CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16133 (12857)

Formula C₁₆H₁₈N₆O

MW 310.36

InChIKey LOWWYYZBZNSPDT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 1.30168

PSA 88.91

MR 92.0567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.58411

PM7_Total_Energy_ev -3618.93937

PM7_Electronic_Energy_ev -27965.96176

PM7_Dipole_Debye 7.38988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 325.15

PM7_COSMO_Volue_cubic_ang 369.33

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.0785

PM7_Electronigativity_ev 4.0785

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.0228824334184603

OPENEYE_Name 3-[(3~{S},4~{R})-3-methyl-7-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxo-propanenitrile

SMILES C(#N)CC(=O)N1CC(C12CCN(C2)c3c4cc[nH]c4ncn3)C

Canonical_SMILES N#CCC(=O)N1C[C@@H]([C@]21CCN(C2)c1ncnc2c1cc[nH]2)C

InChI 1/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1

AuxInfo 1/1/N:15,16,2,9,1,3,10,11,12,4,13,5,8,6,7,14,17,20,18,19,21,22,23/F:m/rA:41cCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d5;s5;;;s9;;;s11;s9s12s13;s13;s1s8;t1;d4s6;s4d7;s3s6;s7s10s12;s8s11s14;d8;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s20;/rC:-1.5512,6.2966,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.3523,4.3065,0;-1.3258,2.7358,0;-1.0166,1.7847,0;-3.1513,3.8842,0;-2.6349,1.7846,0;-3.3128,2.8974,0;-2.326,2.7359,0;-5.0399,3.18,0;-1.4518,5.3016,0;-1.6506,7.2917,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.1643,3.7229,0;-.4409,3.8951,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.8367,2.8398,0;-1.378,3.2331,0;-.7666,1.3516,0;-.5599,1.988,0;-3.0707,4.3777,0;-3.6448,3.965,0;-3.0917,1.988,0;-2.8849,1.3516,0;-3.3936,2.4039,0;-4.9591,3.6734,0;-5.1206,2.6865,0;-5.5333,3.2607,0;-1.9493,5.2519,0;-.9542,5.3513,0;.1545,-2.1049,0;

Duplicates DB16133

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16133.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16133.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16133.sdf

Formula	C₁₆H₁₈N₆O
MW	310.36
InChIKey	LOWWYYZBZNSPDT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	1.30168
PSA	88.91
MR	92.0567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.58411
PM7_Total_Energy_ev	-3618.93937
PM7_Electronic_Energy_ev	-27965.96176
PM7_Dipole_Debye	7.38988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	325.15
PM7_COSMO_Volue_cubic_ang	369.33
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.0785
PM7_Electronigativity_ev	4.0785
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.0228824334184603
OPENEYE_Name	3-[(3~{S},4~{R})-3-methyl-7-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxo-propanenitrile
SMILES	C(#N)CC(=O)N1CC(C12CCN(C2)c3c4cc[nH]c4ncn3)C
Canonical_SMILES	N#CCC(=O)N1C[C@@H]([C@]21CCN(C2)c1ncnc2c1cc[nH]2)C
InChI	1/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
AuxInfo	1/1/N:15,16,2,9,1,3,10,11,12,4,13,5,8,6,7,14,17,20,18,19,21,22,23/F:m/rA:41cCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d5;s5;;;s9;;;s11;s9s12s13;s13;s1s8;t1;d4s6;s4d7;s3s6;s7s10s12;s8s11s14;d8;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s20;/rC:-1.5512,6.2966,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.3523,4.3065,0;-1.3258,2.7358,0;-1.0166,1.7847,0;-3.1513,3.8842,0;-2.6349,1.7846,0;-3.3128,2.8974,0;-2.326,2.7359,0;-5.0399,3.18,0;-1.4518,5.3016,0;-1.6506,7.2917,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.1643,3.7229,0;-.4409,3.8951,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.8367,2.8398,0;-1.378,3.2331,0;-.7666,1.3516,0;-.5599,1.988,0;-3.0707,4.3777,0;-3.6448,3.965,0;-3.0917,1.988,0;-2.8849,1.3516,0;-3.3936,2.4039,0;-4.9591,3.6734,0;-5.1206,2.6865,0;-5.5333,3.2607,0;-1.9493,5.2519,0;-.9542,5.3513,0;.1545,-2.1049,0;
Duplicates	DB16133
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16133.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16133.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16133.sdf