CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17030_p7 (13275)

Formula C₂₉H₃₁N₈O₅

MW 571.61

InChIKey YOVNFNXUCOWYSG-KTGUSHBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.9

logP 4.6453

PSA 156.88

MR 159.295

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.1321

PM7_Total_Energy_ev -6934.95989

PM7_Electronic_Energy_ev -62394.66363

PM7_Dipole_Debye 48.29545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev -4.439

PM7_COSMO_Area_square_ang 580.63

PM7_COSMO_Volue_cubic_ang 655.26

PM7_Electron_Affinity_ev 4.439

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 5.652

PM7_Global_Hardness_ev 2.826

PM7_Global_Softness_ev 0.35385704175513094

PM7_Chemical_Potential_ev -7.265

PM7_Electronigativity_ev 7.265

PM7_Back_Donation_Energy_ev -0.7065

PM7_Electrophilicity_ev 9.338327140835103

OPENEYE_Name ~{N}-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(2-morpholin-4-ium-4-ylethoxy)benzamide

SMILES c1cc(cc(c1)Oc2cc3c(cn2)nc(n3CC)c4c(non4)N)NC(=O)c5ccc(cc5)OCC[NH+]6CCOCC6

Canonical_SMILES CCn1c(nc2c1cc(nc2)Oc1cccc(c1)NC(=O)c1ccc(cc1)OCC[NH+]1CCOCC1)c1nonc1N

InChI 1/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)/p+1/fC29H31N8O5/h32,36H,30H2/q+1

InChI_3D 1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)/p+1

AuxInfo 1/1/N:26,27,1,4,5,2,3,6,7,22,23,28,24,25,29,9,8,10,11,14,15,16,12,13,19,17,18,20,21,36,30,37,31,32,33,35,34,38,40,42,41,39/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;d10;d8s12;s4d9;s6d7;d5s9;;s17;s8;s17;s11;;;s22;s23;;s26;;s28;s10d19;s12d20;d17;d18;s13s20s27;s22s23s28;s18;s14s21;d21;s32s33;s24s25;s16s19;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s36;s37;s35;/rC:-2.6041,-1.5153,0;-5.2182,2.9772,0;-6.0791,1.4708,0;-3.4702,-1.0153,0;-1.735,-1.0102,0;-6.0909,3.476,0;-6.9518,1.9696,0;.868,.5079,0;-2.6069,.4898,0;.868,-1.5037,0;-5.2167,1.9771,0;1.736,-1.0071,0;1.736,0,0;-3.476,-.0153,0;-6.9622,2.9747,0;-1.732,-.005,0;4.2858,-.5035,0;4.8756,-1.313,0;;3.2858,-.5036,0;-4.3485,1.4809,0;-7.5051,8.1608,0;-8.8304,7.0411,0;-8.1539,8.9286,0;-9.4792,7.8089,0;3.3119,2.2131,0;3.0029,1.262,0;-7.8391,5.4709,0;-7.8347,4.4709,0;0,-1.0058,0;2.6938,-1.3184,0;4.8746,.3047,0;5.8284,-1.0045,0;2.6938,.311,0;-7.8467,7.2209,0;4.5667,-2.2641,0;-4.3442,.4809,0;-3.4847,1.9847,0;5.8275,.0001,0;-9.1442,8.7566,0;-.8675,.4975,0;-7.8304,3.471,0;-2.6034,-2.0153,0;-4.7859,3.2284,0;-6.0762,.9709,0;-3.9025,-1.2666,0;-1.302,-1.2602,0;-6.0916,3.976,0;-7.383,1.7165,0;.868,1.0079,0;-2.6098,.9898,0;.8677,-2.0037,0;-7.0718,7.9114,0;-7.1847,8.5446,0;-9.2624,6.7892,0;-8.6569,6.5721,0;-7.7212,9.1793,0;-8.3246,9.3986,0;-9.914,8.0557,0;-9.7985,7.4242,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;3.4784,1.1075,0;2.5273,1.4166,0;-7.3391,5.4731,0;-8.3391,5.4688,0;-8.3347,4.4688,0;-7.3347,4.4731,0;4.9013,-2.6356,0;4.0777,-2.3681,0;-4.7761,.229,0;-7.3541,7.1353,0;

