CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197890 (2540794)

Formula C₁₇H₁₆N₄O

MW 292.34

InChIKey CFOMNHYLVNNAPI-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.1865

PSA 87.05

MR 86.8098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.7249

PM7_Total_Energy_ev -3343.40945

PM7_Electronic_Energy_ev -23777.62428

PM7_Dipole_Debye 2.14201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 317.21

PM7_COSMO_Volue_cubic_ang 351.1

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.3735326429536245

OPENEYE_Name 5-[(4-phenoxyphenyl)methyl]pyrimidine-2,4-diamine

SMILES c1ccc(cc1)Oc2ccc(cc2)Cc3cnc(nc3N)N

Canonical_SMILES Nc1ncc(c(n1)N)Cc1ccc(cc1)Oc1ccccc1

InChI 1/C17H16N4O/c18-16-13(11-20-17(19)21-16)10-12-6-8-15(9-7-12)22-14-4-2-1-3-5-14/h1-9,11H,10H2,(H4,18,19,20,21)/f/h18-19H2

InChI_3D 1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)10-12-6-8-15(9-7-12)22-14-4-2-1-3-5-14/h1-9,11H,10H2,(H4,18,19,20,21)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,17,10,11,12,13,14,15,16,20,21,18,19,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d10;d6s7;s8d9;s12;;s11s12;s10d16;d15s16;s15;s16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s20;s20;s21;s21;/rC:-7.5949,-.6355,0;-6.731,-.1318,0;-7.5964,-1.6355,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-5.8597,-.6332,0;-6.7252,-2.1369,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;0,1.0051,0;-1.7307,-1.0024,0;;-5.8524,-1.6383,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.3357,-2.5112,0;-8.0282,-.3861,0;-6.7324,.3682,0;-8.0294,-1.8855,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-5.4278,-.3813,0;-6.7259,-2.6369,0;-2.594,-3.0062,0;-3.8984,-.7542,0;-.4337,1.2538,0;-1.1159,-.0685,0;-.6147,-.9339,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5197890

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197890.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197890.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197890.sdf

Formula	C₁₇H₁₆N₄O
MW	292.34
InChIKey	CFOMNHYLVNNAPI-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.1865
PSA	87.05
MR	86.8098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.7249
PM7_Total_Energy_ev	-3343.40945
PM7_Electronic_Energy_ev	-23777.62428
PM7_Dipole_Debye	2.14201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	317.21
PM7_COSMO_Volue_cubic_ang	351.1
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.3735326429536245
OPENEYE_Name	5-[(4-phenoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)Oc2ccc(cc2)Cc3cnc(nc3N)N
Canonical_SMILES	Nc1ncc(c(n1)N)Cc1ccc(cc1)Oc1ccccc1
InChI	1/C17H16N4O/c18-16-13(11-20-17(19)21-16)10-12-6-8-15(9-7-12)22-14-4-2-1-3-5-14/h1-9,11H,10H2,(H4,18,19,20,21)/f/h18-19H2
InChI_3D	1S/C17H16N4O/c18-16-13(11-20-17(19)21-16)10-12-6-8-15(9-7-12)22-14-4-2-1-3-5-14/h1-9,11H,10H2,(H4,18,19,20,21)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,17,10,11,12,13,14,15,16,20,21,18,19,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d10;d6s7;s8d9;s12;;s11s12;s10d16;d15s16;s15;s16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s20;s20;s21;s21;/rC:-7.5949,-.6355,0;-6.731,-.1318,0;-7.5964,-1.6355,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-5.8597,-.6332,0;-6.7252,-2.1369,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;0,1.0051,0;-1.7307,-1.0024,0;;-5.8524,-1.6383,0;-3.4703,-2.01,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.3357,-2.5112,0;-8.0282,-.3861,0;-6.7324,.3682,0;-8.0294,-1.8855,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-5.4278,-.3813,0;-6.7259,-2.6369,0;-2.594,-3.0062,0;-3.8984,-.7542,0;-.4337,1.2538,0;-1.1159,-.0685,0;-.6147,-.9339,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5197890
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197890.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197890.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197890.sdf