CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12900_p0 (10669)

Formula C₁₈H₂₃N₃O₂

MW 313.4

InChIKey XUKROCVZGZNGSI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.628

PSA 58.22

MR 95.1317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.12712

PM7_Total_Energy_ev -3669.39014

PM7_Electronic_Energy_ev -27260.48605

PM7_Dipole_Debye 6.86026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 348.44

PM7_COSMO_Volue_cubic_ang 393.44

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.8533165797964757

OPENEYE_Name 3-[4-[3-[(1~{S},2~{R})-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1~{H}-pyridazin-6-one

SMILES c1cc(ccc1c2ccc(=O)[nH]n2)OCCCN3CCCC3C

Canonical_SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)c1ccc(=O)[nH]n1

InChI 1/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1

AuxInfo 1/1/N:15,11,16,12,1,2,3,4,7,8,13,17,18,14,5,6,9,10,19,20,21,22,23/E:(5,6)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5s7;s8;;s11;s11;s12;s14;;s16;s16;d9;s10s19;s13s14s17;d10;s6s18;s1;s2;s3;s4;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:1.7284,-1.0036,0;2.598,.4977,0;2.5983,-1.5074,0;3.4679,-.0061,0;1.7327,-.0036,0;3.4724,-1.0112,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.8322,-7.8049,0;3.8307,-7.8051,0;5.1385,-6.8531,0;3.5187,-6.8533,0;3.0177,-5.9879,0;4.335,-3.5124,0;4.3336,-4.5124,0;4.3363,-2.5124,0;.8674,1.5027,0;0,2.0102,0;4.3312,-6.2624,0;-1.7349,2.0002,0;4.3377,-1.5124,0;1.2947,-1.2524,0;2.598,.9977,0;2.5961,-2.0074,0;3.9005,.2446,0;0,-.5,0;-1.3001,.247,0;4.7804,-8.3022,0;5.3215,-7.908,0;3.3418,-7.9099,0;3.8834,-8.3023,0;5.5955,-7.0561,0;5.3891,-6.4204,0;3.0624,-7.0575,0;3.4504,-5.7374,0;2.585,-6.2384,0;2.7672,-5.5552,0;4.835,-3.5131,0;3.835,-3.5117,0;3.8336,-4.5117,0;4.8336,-4.5131,0;4.8363,-2.5131,0;3.8363,-2.5117,0;0,2.5102,0;

Duplicates DB12900_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p0.sdf

Formula	C₁₈H₂₃N₃O₂
MW	313.4
InChIKey	XUKROCVZGZNGSI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.628
PSA	58.22
MR	95.1317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.12712
PM7_Total_Energy_ev	-3669.39014
PM7_Electronic_Energy_ev	-27260.48605
PM7_Dipole_Debye	6.86026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	348.44
PM7_COSMO_Volue_cubic_ang	393.44
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.8533165797964757
OPENEYE_Name	3-[4-[3-[(1~{S},2~{R})-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1~{H}-pyridazin-6-one
SMILES	c1cc(ccc1c2ccc(=O)[nH]n2)OCCCN3CCCC3C
Canonical_SMILES	C[C@@H]1CCCN1CCCOc1ccc(cc1)c1ccc(=O)[nH]n1
InChI	1/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1
AuxInfo	1/1/N:15,11,16,12,1,2,3,4,7,8,13,17,18,14,5,6,9,10,19,20,21,22,23/E:(5,6)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5s7;s8;;s11;s11;s12;s14;;s16;s16;d9;s10s19;s13s14s17;d10;s6s18;s1;s2;s3;s4;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:1.7284,-1.0036,0;2.598,.4977,0;2.5983,-1.5074,0;3.4679,-.0061,0;1.7327,-.0036,0;3.4724,-1.0112,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.8322,-7.8049,0;3.8307,-7.8051,0;5.1385,-6.8531,0;3.5187,-6.8533,0;3.0177,-5.9879,0;4.335,-3.5124,0;4.3336,-4.5124,0;4.3363,-2.5124,0;.8674,1.5027,0;0,2.0102,0;4.3312,-6.2624,0;-1.7349,2.0002,0;4.3377,-1.5124,0;1.2947,-1.2524,0;2.598,.9977,0;2.5961,-2.0074,0;3.9005,.2446,0;0,-.5,0;-1.3001,.247,0;4.7804,-8.3022,0;5.3215,-7.908,0;3.3418,-7.9099,0;3.8834,-8.3023,0;5.5955,-7.0561,0;5.3891,-6.4204,0;3.0624,-7.0575,0;3.4504,-5.7374,0;2.585,-6.2384,0;2.7672,-5.5552,0;4.835,-3.5131,0;3.835,-3.5117,0;3.8336,-4.5117,0;4.8336,-4.5131,0;4.8363,-2.5131,0;3.8363,-2.5117,0;0,2.5102,0;
Duplicates	DB12900_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p0.sdf