CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189213_s0_p0_t1 (2531272)

Formula C₁₄H₁₇N₇O

MW 299.33

InChIKey CKNRUSAGBVEOGD-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 0.59958

PSA 100.94

MR 84.3854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.16254

PM7_Total_Energy_ev -3545.72797

PM7_Electronic_Energy_ev -26007.4984

PM7_Dipole_Debye 4.59397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 316.72

PM7_COSMO_Volue_cubic_ang 353.13

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 2.317191493928615

OPENEYE_Name (1~{S},3~{S})-~{N}-(cyanomethyl)-1-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-3-carboxamide

SMILES C(#N)CNC(=O)C1CCN(C1)N(c2c3cc[nH]c3ncn2)C

Canonical_SMILES N#CCNC(=O)[C@H]1CCN(C1)N(c1ncnc2c1cc[nH]2)C

InChI 1/C14H17N7O/c1-20(13-11-2-5-16-12(11)18-9-19-13)21-7-3-10(8-21)14(22)17-6-4-15/h2,5,9-10H,3,6-8H2,1H3,(H,17,22)(H,16,18,19)/f/h16-17H

InChI_3D 1S/C14H17N7O/c1-20(13-11-2-5-16-12(11)18-9-19-13)21-7-3-10(8-21)14(22)17-6-4-15/h2,5,9-10H,3,6-8H2,1H3,(H,17,22)(H,16,18,19)/t10-/m0/s1

AuxInfo 1/1/N:13,2,9,1,3,14,10,11,4,12,5,6,7,8,15,18,20,16,17,21,19,22/F:m/rA:39cCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d5;s5;;;s9;;s8s9s11;;s1;t1;d4s6;s4d7;s3s6;s10s11;s8s14;s7s13s19;d8;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s18;s20;/rC:-3.3031,7.2113,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.2437,4.5662,0;-4.2787,2.0321,0;-3.6065,1.2918,0;-2.7988,2.6958,0;-3.7792,2.9002,0;-.9598,1.6969,0;-3.6091,6.2593,0;-2.9971,8.1633,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-2.6918,1.6969,0;-3.9152,5.3072,0;-1.8258,1.1969,0;-2.2662,4.7772,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.6839,2.325,0;-4.612,1.6594,0;-4.0104,.997,0;-3.3565,.8588,0;-2.2988,2.6971,0;-2.7481,3.1932,0;-4.2365,3.1025,0;-.7098,1.2639,0;-1.2098,2.1299,0;-.5268,1.9469,0;-3.1331,6.1062,0;-4.0851,6.4123,0;.1545,-2.1049,0;-4.4039,5.2017,0;

Duplicates CHEMBL5189213_s0_p0_t1;CHEMBL5189213_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p0_t1.sdf

Formula	C₁₄H₁₇N₇O
MW	299.33
InChIKey	CKNRUSAGBVEOGD-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	0.59958
PSA	100.94
MR	84.3854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.16254
PM7_Total_Energy_ev	-3545.72797
PM7_Electronic_Energy_ev	-26007.4984
PM7_Dipole_Debye	4.59397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	316.72
PM7_COSMO_Volue_cubic_ang	353.13
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	2.317191493928615
OPENEYE_Name	(1~{S},3~{S})-~{N}-(cyanomethyl)-1-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-3-carboxamide
SMILES	C(#N)CNC(=O)C1CCN(C1)N(c2c3cc[nH]c3ncn2)C
Canonical_SMILES	N#CCNC(=O)[C@H]1CCN(C1)N(c1ncnc2c1cc[nH]2)C
InChI	1/C14H17N7O/c1-20(13-11-2-5-16-12(11)18-9-19-13)21-7-3-10(8-21)14(22)17-6-4-15/h2,5,9-10H,3,6-8H2,1H3,(H,17,22)(H,16,18,19)/f/h16-17H
InChI_3D	1S/C14H17N7O/c1-20(13-11-2-5-16-12(11)18-9-19-13)21-7-3-10(8-21)14(22)17-6-4-15/h2,5,9-10H,3,6-8H2,1H3,(H,17,22)(H,16,18,19)/t10-/m0/s1
AuxInfo	1/1/N:13,2,9,1,3,14,10,11,4,12,5,6,7,8,15,18,20,16,17,21,19,22/F:m/rA:39cCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d5;s5;;;s9;;s8s9s11;;s1;t1;d4s6;s4d7;s3s6;s10s11;s8s14;s7s13s19;d8;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s18;s20;/rC:-3.3031,7.2113,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.2437,4.5662,0;-4.2787,2.0321,0;-3.6065,1.2918,0;-2.7988,2.6958,0;-3.7792,2.9002,0;-.9598,1.6969,0;-3.6091,6.2593,0;-2.9971,8.1633,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-2.6918,1.6969,0;-3.9152,5.3072,0;-1.8258,1.1969,0;-2.2662,4.7772,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.6839,2.325,0;-4.612,1.6594,0;-4.0104,.997,0;-3.3565,.8588,0;-2.2988,2.6971,0;-2.7481,3.1932,0;-4.2365,3.1025,0;-.7098,1.2639,0;-1.2098,2.1299,0;-.5268,1.9469,0;-3.1331,6.1062,0;-4.0851,6.4123,0;.1545,-2.1049,0;-4.4039,5.2017,0;
Duplicates	CHEMBL5189213_s0_p0_t1;CHEMBL5189213_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p0_t1.sdf