CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03622_p0_t1 (3903)

Formula C₁₇H₂₂N₃O₄

MW 332.38

InChIKey IPBPOBHSNJFRFT-DZRRZSPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.152

PSA 99.94

MR 98.4909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.30651

PM7_Total_Energy_ev -4118.76473

PM7_Electronic_Energy_ev -32878.04119

PM7_Dipole_Debye 2.49301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.953

PM7_LUMO_Energy_ev -4.798

PM7_COSMO_Area_square_ang 331.82

PM7_COSMO_Volue_cubic_ang 392.66

PM7_Electron_Affinity_ev 4.798

PM7_Ionization_Energy_ev 12.953

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -8.8755

PM7_Electronigativity_ev 8.8755

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 9.659656683016554

OPENEYE_Name 5-[4-(2-hydroxyethyl)piperidin-1-ium-1-yl]-5-phenyl-hexahydropyrimidine-2,4,6-trione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)NC2=O)[NH+]3CCC(CC3)CCO

Canonical_SMILES OCC[C@@H]1CC[N@H+](CC1)C1(C(=O)NC(=O)NC1=O)c1ccccc1

InChI 1/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)/p+1/fC17H22N3O4/h18-20H/q+1

InChI_3D 1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)/p+1

AuxInfo 1/1/N:1,2,3,4,5,10,11,16,12,13,17,14,6,7,8,9,15,18,19,20,24,21,22,23/E:(2,3)(4,5)(6,7)(9,10)(14,15)(18,19)(22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10s11;s6s7s8;s14;s16;s7s9;s8s9;s12s13s15;d7;d8;d9;s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s19;s20;s24;/rC:-1.2796,-3.536,0;-1.9261,-2.773,0;-.2946,-3.3634,0;-1.584,-1.8278,0;.0475,-2.4182,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.0298,2.0192,0;-3.3601,.9053,0;-1.3845,1.2485,0;-2.7148,.1346,0;-3.0143,1.8437,0;;-4.7371,2.1511,0;-5.7216,2.3267,0;.8674,1.5126,0;1.7348,0,0;-1.7237,.3023,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.7061,2.5023,0;-1.4498,-4.0061,0;-2.4182,-2.8614,0;.027,-3.7463,0;-1.9072,-1.4463,0;.54,-2.3319,0;-2.2013,2.4889,0;-1.5968,2.2691,0;-3.6822,.523,0;-3.7923,1.1566,0;-1.0635,1.6318,0;-.9508,.9997,0;-2.5461,-.3361,0;-3.1485,-.1141,0;-3.0143,2.3437,0;-4.825,1.6588,0;-4.6493,2.6433,0;-5.8094,1.8345,0;-5.6338,2.8189,0;.8674,2.0126,0;2.1675,-.2506,0;-1.7252,-.1977,0;-7.0282,2.1199,0;

Duplicates DB03622_p0_t1;DB03622_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t1.sdf

Formula	C₁₇H₂₂N₃O₄
MW	332.38
InChIKey	IPBPOBHSNJFRFT-DZRRZSPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.152
PSA	99.94
MR	98.4909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.30651
PM7_Total_Energy_ev	-4118.76473
PM7_Electronic_Energy_ev	-32878.04119
PM7_Dipole_Debye	2.49301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.953
PM7_LUMO_Energy_ev	-4.798
PM7_COSMO_Area_square_ang	331.82
PM7_COSMO_Volue_cubic_ang	392.66
PM7_Electron_Affinity_ev	4.798
PM7_Ionization_Energy_ev	12.953
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-8.8755
PM7_Electronigativity_ev	8.8755
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	9.659656683016554
OPENEYE_Name	5-[4-(2-hydroxyethyl)piperidin-1-ium-1-yl]-5-phenyl-hexahydropyrimidine-2,4,6-trione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)NC2=O)[NH+]3CCC(CC3)CCO
Canonical_SMILES	OCC[C@@H]1CC[N@H+](CC1)C1(C(=O)NC(=O)NC1=O)c1ccccc1
InChI	1/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)/p+1/fC17H22N3O4/h18-20H/q+1
InChI_3D	1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)/p+1
AuxInfo	1/1/N:1,2,3,4,5,10,11,16,12,13,17,14,6,7,8,9,15,18,19,20,24,21,22,23/E:(2,3)(4,5)(6,7)(9,10)(14,15)(18,19)(22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10s11;s6s7s8;s14;s16;s7s9;s8s9;s12s13s15;d7;d8;d9;s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s19;s20;s24;/rC:-1.2796,-3.536,0;-1.9261,-2.773,0;-.2946,-3.3634,0;-1.584,-1.8278,0;.0475,-2.4182,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.0298,2.0192,0;-3.3601,.9053,0;-1.3845,1.2485,0;-2.7148,.1346,0;-3.0143,1.8437,0;;-4.7371,2.1511,0;-5.7216,2.3267,0;.8674,1.5126,0;1.7348,0,0;-1.7237,.3023,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.7061,2.5023,0;-1.4498,-4.0061,0;-2.4182,-2.8614,0;.027,-3.7463,0;-1.9072,-1.4463,0;.54,-2.3319,0;-2.2013,2.4889,0;-1.5968,2.2691,0;-3.6822,.523,0;-3.7923,1.1566,0;-1.0635,1.6318,0;-.9508,.9997,0;-2.5461,-.3361,0;-3.1485,-.1141,0;-3.0143,2.3437,0;-4.825,1.6588,0;-4.6493,2.6433,0;-5.8094,1.8345,0;-5.6338,2.8189,0;.8674,2.0126,0;2.1675,-.2506,0;-1.7252,-.1977,0;-7.0282,2.1199,0;
Duplicates	DB03622_p0_t1;DB03622_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t1.sdf