CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12686_p7 (10468)

Formula C₁₉H₃₂N₅O₂

MW 362.49

InChIKey HUXYBQXJVXOMKX-KBWLSROENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.4764

PSA 82.53

MR 110.956

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.11364

PM7_Total_Energy_ev -4280.91083

PM7_Electronic_Energy_ev -37085.06829

PM7_Dipole_Debye 26.41603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.991

PM7_LUMO_Energy_ev -3.626

PM7_COSMO_Area_square_ang 397.13

PM7_COSMO_Volue_cubic_ang 463.41

PM7_Electron_Affinity_ev 3.626

PM7_Ionization_Energy_ev 10.991

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -7.3085

PM7_Electronigativity_ev 7.3085

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 7.252433435166327

OPENEYE_Name ~{N}-[6,6-dimethyl-5-(1-methylpiperidin-1-ium-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)C3CC[NH+](CC3)C)(C)C

Canonical_SMILES CC(CC(=O)Nc1n[nH]c2c1CN(C2(C)C)C(=O)[C@@H]1CC[N@@H+](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)/p+1/fC19H32N5O2/h20-21,23H/q+1

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)/p+1

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:58nCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.5339,-.5155,0;1.544,.4845,0;.5797,-.8148,0;4.084,-.0256,0;-.7191,-1.9607,0;2.4888,-.8311,0;5.1162,-2.5319,0;5.7194,-.9052,0;6.0587,-2.8814,0;6.6619,-1.2546,0;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;7.6992,-3.767,0;-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;4.6162,-2.528,0;5.0259,-3.0237,0;5.9716,-.4734,0;5.3377,-.5822,0;5.8053,-3.3124,0;6.4385,-3.2066,0;7.1619,-1.2557,0;6.7507,-.7626,0;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;7.2642,-4.0135,0;7.9458,-4.202,0;8.1342,-3.5205,0;-1.7556,-1.5417,0;-1.0058,-.8801,0;-1.6674,-.1302,0;.4464,1.2802,0;.5919,-2.1376,0;7.3069,-2.0754,0;

Duplicates DB12686_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p7.sdf

Formula	C₁₉H₃₂N₅O₂
MW	362.49
InChIKey	HUXYBQXJVXOMKX-KBWLSROENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.4764
PSA	82.53
MR	110.956
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.11364
PM7_Total_Energy_ev	-4280.91083
PM7_Electronic_Energy_ev	-37085.06829
PM7_Dipole_Debye	26.41603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.991
PM7_LUMO_Energy_ev	-3.626
PM7_COSMO_Area_square_ang	397.13
PM7_COSMO_Volue_cubic_ang	463.41
PM7_Electron_Affinity_ev	3.626
PM7_Ionization_Energy_ev	10.991
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-7.3085
PM7_Electronigativity_ev	7.3085
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	7.252433435166327
OPENEYE_Name	~{N}-[6,6-dimethyl-5-(1-methylpiperidin-1-ium-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)C3CC[NH+](CC3)C)(C)C
Canonical_SMILES	CC(CC(=O)Nc1n[nH]c2c1CN(C2(C)C)C(=O)[C@@H]1CC[N@@H+](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)/p+1/fC19H32N5O2/h20-21,23H/q+1
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)/p+1
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:58nCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.5339,-.5155,0;1.544,.4845,0;.5797,-.8148,0;4.084,-.0256,0;-.7191,-1.9607,0;2.4888,-.8311,0;5.1162,-2.5319,0;5.7194,-.9052,0;6.0587,-2.8814,0;6.6619,-1.2546,0;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;7.6992,-3.767,0;-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;4.6162,-2.528,0;5.0259,-3.0237,0;5.9716,-.4734,0;5.3377,-.5822,0;5.8053,-3.3124,0;6.4385,-3.2066,0;7.1619,-1.2557,0;6.7507,-.7626,0;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;7.2642,-4.0135,0;7.9458,-4.202,0;8.1342,-3.5205,0;-1.7556,-1.5417,0;-1.0058,-.8801,0;-1.6674,-.1302,0;.4464,1.2802,0;.5919,-2.1376,0;7.3069,-2.0754,0;
Duplicates	DB12686_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12686_p7.sdf