CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12686_p0 (10467)

Formula C₁₉H₃₁N₅O₂

MW 361.49

InChIKey HUXYBQXJVXOMKX-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.2622

PSA 81.33

MR 109.993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.7487

PM7_Total_Energy_ev -4273.48138

PM7_Electronic_Energy_ev -36669.67706

PM7_Dipole_Debye 2.22522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev 0.426

PM7_COSMO_Area_square_ang 394.83

PM7_COSMO_Volue_cubic_ang 458.68

PM7_Electron_Affinity_ev -0.426

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -4.0675

PM7_Electronigativity_ev 4.0675

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 1.840943167909202

OPENEYE_Name ~{N}-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-methyl-butanamide

SMILES c12c([nH]nc1NC(=O)CC(C)C)C(N(C2)C(=O)C3CCN(CC3)C)(C)C

Canonical_SMILES CC(CC(=O)Nc1n[nH]c2c1CN(C2(C)C)C(=O)C1CCN(CC1)C)C

InChI 1/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)/f/h20-21H

InChI_3D 1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)

AuxInfo 1/1/N:15,16,13,14,17,7,8,9,10,18,6,19,11,1,5,2,3,4,12,24,21,20,23,22,26,25/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s1;;;s7;s8;s4s7s8;s2;s12;s12;;;;s5;s15s16s18;d3;s2s20;s4s6s12;s9s10s17;s3s5;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s24;/rC:1.5339,-.5155,0;1.544,.4845,0;.5797,-.8148,0;4.084,-.0256,0;-.7191,-1.9607,0;2.4888,-.8311,0;5.7194,-.9052,0;5.1162,-2.5319,0;6.6619,-1.2546,0;6.0587,-2.8814,0;4.9513,-1.5456,0;2.4969,.796,0;1.7859,2.395,0;3.3643,1.2936,0;-2.7921,-1.1226,0;-2.7039,.2888,0;7.7739,-2.5922,0;-1.3807,-1.2109,0;-2.0423,-.461,0;;.5961,.8031,0;3.084,-.0206,0;6.8363,-2.2445,0;.2611,-1.7627,0;4.5883,.8379,0;-1.0377,-2.9086,0;2.9205,-1.0833,0;2.2831,-1.2868,0;5.3377,-.5822,0;5.9716,-.4734,0;5.026,-3.0237,0;4.6162,-2.528,0;6.7507,-.7626,0;7.1619,-1.2557,0;6.4385,-3.2066,0;5.8053,-3.3124,0;4.4803,-1.7133,0;2.2427,2.5982,0;1.329,2.1919,0;1.5827,2.8519,0;3.6131,.8599,0;3.1155,1.7273,0;3.798,1.5425,0;-3.1229,-.7477,0;-2.4613,-1.4976,0;-3.1671,-1.4535,0;-3.0788,-.042,0;-2.329,.6196,0;-3.0347,.6637,0;7.9478,-2.1234,0;7.6001,-3.061,0;8.2428,-2.766,0;-1.7556,-1.5417,0;-1.0058,-.8801,0;-1.6674,-.1302,0;.4464,1.2802,0;.5919,-2.1376,0;

Duplicates DB12686_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p0.sdf

Formula	C₁₉H₃₁N₅O₂
MW	361.49
InChIKey	HUXYBQXJVXOMKX-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.2622
PSA	81.33
MR	109.993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.7487
PM7_Total_Energy_ev	-4273.48138
PM7_Electronic_Energy_ev	-36669.67706
PM7_Dipole_Debye	2.22522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	0.426
PM7_COSMO_Area_square_ang	394.83
PM7_COSMO_Volue_cubic_ang	458.68
PM7_Electron_Affinity_ev	-0.426
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-4.0675
PM7_Electronigativity_ev	4.0675
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	1.840943167909202
OPENEYE_Name	~{N}-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-methyl-butanamide
SMILES	c12c([nH]nc1NC(=O)CC(C)C)C(N(C2)C(=O)C3CCN(CC3)C)(C)C
Canonical_SMILES	CC(CC(=O)Nc1n[nH]c2c1CN(C2(C)C)C(=O)C1CCN(CC1)C)C
InChI	1/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)/f/h20-21H
InChI_3D	1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
AuxInfo	1/1/N:15,16,13,14,17,7,8,9,10,18,6,19,11,1,5,2,3,4,12,24,21,20,23,22,26,25/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s1;;;s7;s8;s4s7s8;s2;s12;s12;;;;s5;s15s16s18;d3;s2s20;s4s6s12;s9s10s17;s3s5;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s24;/rC:1.5339,-.5155,0;1.544,.4845,0;.5797,-.8148,0;4.084,-.0256,0;-.7191,-1.9607,0;2.4888,-.8311,0;5.7194,-.9052,0;5.1162,-2.5319,0;6.6619,-1.2546,0;6.0587,-2.8814,0;4.9513,-1.5456,0;2.4969,.796,0;1.7859,2.395,0;3.3643,1.2936,0;-2.7921,-1.1226,0;-2.7039,.2888,0;7.7739,-2.5922,0;-1.3807,-1.2109,0;-2.0423,-.461,0;;.5961,.8031,0;3.084,-.0206,0;6.8363,-2.2445,0;.2611,-1.7627,0;4.5883,.8379,0;-1.0377,-2.9086,0;2.9205,-1.0833,0;2.2831,-1.2868,0;5.3377,-.5822,0;5.9716,-.4734,0;5.026,-3.0237,0;4.6162,-2.528,0;6.7507,-.7626,0;7.1619,-1.2557,0;6.4385,-3.2066,0;5.8053,-3.3124,0;4.4803,-1.7133,0;2.2427,2.5982,0;1.329,2.1919,0;1.5827,2.8519,0;3.6131,.8599,0;3.1155,1.7273,0;3.798,1.5425,0;-3.1229,-.7477,0;-2.4613,-1.4976,0;-3.1671,-1.4535,0;-3.0788,-.042,0;-2.329,.6196,0;-3.0347,.6637,0;7.9478,-2.1234,0;7.6001,-3.061,0;8.2428,-2.766,0;-1.7556,-1.5417,0;-1.0058,-.8801,0;-1.6674,-.1302,0;.4464,1.2802,0;.5919,-2.1376,0;
Duplicates	DB12686_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p0.sdf