CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07461_p7 (6910)

Formula C₁₅H₂₀N₃O₂

MW 274.34

InChIKey JVDDTUQPPBUQDD-XIIKWMOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP -0.4939

PSA 68.26

MR 83.6611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.14059

PM7_Total_Energy_ev -3253.68199

PM7_Electronic_Energy_ev -25331.56928

PM7_Dipole_Debye 12.07009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.144

PM7_LUMO_Energy_ev -3.798

PM7_COSMO_Area_square_ang 274.67

PM7_COSMO_Volue_cubic_ang 344.65

PM7_Electron_Affinity_ev 3.798

PM7_Ionization_Energy_ev 12.144

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -7.971

PM7_Electronigativity_ev 7.971

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 7.6128493889288285

OPENEYE_Name [(3~{S},6~{S},9~{R})-6-benzyl-3-formyl-5-oxo-2,3,7,8-tetrahydro-1~{H}-pyrazolo[1,2-a]pyridazin-6-yl]ammonium

SMILES c1ccc(cc1)CC2(C(=O)N3C(CCN3CC2)C=O)[NH3+]

Canonical_SMILES O=C[C@@H]1CCN2N1C(=O)[C@](CC2)([NH3+])Cc1ccccc1

InChI 1/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/p+1/fC15H20N3O2/h16H/q+1

InChI_3D 1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/p+1/t13-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,11,12,15,8,6,13,7,14,18,17,16,20,19/E:(2,3)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s8s9;s7s10;s6s14;s7s13;s11s12s16;s14;d7;d8;s1;s2;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s18;s18;s18;/rC:-1.6198,-5.4822,0;-2.2662,-4.7192,0;-.6348,-5.3095,0;-1.9242,-3.7739,0;-.2927,-4.3643,0;-.9357,-3.5917,0;.868,-1.5037,0;4.2093,-2.1935,0;3.2858,-.5036,0;;2.6938,.311,0;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;-.5955,-2.6514,0;1.736,-1.0071,0;1.736,0,0;-1.7237,-.7035,0;.8674,-2.5037,0;5.0754,-1.6935,0;-1.7899,-5.9523,0;-2.7584,-4.8076,0;-.3132,-5.6924,0;-2.2474,-3.3925,0;.1998,-4.278,0;4.2093,-2.6935,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;2.4904,-1.7752,0;-1.0656,-2.4812,0;-.1253,-2.8215,0;-1.8101,-1.196,0;-1.6373,-.211,0;-2.2162,-.6172,0;

Duplicates DB07461_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p7.sdf

Formula	C₁₅H₂₀N₃O₂
MW	274.34
InChIKey	JVDDTUQPPBUQDD-XIIKWMOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	-0.4939
PSA	68.26
MR	83.6611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.14059
PM7_Total_Energy_ev	-3253.68199
PM7_Electronic_Energy_ev	-25331.56928
PM7_Dipole_Debye	12.07009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.144
PM7_LUMO_Energy_ev	-3.798
PM7_COSMO_Area_square_ang	274.67
PM7_COSMO_Volue_cubic_ang	344.65
PM7_Electron_Affinity_ev	3.798
PM7_Ionization_Energy_ev	12.144
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-7.971
PM7_Electronigativity_ev	7.971
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	7.6128493889288285
OPENEYE_Name	[(3~{S},6~{S},9~{R})-6-benzyl-3-formyl-5-oxo-2,3,7,8-tetrahydro-1~{H}-pyrazolo[1,2-a]pyridazin-6-yl]ammonium
SMILES	c1ccc(cc1)CC2(C(=O)N3C(CCN3CC2)C=O)[NH3+]
Canonical_SMILES	O=C[C@@H]1CCN2N1C(=O)[C@](CC2)([NH3+])Cc1ccccc1
InChI	1/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/p+1/fC15H20N3O2/h16H/q+1
InChI_3D	1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/p+1/t13-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,11,12,15,8,6,13,7,14,18,17,16,20,19/E:(2,3)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s8s9;s7s10;s6s14;s7s13;s11s12s16;s14;d7;d8;s1;s2;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s18;s18;s18;/rC:-1.6198,-5.4822,0;-2.2662,-4.7192,0;-.6348,-5.3095,0;-1.9242,-3.7739,0;-.2927,-4.3643,0;-.9357,-3.5917,0;.868,-1.5037,0;4.2093,-2.1935,0;3.2858,-.5036,0;;2.6938,.311,0;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;-.5955,-2.6514,0;1.736,-1.0071,0;1.736,0,0;-1.7237,-.7035,0;.8674,-2.5037,0;5.0754,-1.6935,0;-1.7899,-5.9523,0;-2.7584,-4.8076,0;-.3132,-5.6924,0;-2.2474,-3.3925,0;.1998,-4.278,0;4.2093,-2.6935,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;2.4904,-1.7752,0;-1.0656,-2.4812,0;-.1253,-2.8215,0;-1.8101,-1.196,0;-1.6373,-.211,0;-2.2162,-.6172,0;
Duplicates	DB07461_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p7.sdf