CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177603 (93865)

Formula C₂₁H₂₅N₅O₂

MW 379.46

InChIKey GJCSPRIRQYWXRW-DXAUXPAJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.9755

PSA 92.79

MR 109.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.69217

PM7_Total_Energy_ev -4438.07512

PM7_Electronic_Energy_ev -40045.71563

PM7_Dipole_Debye 2.31831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 351.73

PM7_COSMO_Volue_cubic_ang 484.92

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.4514263362265876

OPENEYE_Name 2-[4-(3-methoxy-2-pyridyl)butylamino]-5-[(6-methyl-3-pyridyl)methyl]-1~{H}-pyrimidin-6-one

SMILES c1cc(c(nc1)CCCCNc2ncc(c(=O)[nH]2)Cc3ccc(nc3)C)OC

Canonical_SMILES COc1cccnc1CCCCNc1ncc(c(=O)[nH]1)Cc1ccc(nc1)C

InChI 1/C21H25N5O2/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27)/f/h23,26H

InChI_3D 1S/C21H25N5O2/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27)

AuxInfo 1/1/N:15,16,19,20,1,18,3,4,2,21,5,17,6,11,9,7,12,10,8,13,14,22,26,23,24,25,27,28/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;s3;s4;d8;;d11;s12;;s9;;s7s12;s10;s18;s19;s20;d5s10;s6d9;s11d14;s13s14;s14s21;d13;s8s16;s1;s2;s3;s4;s5;s6;s11;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-.8675,.4975,0;10.4068,1.9896,0;;11.2757,1.4945,0;-.8675,1.5027,0;9.5435,.4845,0;9.5407,1.4897,0;.8675,.4975,0;11.2785,.4893,0;.8675,1.5027,0;7.8046,3.4874,0;7.8073,2.4874,0;6.9368,1.9849,0;6.0695,3.4874,0;12.1473,-.0057,0;1.7313,-1.0038,0;8.674,1.9886,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;4.3375,3.4925,0;0,2.0104,0;10.4124,-.0208,0;6.94,3.9899,0;6.0637,2.4824,0;5.205,3.9899,0;6.9397,.9849,0;1.7328,-.0038,0;-1.3001,.2469,0;10.4054,2.4896,0;0,-.5,0;11.7076,1.7464,0;-1.3012,1.7514,0;9.1104,.2346,0;8.2376,3.7374,0;12.3949,.4287,0;11.8998,-.4401,0;12.5818,-.2532,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;8.4246,1.5552,0;8.9234,2.4219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.2213,3.4288,0;3.7187,2.5613,0;4.0888,3.9262,0;4.5862,3.0587,0;5.6306,2.2324,0;5.2065,4.4899,0;

Duplicates ChEBI177603

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177603.sdf

Formula	C₂₁H₂₅N₅O₂
MW	379.46
InChIKey	GJCSPRIRQYWXRW-DXAUXPAJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.9755
PSA	92.79
MR	109.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.69217
PM7_Total_Energy_ev	-4438.07512
PM7_Electronic_Energy_ev	-40045.71563
PM7_Dipole_Debye	2.31831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	351.73
PM7_COSMO_Volue_cubic_ang	484.92
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.4514263362265876
OPENEYE_Name	2-[4-(3-methoxy-2-pyridyl)butylamino]-5-[(6-methyl-3-pyridyl)methyl]-1~{H}-pyrimidin-6-one
SMILES	c1cc(c(nc1)CCCCNc2ncc(c(=O)[nH]2)Cc3ccc(nc3)C)OC
Canonical_SMILES	COc1cccnc1CCCCNc1ncc(c(=O)[nH]1)Cc1ccc(nc1)C
InChI	1/C21H25N5O2/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27)/f/h23,26H
InChI_3D	1S/C21H25N5O2/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27)
AuxInfo	1/1/N:15,16,19,20,1,18,3,4,2,21,5,17,6,11,9,7,12,10,8,13,14,22,26,23,24,25,27,28/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;s3;s4;d8;;d11;s12;;s9;;s7s12;s10;s18;s19;s20;d5s10;s6d9;s11d14;s13s14;s14s21;d13;s8s16;s1;s2;s3;s4;s5;s6;s11;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-.8675,.4975,0;10.4068,1.9896,0;;11.2757,1.4945,0;-.8675,1.5027,0;9.5435,.4845,0;9.5407,1.4897,0;.8675,.4975,0;11.2785,.4893,0;.8675,1.5027,0;7.8046,3.4874,0;7.8073,2.4874,0;6.9368,1.9849,0;6.0695,3.4874,0;12.1473,-.0057,0;1.7313,-1.0038,0;8.674,1.9886,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;4.3375,3.4925,0;0,2.0104,0;10.4124,-.0208,0;6.94,3.9899,0;6.0637,2.4824,0;5.205,3.9899,0;6.9397,.9849,0;1.7328,-.0038,0;-1.3001,.2469,0;10.4054,2.4896,0;0,-.5,0;11.7076,1.7464,0;-1.3012,1.7514,0;9.1104,.2346,0;8.2376,3.7374,0;12.3949,.4287,0;11.8998,-.4401,0;12.5818,-.2532,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;8.4246,1.5552,0;8.9234,2.4219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.2213,3.4288,0;3.7187,2.5613,0;4.0888,3.9262,0;4.5862,3.0587,0;5.6306,2.2324,0;5.2065,4.4899,0;
Duplicates	ChEBI177603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177603.sdf