CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112181_t1 (13334)

Formula C₁₇H₂₀N₃O₄

MW 330.36

InChIKey YWRWVCJXDBZVRI-KTSNHFDZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.4837

PSA 104.64

MR 89.8845

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.35726

PM7_Total_Energy_ev -4097.19157

PM7_Electronic_Energy_ev -28393.64649

PM7_Dipole_Debye 22.13773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.714

PM7_LUMO_Energy_ev 1.639

PM7_COSMO_Area_square_ang 369.04

PM7_COSMO_Volue_cubic_ang 404.19

PM7_Electron_Affinity_ev -1.639

PM7_Ionization_Energy_ev 4.714

PM7_Energy_Gap_ev 6.353

PM7_Global_Hardness_ev 3.1765

PM7_Global_Softness_ev 0.31481189988981584

PM7_Chemical_Potential_ev -1.5375

PM7_Electronigativity_ev 1.5375

PM7_Back_Donation_Energy_ev -0.794125

PM7_Electrophilicity_ev 0.372092908861955

OPENEYE_Name (5~{R})-5-[4-[3-(1~{H}-imidazol-5-yl)propoxy]phenyl]-5-nitroso-pentanoate

SMILES c1cc(ccc1C(CCCC(=O)[O-])N=O)OCCCc2cnc[nH]2

Canonical_SMILES O=N[C@@H](c1ccc(cc1)OCCCc1cnc[nH]1)CCCC(=O)O

InChI 1/C17H21N3O4/c21-17(22)5-1-4-16(20-23)13-6-8-15(9-7-13)24-10-2-3-14-11-18-12-19-14/h6-9,11-12,16H,1-5,10H2,(H,18,19)(H,21,22)/p-1/fC17H20N3O4/h19H/q-1

InChI_3D 1S/C17H21N3O4/c21-17(22)5-1-4-16(20-23)13-6-8-15(9-7-13)24-10-2-3-14-11-18-12-19-14/h6-9,11-12,16H,1-5,10H2,(H,18,19)(H,21,22)/t16-/m1/s1

AuxInfo 1/1/N:16,15,12,13,14,1,2,3,4,17,5,6,7,9,8,10,11,20,18,19,21,22,23,24/E:(6,7)(8,9)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNOO-OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;;s9;s10;s11;s12;s13s14;s15;s6s9;s10;s5d6;d11;s11;d19;s8s17;s1;s2;s3;s4;s5;s6;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-3.7861,4.825,0;-5.4831,4.4636,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-4.7382,5.1309,0;-4.3195,3.1646,0;-.3065,.9519,0;-4.9465,6.1089,0;-5.7797,10.0212,0;-1.2577,1.2606,0;-5.1548,7.087,0;-5.5714,9.0431,0;-2.2089,1.5692,0;-5.3631,8.0651,0;-3.16,1.8779,0;.5007,1.5426,0;-5.9246,5.9007,0;1.0014,0,0;-5.0368,10.6906,0;-6.7309,10.3299,0;-6.594,6.6435,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.4575,6.2131,0;-1.412,.785,0;-1.1034,1.7361,0;-5.6438,6.9829,0;-4.6658,7.1912,0;-5.0824,9.1473,0;-6.0604,8.939,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-5.8521,7.9609,0;-4.8741,8.1692,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;

Duplicates CHEMBL112181_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t1.sdf

Formula	C₁₇H₂₀N₃O₄
MW	330.36
InChIKey	YWRWVCJXDBZVRI-KTSNHFDZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.4837
PSA	104.64
MR	89.8845
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.35726
PM7_Total_Energy_ev	-4097.19157
PM7_Electronic_Energy_ev	-28393.64649
PM7_Dipole_Debye	22.13773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.714
PM7_LUMO_Energy_ev	1.639
PM7_COSMO_Area_square_ang	369.04
PM7_COSMO_Volue_cubic_ang	404.19
PM7_Electron_Affinity_ev	-1.639
PM7_Ionization_Energy_ev	4.714
PM7_Energy_Gap_ev	6.353
PM7_Global_Hardness_ev	3.1765
PM7_Global_Softness_ev	0.31481189988981584
PM7_Chemical_Potential_ev	-1.5375
PM7_Electronigativity_ev	1.5375
PM7_Back_Donation_Energy_ev	-0.794125
PM7_Electrophilicity_ev	0.372092908861955
OPENEYE_Name	(5~{R})-5-[4-[3-(1~{H}-imidazol-5-yl)propoxy]phenyl]-5-nitroso-pentanoate
SMILES	c1cc(ccc1C(CCCC(=O)[O-])N=O)OCCCc2cnc[nH]2
Canonical_SMILES	O=N[C@@H](c1ccc(cc1)OCCCc1cnc[nH]1)CCCC(=O)O
InChI	1/C17H21N3O4/c21-17(22)5-1-4-16(20-23)13-6-8-15(9-7-13)24-10-2-3-14-11-18-12-19-14/h6-9,11-12,16H,1-5,10H2,(H,18,19)(H,21,22)/p-1/fC17H20N3O4/h19H/q-1
InChI_3D	1S/C17H21N3O4/c21-17(22)5-1-4-16(20-23)13-6-8-15(9-7-13)24-10-2-3-14-11-18-12-19-14/h6-9,11-12,16H,1-5,10H2,(H,18,19)(H,21,22)/t16-/m1/s1
AuxInfo	1/1/N:16,15,12,13,14,1,2,3,4,17,5,6,7,9,8,10,11,20,18,19,21,22,23,24/E:(6,7)(8,9)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNOO-OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;;s9;s10;s11;s12;s13s14;s15;s6s9;s10;s5d6;d11;s11;d19;s8s17;s1;s2;s3;s4;s5;s6;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-3.7861,4.825,0;-5.4831,4.4636,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-4.7382,5.1309,0;-4.3195,3.1646,0;-.3065,.9519,0;-4.9465,6.1089,0;-5.7797,10.0212,0;-1.2577,1.2606,0;-5.1548,7.087,0;-5.5714,9.0431,0;-2.2089,1.5692,0;-5.3631,8.0651,0;-3.16,1.8779,0;.5007,1.5426,0;-5.9246,5.9007,0;1.0014,0,0;-5.0368,10.6906,0;-6.7309,10.3299,0;-6.594,6.6435,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.4575,6.2131,0;-1.412,.785,0;-1.1034,1.7361,0;-5.6438,6.9829,0;-4.6658,7.1912,0;-5.0824,9.1473,0;-6.0604,8.939,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-5.8521,7.9609,0;-4.8741,8.1692,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;
Duplicates	CHEMBL112181_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t1.sdf