CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15448 (12473)

Formula C₂₂H₁₉N₅O₂

MW 385.42

InChIKey VGUSQKZDZHAAEE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.72988

PSA 113.8

MR 108.02

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.31196

PM7_Total_Energy_ev -4477.54117

PM7_Electronic_Energy_ev -35773.61774

PM7_Dipole_Debye 3.34317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 413.43

PM7_COSMO_Volue_cubic_ang 459.33

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 3.1331130381303813

OPENEYE_Name 3-[5-amino-4-(3-cyanobenzoyl)pyrazol-1-yl]-~{N}-cyclopropyl-4-methyl-benzamide

SMILES C(#N)c1cccc(c1)C(=O)c2cnn(c2N)c3cc(ccc3C)C(=O)NC4CC4

Canonical_SMILES N#Cc1cccc(c1)C(=O)c1cnn(c1N)c1cc(ccc1C)C(=O)NC1CC1

InChI 1/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29)

AuxInfo 1/1/N:22,2,3,4,6,5,19,20,7,8,1,9,14,10,11,12,21,13,15,17,16,18,23,26,24,27,25,28,29/E:(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;s1s3d7;d4s7;s5d8;s9;s6;s8d14;d13;s11s13;s12;;s19;s19s20;s14;t1;d9;s15s16s24;s16;s18s21;d17;d18;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s26;s26;s27;/rC:-3.7695,-2.2123,0;-2.9958,.3203,0;-3.5823,-.4896,0;-1.9963,.2139,0;4.1777,1.878,0;3.4374,2.5504,0;-2.1799,-1.5113,0;3.0148,.5903,0;-.3065,.9518,0;-3.1794,-1.4049,0;-1.5832,-.7024,0;3.9712,.8996,0;;2.4809,2.2411,0;2.2648,1.2595,0;1.0015,0,0;-.5888,-.8082,0;4.7144,.2305,0;4.7194,-2.2668,0;5.7188,-2.3021,0;5.2497,-1.4168,0;1.7407,2.9135,0;-4.3595,-3.0197,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.5065,-.7477,0;-.1833,-1.7223,0;5.6654,.5395,0;-3.1993,.7771,0;-4.0795,-.4367,0;-1.703,.6189,0;4.6534,2.0319,0;3.5427,3.0392,0;-1.9785,-1.9689,0;2.9116,.101,0;-.7821,1.1061,0;4.6155,-2.7559,0;4.2558,-2.0797,0;6.1945,-2.148,0;5.7881,-2.7972,0;5.6439,-1.1092,0;2.0769,3.2836,0;1.4045,2.5434,0;1.3706,3.2497,0;2.0856,-.7581,0;1.3844,-1.2663,0;4.031,-.9022,0;

Duplicates DB15448

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15448.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15448.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15448.sdf

Formula	C₂₂H₁₉N₅O₂
MW	385.42
InChIKey	VGUSQKZDZHAAEE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.72988
PSA	113.8
MR	108.02
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.31196
PM7_Total_Energy_ev	-4477.54117
PM7_Electronic_Energy_ev	-35773.61774
PM7_Dipole_Debye	3.34317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	413.43
PM7_COSMO_Volue_cubic_ang	459.33
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	3.1331130381303813
OPENEYE_Name	3-[5-amino-4-(3-cyanobenzoyl)pyrazol-1-yl]-~{N}-cyclopropyl-4-methyl-benzamide
SMILES	C(#N)c1cccc(c1)C(=O)c2cnn(c2N)c3cc(ccc3C)C(=O)NC4CC4
Canonical_SMILES	N#Cc1cccc(c1)C(=O)c1cnn(c1N)c1cc(ccc1C)C(=O)NC1CC1
InChI	1/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29)
AuxInfo	1/1/N:22,2,3,4,6,5,19,20,7,8,1,9,14,10,11,12,21,13,15,17,16,18,23,26,24,27,25,28,29/E:(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;s1s3d7;d4s7;s5d8;s9;s6;s8d14;d13;s11s13;s12;;s19;s19s20;s14;t1;d9;s15s16s24;s16;s18s21;d17;d18;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s26;s26;s27;/rC:-3.7695,-2.2123,0;-2.9958,.3203,0;-3.5823,-.4896,0;-1.9963,.2139,0;4.1777,1.878,0;3.4374,2.5504,0;-2.1799,-1.5113,0;3.0148,.5903,0;-.3065,.9518,0;-3.1794,-1.4049,0;-1.5832,-.7024,0;3.9712,.8996,0;;2.4809,2.2411,0;2.2648,1.2595,0;1.0015,0,0;-.5888,-.8082,0;4.7144,.2305,0;4.7194,-2.2668,0;5.7188,-2.3021,0;5.2497,-1.4168,0;1.7407,2.9135,0;-4.3595,-3.0197,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.5065,-.7477,0;-.1833,-1.7223,0;5.6654,.5395,0;-3.1993,.7771,0;-4.0795,-.4367,0;-1.703,.6189,0;4.6534,2.0319,0;3.5427,3.0392,0;-1.9785,-1.9689,0;2.9116,.101,0;-.7821,1.1061,0;4.6155,-2.7559,0;4.2558,-2.0797,0;6.1945,-2.148,0;5.7881,-2.7972,0;5.6439,-1.1092,0;2.0769,3.2836,0;1.4045,2.5434,0;1.3706,3.2497,0;2.0856,-.7581,0;1.3844,-1.2663,0;4.031,-.9022,0;
Duplicates	DB15448
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15448.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15448.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15448.sdf