CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12184_p7 (9925)

Formula C₁₉H₃₀N₅O₂

MW 360.48

InChIKey QOIGKGMMAGJZNZ-HBRINTFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

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 0.9

logP 1.709

PSA 70.84

MR 112.162

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.38572

PM7_Total_Energy_ev -4254.83326

PM7_Electronic_Energy_ev -34658.67131

PM7_Dipole_Debye 6.92004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.082

PM7_LUMO_Energy_ev -3.821

PM7_COSMO_Area_square_ang 399.93

PM7_COSMO_Volue_cubic_ang 457.65

PM7_Electron_Affinity_ev 3.821

PM7_Ionization_Energy_ev 12.082

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -7.9515

PM7_Electronigativity_ev 7.9515

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 7.653595478755599

OPENEYE_Name 4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]piperidine-2,6-dione

SMILES c1cnc(nc1)N2CC[NH+](CC2)CCCCN3C(=O)CC(CC3=O)(C)C

Canonical_SMILES O=C1CC(C)(C)CC(=O)N1CCCC[NH+]1CCN(CC1)c1ncccn1

InChI 1/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3/p+1/fC19H30N5O2/h22H/q+1

InChI_3D 1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,17,16,1,2,3,19,18,11,12,9,10,7,8,5,6,4,13,20,21,24,22,23,25,26/E:(1,2)(6,7)(10,11)(12,13)(14,15)(16,17)(20,21)(25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;;;s9;s10;s7s8;s13;s13;;s16;s16;s17;s2d4;d3s4;s4s9s10;s5s6s18;s11s12s19;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.6771,8.6784,0;7.3069,8.0834,0;6.0218,9.6226,0;7.6516,9.0277,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;7.0073,9.7925,0;8.5228,10.6675,0;6.4119,11.4381,0;5.632,6.0253,0;5.2891,5.0859,0;5.9749,6.9646,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.3179,7.904,0;4.346,2.5027,0;4.6916,8.5086,0;7.9512,7.3187,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;6.0232,10.1226,0;5.5295,9.7104,0;8.0846,8.7777,0;7.9726,9.411,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;8.7728,10.2345,0;8.2728,11.1005,0;8.9558,10.9175,0;6.8821,11.6082,0;5.9418,11.268,0;6.2418,11.9083,0;6.1017,5.8538,0;5.1623,6.1967,0;5.7588,4.9144,0;4.8194,5.2574,0;6.4446,6.7932,0;5.5053,7.1361,0;5.4158,3.9751,0;4.4765,4.318,0;4.838,2.4135,0;

Duplicates DB12184_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p7.sdf

Formula	C₁₉H₃₀N₅O₂
MW	360.48
InChIKey	QOIGKGMMAGJZNZ-HBRINTFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
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	0.9
logP	1.709
PSA	70.84
MR	112.162
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.38572
PM7_Total_Energy_ev	-4254.83326
PM7_Electronic_Energy_ev	-34658.67131
PM7_Dipole_Debye	6.92004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.082
PM7_LUMO_Energy_ev	-3.821
PM7_COSMO_Area_square_ang	399.93
PM7_COSMO_Volue_cubic_ang	457.65
PM7_Electron_Affinity_ev	3.821
PM7_Ionization_Energy_ev	12.082
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-7.9515
PM7_Electronigativity_ev	7.9515
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	7.653595478755599
OPENEYE_Name	4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]piperidine-2,6-dione
SMILES	c1cnc(nc1)N2CC[NH+](CC2)CCCCN3C(=O)CC(CC3=O)(C)C
Canonical_SMILES	O=C1CC(C)(C)CC(=O)N1CCCC[NH+]1CCN(CC1)c1ncccn1
InChI	1/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3/p+1/fC19H30N5O2/h22H/q+1
InChI_3D	1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,17,16,1,2,3,19,18,11,12,9,10,7,8,5,6,4,13,20,21,24,22,23,25,26/E:(1,2)(6,7)(10,11)(12,13)(14,15)(16,17)(20,21)(25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;;;s9;s10;s7s8;s13;s13;;s16;s16;s17;s2d4;d3s4;s4s9s10;s5s6s18;s11s12s19;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.6771,8.6784,0;7.3069,8.0834,0;6.0218,9.6226,0;7.6516,9.0277,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;7.0073,9.7925,0;8.5228,10.6675,0;6.4119,11.4381,0;5.632,6.0253,0;5.2891,5.0859,0;5.9749,6.9646,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.3179,7.904,0;4.346,2.5027,0;4.6916,8.5086,0;7.9512,7.3187,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;6.0232,10.1226,0;5.5295,9.7104,0;8.0846,8.7777,0;7.9726,9.411,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;8.7728,10.2345,0;8.2728,11.1005,0;8.9558,10.9175,0;6.8821,11.6082,0;5.9418,11.268,0;6.2418,11.9083,0;6.1017,5.8538,0;5.1623,6.1967,0;5.7588,4.9144,0;4.8194,5.2574,0;6.4446,6.7932,0;5.5053,7.1361,0;5.4158,3.9751,0;4.4765,4.318,0;4.838,2.4135,0;
Duplicates	DB12184_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p7.sdf