CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12900_p7 (10670)

Formula C₁₈H₂₄N₃O₂

MW 314.41

InChIKey XUKROCVZGZNGSI-MJZXHFFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.8422

PSA 59.42

MR 96.0944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.21942

PM7_Total_Energy_ev -3676.85339

PM7_Electronic_Energy_ev -28193.37555

PM7_Dipole_Debye 22.1166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.251

PM7_LUMO_Energy_ev -3.483

PM7_COSMO_Area_square_ang 345.67

PM7_COSMO_Volue_cubic_ang 395.33

PM7_Electron_Affinity_ev 3.483

PM7_Ionization_Energy_ev 11.251

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -7.367

PM7_Electronigativity_ev 7.367

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 6.9867004376931

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

SMILES c1cc(ccc1c2ccc(=O)[nH]n2)OCCC[NH+]3CCCC3C

Canonical_SMILES O=c1ccc(n[nH]1)c1ccc(cc1)OCCC[N@@H+]1CCC[C@H]1C

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)/p+1/fC18H24N3O2/h20-21H/q+1

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)/p+1/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:47cCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:2.598,.4977,0;1.7284,-1.0036,0;3.4679,-.0061,0;2.5983,-1.5074,0;1.7327,-.0036,0;3.4724,-1.0112,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;9.8565,.0413,0;10.0682,1.0202,0;8.8614,-.057,0;9.2038,1.5262,0;10.2399,2.9365,0;6.0712,-.5148,0;6.9379,-.016,0;5.2044,-1.0136,0;.8674,1.5027,0;0,2.0102,0;8.4546,.8569,0;-1.7349,2.0002,0;4.3377,-1.5124,0;2.598,.9977,0;1.2947,-1.2524,0;3.9005,.2446,0;2.5961,-2.0074,0;0,-.5,0;-1.3001,.247,0;10.3535,-.0131,0;9.8539,-.4587,0;10.2739,1.4759,0;10.5431,.8636,0;8.9634,-.5465,0;8.3856,-.2105,0;8.8338,1.8624,0;9.837,3.2325,0;10.6429,2.6404,0;10.536,3.3394,0;6.3206,-.9482,0;5.8218,-.0814,0;6.6885,.4174,0;7.1873,-.4494,0;5.4538,-1.447,0;4.955,-.5802,0;0,2.5102,0;8.1618,1.2622,0;

Duplicates DB12900_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p7.sdf

Formula	C₁₈H₂₄N₃O₂
MW	314.41
InChIKey	XUKROCVZGZNGSI-MJZXHFFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.8422
PSA	59.42
MR	96.0944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.21942
PM7_Total_Energy_ev	-3676.85339
PM7_Electronic_Energy_ev	-28193.37555
PM7_Dipole_Debye	22.1166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.251
PM7_LUMO_Energy_ev	-3.483
PM7_COSMO_Area_square_ang	345.67
PM7_COSMO_Volue_cubic_ang	395.33
PM7_Electron_Affinity_ev	3.483
PM7_Ionization_Energy_ev	11.251
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-7.367
PM7_Electronigativity_ev	7.367
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	6.9867004376931
OPENEYE_Name	3-[4-[3-[(1~{S},2~{R})-2-methylpyrrolidin-1-ium-1-yl]propoxy]phenyl]-1~{H}-pyridazin-6-one
SMILES	c1cc(ccc1c2ccc(=O)[nH]n2)OCCC[NH+]3CCCC3C
Canonical_SMILES	O=c1ccc(n[nH]1)c1ccc(cc1)OCCC[N@@H+]1CCC[C@H]1C
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)/p+1/fC18H24N3O2/h20-21H/q+1
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)/p+1/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:47cCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:2.598,.4977,0;1.7284,-1.0036,0;3.4679,-.0061,0;2.5983,-1.5074,0;1.7327,-.0036,0;3.4724,-1.0112,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;9.8565,.0413,0;10.0682,1.0202,0;8.8614,-.057,0;9.2038,1.5262,0;10.2399,2.9365,0;6.0712,-.5148,0;6.9379,-.016,0;5.2044,-1.0136,0;.8674,1.5027,0;0,2.0102,0;8.4546,.8569,0;-1.7349,2.0002,0;4.3377,-1.5124,0;2.598,.9977,0;1.2947,-1.2524,0;3.9005,.2446,0;2.5961,-2.0074,0;0,-.5,0;-1.3001,.247,0;10.3535,-.0131,0;9.8539,-.4587,0;10.2739,1.4759,0;10.5431,.8636,0;8.9634,-.5465,0;8.3856,-.2105,0;8.8338,1.8624,0;9.837,3.2325,0;10.6429,2.6404,0;10.536,3.3394,0;6.3206,-.9482,0;5.8218,-.0814,0;6.6885,.4174,0;7.1873,-.4494,0;5.4538,-1.447,0;4.955,-.5802,0;0,2.5102,0;8.1618,1.2622,0;
Duplicates	DB12900_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12900_p7.sdf