CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06959_s0_p0_t1 (6295)

Formula C₂₅H₂₃N₄O

MW 395.48

InChIKey LHQWPYOYDRVMFI-CDPMYULTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.0101

PSA 78.44

MR 121.389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.92814

PM7_Total_Energy_ev -4413.14915

PM7_Electronic_Energy_ev -38436.8631

PM7_Dipole_Debye 21.60694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.014

PM7_LUMO_Energy_ev -3.581

PM7_COSMO_Area_square_ang 408.6

PM7_COSMO_Volue_cubic_ang 491.36

PM7_Electron_Affinity_ev 3.581

PM7_Ionization_Energy_ev 11.014

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -7.2975

PM7_Electronigativity_ev 7.2975

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 7.164470099556034

OPENEYE_Name [(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-[[5-(6-isoquinolyl)-3-pyridyl]oxy]ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5cnccc5c4)[NH3+]

Canonical_SMILES [NH3+][C@@H](Cc1c[nH]c2c1cccc2)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/h1-9,11-15,22,29H,10,16,26H2/p+1/fC25H23N4O/h26H/q+1

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/h1-9,11-15,22,29H,10,16,26H2/p+1/t22-/m0/s1

AuxInfo 1/1/N:1,2,3,6,5,4,7,10,8,23,9,11,12,14,13,24,18,17,15,19,20,25,22,16,21,29,26,27,28,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;d7;;;;;s4s11;d3;s7s8d15;s5d8;d9s12s18;d14s16;d6s16;s9d13;s20;;s23s24;s10d11;d12s13;s14s21;s25;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s28;s29;s29;s29;/rC:-4.913,-7.7202,0;-5.8959,-7.9337,0;-4.6108,-6.7663,0;.8707,1.5185,0;0,1.0089,0;-6.5766,-7.1933,0;2.6039,-.5053,0;.8707,-.4993,0;-.8653,-1.5013,0;3.4805,-.0073,0;2.6125,1.5125,0;-1.7373,-.0012,0;-2.6004,-1.5063,0;-6.1012,-4.6159,0;1.7414,1.0089,0;-5.2803,-6.0235,0;1.7371,0,0;;-.8653,-.5013,0;-5.1794,-5.0215,0;-6.2644,-6.2372,0;-1.7284,-2.0063,0;-4.3155,-4.5177,0;-2.5879,-3.5101,0;-3.4517,-4.0139,0;3.4848,1.0014,0;-2.6093,-.5012,0;-6.7716,-5.3673,0;-3.9555,-3.1501,0;-1.724,-3.0063,0;-4.5763,-8.0898,0;-6.0469,-8.4103,0;-4.1221,-6.6605,0;.8707,2.0185,0;-.4338,1.2576,0;-7.0652,-7.2994,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4315,-1.75,0;3.9121,-.2597,0;2.614,2.0125,0;-1.7373,.4988,0;-3.0319,-1.7588,0;-6.2074,-4.1273,0;-4.5674,-4.0858,0;-4.0636,-4.9496,0;-2.8398,-3.0782,0;-2.336,-3.942,0;-3.1998,-4.4458,0;-7.2691,-5.3172,0;-4.3874,-3.402,0;-3.5236,-2.8982,0;-4.2074,-2.7181,0;

Duplicates DB06959_s0_p0_t1;DB06959_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t1.sdf

Formula	C₂₅H₂₃N₄O
MW	395.48
InChIKey	LHQWPYOYDRVMFI-CDPMYULTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.0101
PSA	78.44
MR	121.389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.92814
PM7_Total_Energy_ev	-4413.14915
PM7_Electronic_Energy_ev	-38436.8631
PM7_Dipole_Debye	21.60694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.014
PM7_LUMO_Energy_ev	-3.581
PM7_COSMO_Area_square_ang	408.6
PM7_COSMO_Volue_cubic_ang	491.36
PM7_Electron_Affinity_ev	3.581
PM7_Ionization_Energy_ev	11.014
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-7.2975
PM7_Electronigativity_ev	7.2975
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	7.164470099556034
OPENEYE_Name	[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-[[5-(6-isoquinolyl)-3-pyridyl]oxy]ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5cnccc5c4)[NH3+]
Canonical_SMILES	[NH3+][C@@H](Cc1c[nH]c2c1cccc2)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/h1-9,11-15,22,29H,10,16,26H2/p+1/fC25H23N4O/h26H/q+1
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/h1-9,11-15,22,29H,10,16,26H2/p+1/t22-/m0/s1
AuxInfo	1/1/N:1,2,3,6,5,4,7,10,8,23,9,11,12,14,13,24,18,17,15,19,20,25,22,16,21,29,26,27,28,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;d7;;;;;s4s11;d3;s7s8d15;s5d8;d9s12s18;d14s16;d6s16;s9d13;s20;;s23s24;s10d11;d12s13;s14s21;s25;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s28;s29;s29;s29;/rC:-4.913,-7.7202,0;-5.8959,-7.9337,0;-4.6108,-6.7663,0;.8707,1.5185,0;0,1.0089,0;-6.5766,-7.1933,0;2.6039,-.5053,0;.8707,-.4993,0;-.8653,-1.5013,0;3.4805,-.0073,0;2.6125,1.5125,0;-1.7373,-.0012,0;-2.6004,-1.5063,0;-6.1012,-4.6159,0;1.7414,1.0089,0;-5.2803,-6.0235,0;1.7371,0,0;;-.8653,-.5013,0;-5.1794,-5.0215,0;-6.2644,-6.2372,0;-1.7284,-2.0063,0;-4.3155,-4.5177,0;-2.5879,-3.5101,0;-3.4517,-4.0139,0;3.4848,1.0014,0;-2.6093,-.5012,0;-6.7716,-5.3673,0;-3.9555,-3.1501,0;-1.724,-3.0063,0;-4.5763,-8.0898,0;-6.0469,-8.4103,0;-4.1221,-6.6605,0;.8707,2.0185,0;-.4338,1.2576,0;-7.0652,-7.2994,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4315,-1.75,0;3.9121,-.2597,0;2.614,2.0125,0;-1.7373,.4988,0;-3.0319,-1.7588,0;-6.2074,-4.1273,0;-4.5674,-4.0858,0;-4.0636,-4.9496,0;-2.8398,-3.0782,0;-2.336,-3.942,0;-3.1998,-4.4458,0;-7.2691,-5.3172,0;-4.3874,-3.402,0;-3.5236,-2.8982,0;-4.2074,-2.7181,0;
Duplicates	DB06959_s0_p0_t1;DB06959_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p0_t1.sdf