CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06963 (6302)

Formula C₂₄H₂₅N₅O

MW 399.49

InChIKey ZFGCLYUGFRNYFE-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 5.0932

PSA 85.83

MR 119.918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.47409

PM7_Total_Energy_ev -4510.79597

PM7_Electronic_Energy_ev -38566.5596

PM7_Dipole_Debye 4.77611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 440.85

PM7_COSMO_Volue_cubic_ang 490.86

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 2.512269053117783

OPENEYE_Name 3-[3-[3-methyl-6-[[(1~{S})-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanamide

SMILES c1ccc(cc1)C(C)Nc2cc3c(cn2)c(nn3c4cccc(c4)CCC(=O)N)C

Canonical_SMILES NC(=O)CCc1cccc(c1)n1nc(c2c1cc(nc2)N[C@H](c1ccccc1)C)C

InChI 1/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/f/h27H,25H2

InChI_3D 1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1

AuxInfo 1/1/N:21,20,1,2,3,4,7,5,6,8,22,23,9,10,11,24,17,14,13,16,12,15,19,18,28,25,29,26,27,30/E:(4,5)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d11;d5s6;s7d9;d10s12;d8s9;s12;s10;;s17;;s14;s19s22;s13s21;s11d18;d17;s15s16s26;s19;s18s24;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;/rC:-3.6217,3.2461,0;-2.6217,3.2519,0;-4.1217,2.38,0;4.2954,2.4328,0;-2.1166,2.3828,0;-3.6166,1.511,0;3.6242,3.174,0;3.9848,1.4768,0;2.3347,2.013,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;-2.6115,1.5079,0;2.6454,2.969,0;1.736,0,0;3.0029,1.262,0;2.6938,-1.3184,0;;.6413,5.2014,0;3.0028,-2.2695,0;-1.2295,-.8696,0;1.9774,3.7131,0;1.3093,4.4573,0;-1.732,-.005,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,.311,0;-.3372,4.9949,0;-.8675,.4975,0;.9517,6.152,0;-3.873,3.6784,0;-2.3736,3.686,0;-4.6217,2.3793,0;4.7844,2.5374,0;-1.6166,2.3858,0;-3.8666,1.078,0;3.7787,3.6496,0;4.3204,1.1062,0;1.8453,1.9105,0;.868,1.0079,0;.8677,-2.0037,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-.7972,-.6183,0;-1.6618,-1.1209,0;-.9783,-1.3019,0;1.6053,3.3791,0;2.3494,4.0471,0;1.6814,4.7913,0;.9373,4.1232,0;-2.1643,-.2563,0;-.4924,4.5196,0;-.6712,5.367,0;-.8689,.9975,0;

Duplicates DB06963

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06963.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06963.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06963.sdf

Formula	C₂₄H₂₅N₅O
MW	399.49
InChIKey	ZFGCLYUGFRNYFE-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	5.0932
PSA	85.83
MR	119.918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.47409
PM7_Total_Energy_ev	-4510.79597
PM7_Electronic_Energy_ev	-38566.5596
PM7_Dipole_Debye	4.77611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	440.85
PM7_COSMO_Volue_cubic_ang	490.86
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	2.512269053117783
OPENEYE_Name	3-[3-[3-methyl-6-[[(1~{S})-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanamide
SMILES	c1ccc(cc1)C(C)Nc2cc3c(cn2)c(nn3c4cccc(c4)CCC(=O)N)C
Canonical_SMILES	NC(=O)CCc1cccc(c1)n1nc(c2c1cc(nc2)N[C@H](c1ccccc1)C)C
InChI	1/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/f/h27H,25H2
InChI_3D	1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1
AuxInfo	1/1/N:21,20,1,2,3,4,7,5,6,8,22,23,9,10,11,24,17,14,13,16,12,15,19,18,28,25,29,26,27,30/E:(4,5)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d11;d5s6;s7d9;d10s12;d8s9;s12;s10;;s17;;s14;s19s22;s13s21;s11d18;d17;s15s16s26;s19;s18s24;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;/rC:-3.6217,3.2461,0;-2.6217,3.2519,0;-4.1217,2.38,0;4.2954,2.4328,0;-2.1166,2.3828,0;-3.6166,1.511,0;3.6242,3.174,0;3.9848,1.4768,0;2.3347,2.013,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;-2.6115,1.5079,0;2.6454,2.969,0;1.736,0,0;3.0029,1.262,0;2.6938,-1.3184,0;;.6413,5.2014,0;3.0028,-2.2695,0;-1.2295,-.8696,0;1.9774,3.7131,0;1.3093,4.4573,0;-1.732,-.005,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,.311,0;-.3372,4.9949,0;-.8675,.4975,0;.9517,6.152,0;-3.873,3.6784,0;-2.3736,3.686,0;-4.6217,2.3793,0;4.7844,2.5374,0;-1.6166,2.3858,0;-3.8666,1.078,0;3.7787,3.6496,0;4.3204,1.1062,0;1.8453,1.9105,0;.868,1.0079,0;.8677,-2.0037,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-.7972,-.6183,0;-1.6618,-1.1209,0;-.9783,-1.3019,0;1.6053,3.3791,0;2.3494,4.0471,0;1.6814,4.7913,0;.9373,4.1232,0;-2.1643,-.2563,0;-.4924,4.5196,0;-.6712,5.367,0;-.8689,.9975,0;
Duplicates	DB06963
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06963.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06963.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06963.sdf