CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17030_p0 (13274)

Formula C₂₉H₃₀N₈O₅

MW 570.61

InChIKey YOVNFNXUCOWYSG-ZLQKCEQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.9

logP 4.4311

PSA 155.68

MR 158.333

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.0907

PM7_Total_Energy_ev -6928.13585

PM7_Electronic_Energy_ev -62653.00013

PM7_Dipole_Debye 4.7819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 579.1

PM7_COSMO_Volue_cubic_ang 653.22

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 3.3803328025477706

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-morpholinoethoxy)benzamide

SMILES c1cc(cc(c1)Oc2cc3c(cn2)nc(n3CC)c4c(non4)N)NC(=O)c5ccc(cc5)OCCN6CCOCC6

Canonical_SMILES CCn1c(nc2c1cc(nc2)Oc1cccc(c1)NC(=O)c1ccc(cc1)OCCN1CCOCC1)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)/f/h32H,30H2

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)

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.9781,6.9722,0;-8.7131,6.9646,0;-6.9825,7.9774,0;-8.7175,7.9698,0;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;-7.8434,6.4709,0;4.5667,-2.2641,0;-4.3442,.4809,0;-3.4847,1.9847,0;5.8275,.0001,0;-7.8522,8.4813,0;-.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;-6.806,6.5028,0;-6.486,7.0607,0;-9.206,7.0488,0;-8.8812,6.4937,0;-6.4899,7.8917,0;-6.8117,8.4473,0;-8.8924,8.4382,0;-9.2093,7.8799,0;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;

Duplicates DB17030_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p0.sdf

Formula	C₂₉H₃₀N₈O₅
MW	570.61
InChIKey	YOVNFNXUCOWYSG-ZLQKCEQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.9
logP	4.4311
PSA	155.68
MR	158.333
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.0907
PM7_Total_Energy_ev	-6928.13585
PM7_Electronic_Energy_ev	-62653.00013
PM7_Dipole_Debye	4.7819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	579.1
PM7_COSMO_Volue_cubic_ang	653.22
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	3.3803328025477706
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-morpholinoethoxy)benzamide
SMILES	c1cc(cc(c1)Oc2cc3c(cn2)nc(n3CC)c4c(non4)N)NC(=O)c5ccc(cc5)OCCN6CCOCC6
Canonical_SMILES	CCn1c(nc2c1cc(nc2)Oc1cccc(c1)NC(=O)c1ccc(cc1)OCCN1CCOCC1)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)/f/h32H,30H2
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)
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.9781,6.9722,0;-8.7131,6.9646,0;-6.9825,7.9774,0;-8.7175,7.9698,0;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;-7.8434,6.4709,0;4.5667,-2.2641,0;-4.3442,.4809,0;-3.4847,1.9847,0;5.8275,.0001,0;-7.8522,8.4813,0;-.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;-6.806,6.5028,0;-6.486,7.0607,0;-9.206,7.0488,0;-8.8812,6.4937,0;-6.4899,7.8917,0;-6.8117,8.4473,0;-8.8924,8.4382,0;-9.2093,7.8799,0;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;
Duplicates	DB17030_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17030_p0.sdf