CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07204_p7 (6598)

Formula C₂₄H₂₂N₅O

MW 396.47

InChIKey DQIXTEDFNFZMCM-HSKYAXNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.4051

PSA 91.33

MR 119.184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.19436

PM7_Total_Energy_ev -4462.48925

PM7_Electronic_Energy_ev -38747.38273

PM7_Dipole_Debye 23.60433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.2

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 399.78

PM7_COSMO_Volue_cubic_ang 478.95

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 11.2

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -7.5215

PM7_Electronigativity_ev 7.5215

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 7.689678163653663

OPENEYE_Name [(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-[[2-(4-pyridyl)-1,7-naphthyridin-5-yl]oxy]ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(COc3cncc4c3ccc(n4)c5ccncc5)[NH3+]

Canonical_SMILES [NH3+][C@@H](Cc1c[nH]c2c1cccc2)COc1cncc2c1ccc(n2)c1ccncc1

InChI 1/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/p+1/fC24H22N5O/h25H/q+1

InChI_3D 1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/p+1/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,22,13,11,12,23,16,17,24,14,15,21,19,18,20,29,25,26,28,27,30/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;;;d3;s4;s7d8;d13s14;d11s15;d5s14;s12d15;s6s16;s17;;s22s23;s9d10;s11d12;s18d21;s13s19;s24;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s28;s29;s29;s29;/rC:-8.2833,-1.9277,0;-8.9555,-2.6758,0;-7.3049,-2.1376,0;-.8766,-.498,0;-8.6494,-3.6338,0;;.8754,2.5041,0;1.7349,.9969,0;1.7486,3.002,0;2.6081,1.4949,0;-2.6098,1.5258,0;-3.4805,.0073,0;-6.1749,-4.4974,0;-6.9912,-3.0871,0;-1.7434,.0073,0;.873,1.5041,0;-6.0707,-3.4957,0;-1.7391,1.0162,0;-7.6642,-3.8361,0;-2.6098,-.492,0;.0043,1.0087,0;-5.2052,-2.9948,0;-3.4742,-1.9929,0;-4.3397,-2.4938,0;2.6194,2.5,0;-3.4805,1.0162,0;-.868,1.5198,0;-7.1597,-4.7077,0;-3.8388,-3.3593,0;-2.6087,-1.492,0;-8.4376,-1.4521,0;-9.4444,-2.5709,0;-6.9709,-1.7655,0;-.8794,-.998,0;-8.9836,-4.0057,0;.4316,-.2524,0;.4434,2.7558,0;1.7315,.497,0;1.7498,3.502,0;3.039,1.2413,0;-2.6098,2.0258,0;-3.9131,-.2433,0;-5.803,-4.8317,0;-4.9547,-3.4275,0;-5.4557,-2.562,0;-3.2238,-2.4257,0;-3.7247,-1.5602,0;-4.5902,-2.0611,0;-7.3627,-5.1647,0;-4.2715,-3.6098,0;-3.406,-3.1089,0;-3.5883,-3.7921,0;

Duplicates DB07204_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07204_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07204_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07204_p7.sdf

Formula	C₂₄H₂₂N₅O
MW	396.47
InChIKey	DQIXTEDFNFZMCM-HSKYAXNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.4051
PSA	91.33
MR	119.184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.19436
PM7_Total_Energy_ev	-4462.48925
PM7_Electronic_Energy_ev	-38747.38273
PM7_Dipole_Debye	23.60433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.2
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	399.78
PM7_COSMO_Volue_cubic_ang	478.95
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	11.2
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-7.5215
PM7_Electronigativity_ev	7.5215
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	7.689678163653663
OPENEYE_Name	[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-[[2-(4-pyridyl)-1,7-naphthyridin-5-yl]oxy]ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(COc3cncc4c3ccc(n4)c5ccncc5)[NH3+]
Canonical_SMILES	[NH3+][C@@H](Cc1c[nH]c2c1cccc2)COc1cncc2c1ccc(n2)c1ccncc1
InChI	1/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/p+1/fC24H22N5O/h25H/q+1
InChI_3D	1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/p+1/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,22,13,11,12,23,16,17,24,14,15,21,19,18,20,29,25,26,28,27,30/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;;;d3;s4;s7d8;d13s14;d11s15;d5s14;s12d15;s6s16;s17;;s22s23;s9d10;s11d12;s18d21;s13s19;s24;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s28;s29;s29;s29;/rC:-8.2833,-1.9277,0;-8.9555,-2.6758,0;-7.3049,-2.1376,0;-.8766,-.498,0;-8.6494,-3.6338,0;;.8754,2.5041,0;1.7349,.9969,0;1.7486,3.002,0;2.6081,1.4949,0;-2.6098,1.5258,0;-3.4805,.0073,0;-6.1749,-4.4974,0;-6.9912,-3.0871,0;-1.7434,.0073,0;.873,1.5041,0;-6.0707,-3.4957,0;-1.7391,1.0162,0;-7.6642,-3.8361,0;-2.6098,-.492,0;.0043,1.0087,0;-5.2052,-2.9948,0;-3.4742,-1.9929,0;-4.3397,-2.4938,0;2.6194,2.5,0;-3.4805,1.0162,0;-.868,1.5198,0;-7.1597,-4.7077,0;-3.8388,-3.3593,0;-2.6087,-1.492,0;-8.4376,-1.4521,0;-9.4444,-2.5709,0;-6.9709,-1.7655,0;-.8794,-.998,0;-8.9836,-4.0057,0;.4316,-.2524,0;.4434,2.7558,0;1.7315,.497,0;1.7498,3.502,0;3.039,1.2413,0;-2.6098,2.0258,0;-3.9131,-.2433,0;-5.803,-4.8317,0;-4.9547,-3.4275,0;-5.4557,-2.562,0;-3.2238,-2.4257,0;-3.7247,-1.5602,0;-4.5902,-2.0611,0;-7.3627,-5.1647,0;-4.2715,-3.6098,0;-3.406,-3.1089,0;-3.5883,-3.7921,0;
Duplicates	DB07204_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07204_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07204_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07204_p7.sdf