CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06959_s0_p7_t0 (6296)

Formula C₂₅H₂₃N₄O

MW 395.48

InChIKey BUCZDJYEOAQTHL-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 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.6115

PSA 75.01

MR 124.76

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.61165

PM7_Total_Energy_ev -4412.27028

PM7_Electronic_Energy_ev -39492.95573

PM7_Dipole_Debye 22.19337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.11

PM7_LUMO_Energy_ev -3.92

PM7_COSMO_Area_square_ang 392.78

PM7_COSMO_Volue_cubic_ang 489.62

PM7_Electron_Affinity_ev 3.92

PM7_Ionization_Energy_ev 11.11

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -7.515

PM7_Electronigativity_ev 7.515

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 7.854690542420028

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

SMILES c1ccc2c(c1)C(C=N2)CC(COc3cc(cnc3)c4ccc5cnccc5c4)[NH3+]

Canonical_SMILES [NH3+][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/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/h1-9,11-15,21-22H,10,16,26H2/p+1/t21-,22-/m0/s1

AuxInfo 1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-7.4352,-7.583,0;-8.3084,-7.084,0;.8707,1.5185,0;0,1.0089,0;-6.5723,-7.0764,0;-8.3188,-6.0783,0;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;1.7414,1.0089,0;1.7371,0,0;;-.8653,-.5013,0;-6.5728,-6.0764,0;-7.4471,-5.5768,0;-1.7284,-2.0063,0;-6.2409,-4.481,0;-5.8272,-5.3993,0;-4.3155,-4.5177,0;-2.5879,-3.5101,0;-3.4517,-4.0139,0;3.4848,1.0014,0;-2.6093,-.5012,0;-7.2419,-4.5908,0;-3.9555,-3.1501,0;-1.724,-3.0063,0;-7.4322,-8.083,0;-8.7396,-7.3372,0;.8707,2.0185,0;-.4338,1.2576,0;-6.1383,-7.3247,0;-8.7529,-5.8302,0;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;-5.9929,-4.0469,0;-5.5316,-5.8025,0;-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;-4.3874,-3.402,0;-3.5236,-2.8982,0;-4.2074,-2.7181,0;

Duplicates DB06959_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p7_t0.sdf

Formula	C₂₅H₂₃N₄O
MW	395.48
InChIKey	BUCZDJYEOAQTHL-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	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.6115
PSA	75.01
MR	124.76
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.61165
PM7_Total_Energy_ev	-4412.27028
PM7_Electronic_Energy_ev	-39492.95573
PM7_Dipole_Debye	22.19337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.11
PM7_LUMO_Energy_ev	-3.92
PM7_COSMO_Area_square_ang	392.78
PM7_COSMO_Volue_cubic_ang	489.62
PM7_Electron_Affinity_ev	3.92
PM7_Ionization_Energy_ev	11.11
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-7.515
PM7_Electronigativity_ev	7.515
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	7.854690542420028
OPENEYE_Name	[(1~{S})-1-[[(3~{R})-3~{H}-indol-3-yl]methyl]-2-[[5-(6-isoquinolyl)-3-pyridyl]oxy]ethyl]ammonium
SMILES	c1ccc2c(c1)C(C=N2)CC(COc3cc(cnc3)c4ccc5cnccc5c4)[NH3+]
Canonical_SMILES	[NH3+][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/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/h1-9,11-15,21-22H,10,16,26H2/p+1/t21-,22-/m0/s1
AuxInfo	1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-7.4352,-7.583,0;-8.3084,-7.084,0;.8707,1.5185,0;0,1.0089,0;-6.5723,-7.0764,0;-8.3188,-6.0783,0;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;1.7414,1.0089,0;1.7371,0,0;;-.8653,-.5013,0;-6.5728,-6.0764,0;-7.4471,-5.5768,0;-1.7284,-2.0063,0;-6.2409,-4.481,0;-5.8272,-5.3993,0;-4.3155,-4.5177,0;-2.5879,-3.5101,0;-3.4517,-4.0139,0;3.4848,1.0014,0;-2.6093,-.5012,0;-7.2419,-4.5908,0;-3.9555,-3.1501,0;-1.724,-3.0063,0;-7.4322,-8.083,0;-8.7396,-7.3372,0;.8707,2.0185,0;-.4338,1.2576,0;-6.1383,-7.3247,0;-8.7529,-5.8302,0;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;-5.9929,-4.0469,0;-5.5316,-5.8025,0;-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;-4.3874,-3.402,0;-3.5236,-2.8982,0;-4.2074,-2.7181,0;
Duplicates	DB06959_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06959_s0_p7_t0.sdf