CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189213_s0_p7_t0 (2531273)

Formula C₁₄H₁₇N₇O

MW 299.33

InChIKey CKNRUSAGBVEOGD-FQFUPTBWNA-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 -0.07

logP 0.59958

PSA 100.94

MR 84.3854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.97059

PM7_Total_Energy_ev -3544.20636

PM7_Electronic_Energy_ev -26127.34742

PM7_Dipole_Debye 7.04019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 318.96

PM7_COSMO_Volue_cubic_ang 358.24

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.010109554777389

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

SMILES C(#N)CNC(=O)C1CCN(C1)N(c2c-3ccnc3nc[nH]2)C

Canonical_SMILES N#CCNC(=O)[C@H]1CCN(C1)N(c1[nH]cnc2c1ccn2)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/h17,19H

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:13,2,9,1,3,14,10,11,4,12,5,7,6,8,15,19,20,17,16,21,18,22/F:m/rA:39cCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d5;s5;;;s9;;s8s9s11;;s1;t1;s4s6;d4s7;s10s11;s3d7;s8s14;s6s13s18;d8;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s20;s16;/rC:-3.3031,7.9613,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-3.2437,5.3162,0;-4.2787,2.7821,0;-3.6065,2.0418,0;-2.7988,3.4458,0;-3.7792,3.6502,0;-.9598,2.4469,0;-3.6091,7.0093,0;-2.9971,8.9133,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,2.4469,0;0,-1.6294,0;-3.9152,6.0572,0;-1.8258,1.9469,0;-2.2662,5.5272,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.6839,3.075,0;-4.612,2.4094,0;-4.0104,1.747,0;-3.3565,1.6088,0;-2.2988,3.4471,0;-2.7481,3.9432,0;-4.2365,3.8525,0;-.7098,2.0139,0;-1.2098,2.8799,0;-.5268,2.6969,0;-3.1331,6.8562,0;-4.0851,7.1623,0;-4.4039,5.9517,0;-3.1275,-.0623,0;

Duplicates CHEMBL5189213_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p7_t0.sdf

Formula	C₁₄H₁₇N₇O
MW	299.33
InChIKey	CKNRUSAGBVEOGD-FQFUPTBWNA-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	-0.07
logP	0.59958
PSA	100.94
MR	84.3854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.97059
PM7_Total_Energy_ev	-3544.20636
PM7_Electronic_Energy_ev	-26127.34742
PM7_Dipole_Debye	7.04019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	318.96
PM7_COSMO_Volue_cubic_ang	358.24
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.010109554777389
OPENEYE_Name	(1~{S},3~{S})-~{N}-(cyanomethyl)-1-[methyl(3~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-3-carboxamide
SMILES	C(#N)CNC(=O)C1CCN(C1)N(c2c-3ccnc3nc[nH]2)C
Canonical_SMILES	N#CCNC(=O)[C@H]1CCN(C1)N(c1[nH]cnc2c1ccn2)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/h17,19H
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:13,2,9,1,3,14,10,11,4,12,5,7,6,8,15,19,20,17,16,21,18,22/F:m/rA:39cCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d5;s5;;;s9;;s8s9s11;;s1;t1;s4s6;d4s7;s10s11;s3d7;s8s14;s6s13s18;d8;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s20;s16;/rC:-3.3031,7.9613,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,.1969,0;-.9578,-1.3181,0;-3.2437,5.3162,0;-4.2787,2.7821,0;-3.6065,2.0418,0;-2.7988,3.4458,0;-3.7792,3.6502,0;-.9598,2.4469,0;-3.6091,7.0093,0;-2.9971,8.9133,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-2.6918,2.4469,0;0,-1.6294,0;-3.9152,6.0572,0;-1.8258,1.9469,0;-2.2662,5.5272,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.6839,3.075,0;-4.612,2.4094,0;-4.0104,1.747,0;-3.3565,1.6088,0;-2.2988,3.4471,0;-2.7481,3.9432,0;-4.2365,3.8525,0;-.7098,2.0139,0;-1.2098,2.8799,0;-.5268,2.6969,0;-3.1331,6.8562,0;-4.0851,7.1623,0;-4.4039,5.9517,0;-3.1275,-.0623,0;
Duplicates	CHEMBL5189213_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189213_s0_p7_t0.sdf