CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06959_s0_p0_t0 (6294)

Formula C₂₅H₂₂N₄O

MW 394.48

InChIKey BUCZDJYEOAQTHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 5.0286

PSA 73.39

MR 123.502

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.28464

PM7_Total_Energy_ev -4405.43244

PM7_Electronic_Energy_ev -38997.47519

PM7_Dipole_Debye 2.1713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 391.51

PM7_COSMO_Volue_cubic_ang 486.82

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 3.5338013906447534

OPENEYE_Name (2~{S})-1-[(3~{R})-3~{H}-indol-3-yl]-3-[[5-(6-isoquinolyl)-3-pyridyl]oxy]propan-2-amine

SMILES c1ccc2c(c1)C(C=N2)CC(COc3cc(cnc3)c4ccc5cnccc5c4)N

Canonical_SMILES N[C@@H](C[C@H]1C=Nc2c1cccc2)COc1cncc(c1)c1ccc2c(c1)ccnc2

InChI 1/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2

InChI_3D 1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1

AuxInfo 1/0/N:1,2,5,6,4,3,7,10,8,23,9,11,12,21,13,24,16,15,14,17,22,25,20,18,19,29,26,27,28,30/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;d7;;;;s3s11;s7s8d14;s4d8;d9s12s16;d5;d6s18;s9d13;;s18s21;s22;;s23s24;s10d11;d12s13;s19d21;s25;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s24;s24;s25;s29;s29;/rC:-9.2032,-4.5435,0;-10.0735,-4.0394,0;.8707,1.5185,0;0,1.0089,0;-8.3374,-4.0419,0;-10.0781,-3.0337,0;2.6039,-.5053,0;.8707,-.4993,0;-1.7328,-.0038,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8653,-1.5065,0;-2.6003,-1.5065,0;1.7414,1.0089,0;1.7371,0,0;;-.8653,-.5013,0;-8.3321,-3.0419,0;-9.2034,-2.5372,0;-2.6003,-.5013,0;-7.991,-1.4485,0;-7.5826,-2.3691,0;-6.0658,-1.4963,0;-4.3323,-.4988,0;-5.1991,-.9976,0;3.4848,1.0014,0;-1.7328,-2.0142,0;-8.9926,-1.5525,0;-5.6978,-.1308,0;-3.4656,-.0001,0;-9.2032,-5.0435,0;-10.5062,-4.2901,0;.8707,2.0185,0;-.4338,1.2576,0;-7.9049,-4.2928,0;-10.5107,-2.7831,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.7328,.4962,0;3.9121,-.2597,0;2.614,2.0125,0;-.4315,-1.7552,0;-3.034,-1.7552,0;-7.7404,-1.0158,0;-7.2893,-2.7741,0;-6.3152,-1.063,0;-5.8164,-1.9297,0;-4.5817,-.0654,0;-4.083,-.9322,0;-4.9497,-1.4309,0;-6.1978,-.1301,0;-5.4472,.3018,0;

Duplicates DB06959_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t0.sdf

Formula	C₂₅H₂₂N₄O
MW	394.48
InChIKey	BUCZDJYEOAQTHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	5.0286
PSA	73.39
MR	123.502
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.28464
PM7_Total_Energy_ev	-4405.43244
PM7_Electronic_Energy_ev	-38997.47519
PM7_Dipole_Debye	2.1713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	391.51
PM7_COSMO_Volue_cubic_ang	486.82
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	3.5338013906447534
OPENEYE_Name	(2~{S})-1-[(3~{R})-3~{H}-indol-3-yl]-3-[[5-(6-isoquinolyl)-3-pyridyl]oxy]propan-2-amine
SMILES	c1ccc2c(c1)C(C=N2)CC(COc3cc(cnc3)c4ccc5cnccc5c4)N
Canonical_SMILES	N[C@@H](C[C@H]1C=Nc2c1cccc2)COc1cncc(c1)c1ccc2c(c1)ccnc2
InChI	1/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2
InChI_3D	1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1
AuxInfo	1/0/N:1,2,5,6,4,3,7,10,8,23,9,11,12,21,13,24,16,15,14,17,22,25,20,18,19,29,26,27,28,30/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;d7;;;;s3s11;s7s8d14;s4d8;d9s12s16;d5;d6s18;s9d13;;s18s21;s22;;s23s24;s10d11;d12s13;s19d21;s25;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s24;s24;s25;s29;s29;/rC:-9.2032,-4.5435,0;-10.0735,-4.0394,0;.8707,1.5185,0;0,1.0089,0;-8.3374,-4.0419,0;-10.0781,-3.0337,0;2.6039,-.5053,0;.8707,-.4993,0;-1.7328,-.0038,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8653,-1.5065,0;-2.6003,-1.5065,0;1.7414,1.0089,0;1.7371,0,0;;-.8653,-.5013,0;-8.3321,-3.0419,0;-9.2034,-2.5372,0;-2.6003,-.5013,0;-7.991,-1.4485,0;-7.5826,-2.3691,0;-6.0658,-1.4963,0;-4.3323,-.4988,0;-5.1991,-.9976,0;3.4848,1.0014,0;-1.7328,-2.0142,0;-8.9926,-1.5525,0;-5.6978,-.1308,0;-3.4656,-.0001,0;-9.2032,-5.0435,0;-10.5062,-4.2901,0;.8707,2.0185,0;-.4338,1.2576,0;-7.9049,-4.2928,0;-10.5107,-2.7831,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.7328,.4962,0;3.9121,-.2597,0;2.614,2.0125,0;-.4315,-1.7552,0;-3.034,-1.7552,0;-7.7404,-1.0158,0;-7.2893,-2.7741,0;-6.3152,-1.063,0;-5.8164,-1.9297,0;-4.5817,-.0654,0;-4.083,-.9322,0;-4.9497,-1.4309,0;-6.1978,-.1301,0;-5.4472,.3018,0;
Duplicates	DB06959_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t0.sdf