CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00889_p0 (1025)

Formula C₁₈H₂₄N₄O

MW 312.41

InChIKey MFWNKCLOYSRHCJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.6472

PSA 50.16

MR 95.0302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.6208

PM7_Total_Energy_ev -3574.01472

PM7_Electronic_Energy_ev -29434.66274

PM7_Dipole_Debye 5.84124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 329.63

PM7_COSMO_Volue_cubic_ang 387.48

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 2.657707825203252

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

SMILES c1ccc2c(c1)c(nn2C)C(=O)NC3CC4CCCC(C3)N4C

Canonical_SMILES CN1[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)/f/h19H

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)/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:47cCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.3638,-5.0725,0;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;7.081,-5.4849,0;7.6466,-4.6602,0;7.7761,-5.3553,0;4.3155,-1.1001,0;

Duplicates DB00889_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p0.sdf

Formula	C₁₈H₂₄N₄O
MW	312.41
InChIKey	MFWNKCLOYSRHCJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.6472
PSA	50.16
MR	95.0302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.6208
PM7_Total_Energy_ev	-3574.01472
PM7_Electronic_Energy_ev	-29434.66274
PM7_Dipole_Debye	5.84124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	329.63
PM7_COSMO_Volue_cubic_ang	387.48
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	2.657707825203252
OPENEYE_Name	1-methyl-~{N}-[(1~{R},5~{S})-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
SMILES	c1ccc2c(c1)c(nn2C)C(=O)NC3CC4CCCC(C3)N4C
Canonical_SMILES	CN1[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)/f/h19H
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)/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:47cCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.3638,-5.0725,0;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;7.081,-5.4849,0;7.6466,-4.6602,0;7.7761,-5.3553,0;4.3155,-1.1001,0;
Duplicates	DB00889_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00889_p0.sdf