CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07461_p0 (6909)

Formula C₁₅H₁₉N₃O₂

MW 273.33

InChIKey JVDDTUQPPBUQDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.9232

PSA 66.64

MR 82.4034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.19603

PM7_Total_Energy_ev -3246.75239

PM7_Electronic_Energy_ev -24383.14581

PM7_Dipole_Debye 4.91973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 284.2

PM7_COSMO_Volue_cubic_ang 337.54

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.749

PM7_Global_Hardness_ev 4.3745

PM7_Global_Softness_ev 0.22859755400617213

PM7_Chemical_Potential_ev -4.1885

PM7_Electronigativity_ev 4.1885

PM7_Back_Donation_Energy_ev -1.093625

PM7_Electrophilicity_ev 2.005204280489199

OPENEYE_Name (3~{S},6~{S},9~{R})-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1~{H}-pyrazolo[1,2-a]pyridazine-3-carbaldehyde

SMILES c1ccc(cc1)CC2(C(=O)N3C(CCN3CC2)C=O)N

Canonical_SMILES O=C[C@@H]1CCN2N1C(=O)[C@](CC2)(N)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

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/t13-,15+/m0/s1

AuxInfo 1/0/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)/rA:39cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-2.0447,-1.0869,0;-1.8951,-.2338,0;

Duplicates DB07461_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p0.sdf

Formula	C₁₅H₁₉N₃O₂
MW	273.33
InChIKey	JVDDTUQPPBUQDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.9232
PSA	66.64
MR	82.4034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.19603
PM7_Total_Energy_ev	-3246.75239
PM7_Electronic_Energy_ev	-24383.14581
PM7_Dipole_Debye	4.91973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	284.2
PM7_COSMO_Volue_cubic_ang	337.54
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.749
PM7_Global_Hardness_ev	4.3745
PM7_Global_Softness_ev	0.22859755400617213
PM7_Chemical_Potential_ev	-4.1885
PM7_Electronigativity_ev	4.1885
PM7_Back_Donation_Energy_ev	-1.093625
PM7_Electrophilicity_ev	2.005204280489199
OPENEYE_Name	(3~{S},6~{S},9~{R})-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1~{H}-pyrazolo[1,2-a]pyridazine-3-carbaldehyde
SMILES	c1ccc(cc1)CC2(C(=O)N3C(CCN3CC2)C=O)N
Canonical_SMILES	O=C[C@@H]1CCN2N1C(=O)[C@](CC2)(N)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
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/t13-,15+/m0/s1
AuxInfo	1/0/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)/rA:39cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-2.0447,-1.0869,0;-1.8951,-.2338,0;
Duplicates	DB07461_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07461_p0.sdf