CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199065_p0 (2542008)

Formula C₁₆H₂₅N₅

MW 287.41

InChIKey VYKCLMALANGCDF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.6979

PSA 68.24

MR 86.3081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.80426

PM7_Total_Energy_ev -3232.91386

PM7_Electronic_Energy_ev -25869.41086

PM7_Dipole_Debye 2.79611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 329.52

PM7_COSMO_Volue_cubic_ang 376.7

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.2075397207092364

OPENEYE_Name (1~{S},3~{S})-~{N}3-[5-(1-ethylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine

SMILES c1cnn2c1nc(cc2NC3CCC(C3)N)C(CC)CC

Canonical_SMILES CCC(c1cc(N[C@H]2CC[C@@H](C2)N)n2c(n1)ccn2)CC

InChI 1/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3

InChI_3D 1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3/t12-,13-/m0/s1

AuxInfo 1/0/N:12,13,14,15,7,8,1,2,9,4,16,10,11,6,3,5,20,17,21,18,19/E:(1,2)(3,4)/rA:46cCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;s4;;s7;;s7s9;s8s9;;;s12;s13;s6s14s15;d2;s3d6;s3s5s17;s10;s5s11;s1;s2;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s20;s20;s21;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.6472,4.0005,0;-.0581,3.1907,0;-1.6001,2.6881,0;-1.6003,3.6926,0;-.6475,2.3829,0;-2.5167,-.1523,0;-.5119,-3.6136,0;-2.0155,-1.0176,0;-1.0131,-2.7482,0;-1.5143,-1.8829,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-1.9624,5.4047,0;.868,1.5079,0;2.8483,-1.7939,0;3.7858,-.5036,0;-.4337,.2487,0;-.8502,4.4575,0;-.2142,4.2505,0;.3136,3.5252,0;.3131,2.8558,0;-1.7027,2.1988,0;-2.0974,2.7396,0;-2.0976,3.6405,0;-.85,1.9257,0;-2.0841,.0983,0;-2.9494,-.4029,0;-2.7674,.2804,0;-.9446,-3.8642,0;-.0792,-3.363,0;-.2613,-4.0462,0;-2.4482,-1.2682,0;-1.5829,-.767,0;-.5804,-2.4976,0;-1.4458,-2.9989,0;-1.947,-2.1335,0;-2.4378,5.5597,0;-1.5905,5.7389,0;1.301,1.7579,0;

Duplicates CHEMBL5199065_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p0.sdf

Formula	C₁₆H₂₅N₅
MW	287.41
InChIKey	VYKCLMALANGCDF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.6979
PSA	68.24
MR	86.3081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.80426
PM7_Total_Energy_ev	-3232.91386
PM7_Electronic_Energy_ev	-25869.41086
PM7_Dipole_Debye	2.79611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	329.52
PM7_COSMO_Volue_cubic_ang	376.7
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.2075397207092364
OPENEYE_Name	(1~{S},3~{S})-~{N}3-[5-(1-ethylpropyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
SMILES	c1cnn2c1nc(cc2NC3CCC(C3)N)C(CC)CC
Canonical_SMILES	CCC(c1cc(N[C@H]2CC[C@@H](C2)N)n2c(n1)ccn2)CC
InChI	1/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3
InChI_3D	1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3/t12-,13-/m0/s1
AuxInfo	1/0/N:12,13,14,15,7,8,1,2,9,4,16,10,11,6,3,5,20,17,21,18,19/E:(1,2)(3,4)/rA:46cCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;s4;;s7;;s7s9;s8s9;;;s12;s13;s6s14s15;d2;s3d6;s3s5s17;s10;s5s11;s1;s2;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s20;s20;s21;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.6472,4.0005,0;-.0581,3.1907,0;-1.6001,2.6881,0;-1.6003,3.6926,0;-.6475,2.3829,0;-2.5167,-.1523,0;-.5119,-3.6136,0;-2.0155,-1.0176,0;-1.0131,-2.7482,0;-1.5143,-1.8829,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-1.9624,5.4047,0;.868,1.5079,0;2.8483,-1.7939,0;3.7858,-.5036,0;-.4337,.2487,0;-.8502,4.4575,0;-.2142,4.2505,0;.3136,3.5252,0;.3131,2.8558,0;-1.7027,2.1988,0;-2.0974,2.7396,0;-2.0976,3.6405,0;-.85,1.9257,0;-2.0841,.0983,0;-2.9494,-.4029,0;-2.7674,.2804,0;-.9446,-3.8642,0;-.0792,-3.363,0;-.2613,-4.0462,0;-2.4482,-1.2682,0;-1.5829,-.767,0;-.5804,-2.4976,0;-1.4458,-2.9989,0;-1.947,-2.1335,0;-2.4378,5.5597,0;-1.5905,5.7389,0;1.301,1.7579,0;
Duplicates	CHEMBL5199065_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199065_p0.sdf