Duplicates DB17030_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p7.sdf

Formula	C₂₉H₃₁N₈O₅
MW	571.61
InChIKey	YOVNFNXUCOWYSG-KTGUSHBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.9
logP	4.6453
PSA	156.88
MR	159.295
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.1321
PM7_Total_Energy_ev	-6934.95989
PM7_Electronic_Energy_ev	-62394.66363
PM7_Dipole_Debye	48.29545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	-4.439
PM7_COSMO_Area_square_ang	580.63
PM7_COSMO_Volue_cubic_ang	655.26
PM7_Electron_Affinity_ev	4.439
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	5.652
PM7_Global_Hardness_ev	2.826
PM7_Global_Softness_ev	0.35385704175513094
PM7_Chemical_Potential_ev	-7.265
PM7_Electronigativity_ev	7.265
PM7_Back_Donation_Energy_ev	-0.7065
PM7_Electrophilicity_ev	9.338327140835103
OPENEYE_Name	~{N}-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(2-morpholin-4-ium-4-ylethoxy)benzamide
SMILES	c1cc(cc(c1)Oc2cc3c(cn2)nc(n3CC)c4c(non4)N)NC(=O)c5ccc(cc5)OCC[NH+]6CCOCC6
Canonical_SMILES	CCn1c(nc2c1cc(nc2)Oc1cccc(c1)NC(=O)c1ccc(cc1)OCC[NH+]1CCOCC1)c1nonc1N
InChI	1/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)/p+1/fC29H31N8O5/h32,36H,30H2/q+1
InChI_3D	1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)/p+1
AuxInfo	1/1/N:26,27,1,4,5,2,3,6,7,22,23,28,24,25,29,9,8,10,11,14,15,16,12,13,19,17,18,20,21,36,30,37,31,32,33,35,34,38,40,42,41,39/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;d10;d8s12;s4d9;s6d7;d5s9;;s17;s8;s17;s11;;;s22;s23;;s26;;s28;s10d19;s12d20;d17;d18;s13s20s27;s22s23s28;s18;s14s21;d21;s32s33;s24s25;s16s19;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s36;s37;s35;/rC:-2.6041,-1.5153,0;-5.2182,2.9772,0;-6.0791,1.4708,0;-3.4702,-1.0153,0;-1.735,-1.0102,0;-6.0909,3.476,0;-6.9518,1.9696,0;.868,.5079,0;-2.6069,.4898,0;.868,-1.5037,0;-5.2167,1.9771,0;1.736,-1.0071,0;1.736,0,0;-3.476,-.0153,0;-6.9622,2.9747,0;-1.732,-.005,0;4.2858,-.5035,0;4.8756,-1.313,0;;3.2858,-.5036,0;-4.3485,1.4809,0;-7.5051,8.1608,0;-8.8304,7.0411,0;-8.1539,8.9286,0;-9.4792,7.8089,0;3.3119,2.2131,0;3.0029,1.262,0;-7.8391,5.4709,0;-7.8347,4.4709,0;0,-1.0058,0;2.6938,-1.3184,0;4.8746,.3047,0;5.8284,-1.0045,0;2.6938,.311,0;-7.8467,7.2209,0;4.5667,-2.2641,0;-4.3442,.4809,0;-3.4847,1.9847,0;5.8275,.0001,0;-9.1442,8.7566,0;-.8675,.4975,0;-7.8304,3.471,0;-2.6034,-2.0153,0;-4.7859,3.2284,0;-6.0762,.9709,0;-3.9025,-1.2666,0;-1.302,-1.2602,0;-6.0916,3.976,0;-7.383,1.7165,0;.868,1.0079,0;-2.6098,.9898,0;.8677,-2.0037,0;-7.0718,7.9114,0;-7.1847,8.5446,0;-9.2624,6.7892,0;-8.6569,6.5721,0;-7.7212,9.1793,0;-8.3246,9.3986,0;-9.914,8.0557,0;-9.7985,7.4242,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;3.4784,1.1075,0;2.5273,1.4166,0;-7.3391,5.4731,0;-8.3391,5.4688,0;-8.3347,4.4688,0;-7.3347,4.4731,0;4.9013,-2.6356,0;4.0777,-2.3681,0;-4.7761,.229,0;-7.3541,7.1353,0;
Duplicates	DB17030_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p7.sdf