Energy_ev -2798.03596

PM7_Electronic_Energy_ev -17537.53981

PM7_Dipole_Debye 3.78925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 266.95

PM7_COSMO_Volue_cubic_ang 279.2

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.354063116550968

OPENEYE_Name 4-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]phenol

SMILES c1cc(ccc1CNc2c3cc[nH]c3ncn2)O

Canonical_SMILES Oc1ccc(cc1)CNc1ncnc2c1cc[nH]2

InChI 1/C13H12N4O/c18-10-3-1-9(2-4-10)7-15-13-11-5-6-14-12(11)16-8-17-13/h1-6,8,18H,7H2,(H2,14,15,16,17)/f/h14-15H

InChI_3D 1S/C13H12N4O/c18-10-3-1-9(2-4-10)7-15-13-11-5-6-14-12(11)16-8-17-13/h1-6,8,18H,7H2,(H2,14,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,13,7,9,10,8,11,12,16,17,14,15,18/E:(1,2)(3,4)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;s9;d7s11;s7d12;s6s11;s12s13;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s16;s17;s18;/rC:-4.4224,1.6944,0;-3.5549,3.1969,0;-5.293,2.197,0;-4.4255,3.6995,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5579,2.1969,0;-5.2989,3.2021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-6.1649,3.7021,0;-4.4217,1.1944,0;-3.1216,3.4463,0;-5.7253,1.9457,0;-4.424,4.1995,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;-6.5979,3.4521,0;

Duplicates CHEMBL5197753

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197753.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197753.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197753.sdf

Formula	C₁₃H₁₂N₄O
MW	240.26
InChIKey	GQNUGNULMULJLY-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.3486
PSA	73.83
MR	69.7044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.03332
PM7_Total_Energy_ev	-2798.03596
PM7_Electronic_Energy_ev	-17537.53981
PM7_Dipole_Debye	3.78925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	266.95
PM7_COSMO_Volue_cubic_ang	279.2
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.354063116550968
OPENEYE_Name	4-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]phenol
SMILES	c1cc(ccc1CNc2c3cc[nH]c3ncn2)O
Canonical_SMILES	Oc1ccc(cc1)CNc1ncnc2c1cc[nH]2
InChI	1/C13H12N4O/c18-10-3-1-9(2-4-10)7-15-13-11-5-6-14-12(11)16-8-17-13/h1-6,8,18H,7H2,(H2,14,15,16,17)/f/h14-15H
InChI_3D	1S/C13H12N4O/c18-10-3-1-9(2-4-10)7-15-13-11-5-6-14-12(11)16-8-17-13/h1-6,8,18H,7H2,(H2,14,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,13,7,9,10,8,11,12,16,17,14,15,18/E:(1,2)(3,4)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;s9;d7s11;s7d12;s6s11;s12s13;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s16;s17;s18;/rC:-4.4224,1.6944,0;-3.5549,3.1969,0;-5.293,2.197,0;-4.4255,3.6995,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5579,2.1969,0;-5.2989,3.2021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-6.1649,3.7021,0;-4.4217,1.1944,0;-3.1216,3.4463,0;-5.7253,1.9457,0;-4.424,4.1995,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;-6.5979,3.4521,0;
Duplicates	CHEMBL5197753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197753.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197753.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197753.sdf