CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00889_p7 (1026)

Formula C₁₈H₂₅N₄O

MW 313.42

InChIKey MFWNKCLOYSRHCJ-YCNCUZMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.8614

PSA 51.36

MR 95.9929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.64865

PM7_Total_Energy_ev -3581.25738

PM7_Electronic_Energy_ev -29896.0239

PM7_Dipole_Debye 16.22465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.893

PM7_LUMO_Energy_ev -3.425

PM7_COSMO_Area_square_ang 332.16

PM7_COSMO_Volue_cubic_ang 390.58

PM7_Electron_Affinity_ev 3.425

PM7_Ionization_Energy_ev 10.893

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -7.159

PM7_Electronigativity_ev 7.159

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 6.862785350830209

OPENEYE_Name 1-methyl-~{N}-[(1~{R},5~{S})-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

SMILES c1ccc2c(c1)c(nn2C)C(=O)NC3CC4CCCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c1nn(c2c1cccc2)C

InChI 1/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/fC18H25N4O/h19,21H/q+1

InChI_3D 1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/t12-,13+,14-

AuxInfo 1/1/N:18,17,1,2,9,10,11,3,4,12,13,16,14,15,5,6,7,8,22,19,21,20,23/E:(6,7)(10,11)(13,14)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s9;;;s10s12;s11s13;s12s13;;;d7;s6s17s19;s14s15s18;s8s16;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s22;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.7151,-4.6322,0;5.8641,-5.1847,0;6.9159,-3.6525,0;4.3107,-4.1283,0;5.3726,-2.5835,0;4.8674,-4.9764,0;6.3677,-2.7988,0;4.5216,-3.136,0;3.0029,2.2678,0;6.5328,-5.7222,0;3.2858,.5022,0;2.6938,1.3168,0;5.9206,-4.0828,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.8707,-5.1073,0;7.2143,-4.6036,0;5.6381,-5.6307,0;6.236,-5.5188,0;7.3621,-3.8781,0;7.2508,-3.2813,0;3.8649,-3.9021,0;3.9774,-4.501,0;5.6007,-2.1386,0;5.0014,-2.2485,0;4.5859,-5.3897,0;6.6527,-2.388,0;4.0223,-3.1622,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;6.0644,-5.8971,0;7.0012,-5.5473,0;6.7077,-6.1906,0;4.3155,-1.1001,0;6.4205,-4.0772,0;

Duplicates DB00889_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p7.sdf

Formula	C₁₈H₂₅N₄O
MW	313.42
InChIKey	MFWNKCLOYSRHCJ-YCNCUZMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.8614
PSA	51.36
MR	95.9929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.64865
PM7_Total_Energy_ev	-3581.25738
PM7_Electronic_Energy_ev	-29896.0239
PM7_Dipole_Debye	16.22465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.893
PM7_LUMO_Energy_ev	-3.425
PM7_COSMO_Area_square_ang	332.16
PM7_COSMO_Volue_cubic_ang	390.58
PM7_Electron_Affinity_ev	3.425
PM7_Ionization_Energy_ev	10.893
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-7.159
PM7_Electronigativity_ev	7.159
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	6.862785350830209
OPENEYE_Name	1-methyl-~{N}-[(1~{R},5~{S})-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
SMILES	c1ccc2c(c1)c(nn2C)C(=O)NC3CC4CCCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c1nn(c2c1cccc2)C
InChI	1/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/fC18H25N4O/h19,21H/q+1
InChI_3D	1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/t12-,13+,14-
AuxInfo	1/1/N:18,17,1,2,9,10,11,3,4,12,13,16,14,15,5,6,7,8,22,19,21,20,23/E:(6,7)(10,11)(13,14)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s9;;;s10s12;s11s13;s12s13;;;d7;s6s17s19;s14s15s18;s8s16;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s22;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.7151,-4.6322,0;5.8641,-5.1847,0;6.9159,-3.6525,0;4.3107,-4.1283,0;5.3726,-2.5835,0;4.8674,-4.9764,0;6.3677,-2.7988,0;4.5216,-3.136,0;3.0029,2.2678,0;6.5328,-5.7222,0;3.2858,.5022,0;2.6938,1.3168,0;5.9206,-4.0828,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.8707,-5.1073,0;7.2143,-4.6036,0;5.6381,-5.6307,0;6.236,-5.5188,0;7.3621,-3.8781,0;7.2508,-3.2813,0;3.8649,-3.9021,0;3.9774,-4.501,0;5.6007,-2.1386,0;5.0014,-2.2485,0;4.5859,-5.3897,0;6.6527,-2.388,0;4.0223,-3.1622,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;6.0644,-5.8971,0;7.0012,-5.5473,0;6.7077,-6.1906,0;4.3155,-1.1001,0;6.4205,-4.0772,0;
Duplicates	DB00889_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p7.sdf