CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100883_t1 (926)

Formula C₁₄H₁₄N₃O₅

MW 304.28

InChIKey IPXYIDPOFLYAOJ-QFIGIGLSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 1.397

PSA 120.6

MR 74.1615

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.45345

PM7_Total_Energy_ev -3944.05752

PM7_Electronic_Energy_ev -28678.22823

PM7_Dipole_Debye 7.66359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.332

PM7_LUMO_Energy_ev 3.296

PM7_COSMO_Area_square_ang 282.64

PM7_COSMO_Volue_cubic_ang 325.8

PM7_Electron_Affinity_ev -3.296

PM7_Ionization_Energy_ev 5.332

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -1.018

PM7_Electronigativity_ev 1.018

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 0.12011172925359295

OPENEYE_Name (2~{S})-2-[(4~{S},7~{R})-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(1~{H}-imidazol-5-yl)propanoate

SMILES c1c([nH]cn1)CC(C(=O)[O-])n2c(c3c(c2O)C4CCC3O4)O

Canonical_SMILES OC(=O)[C@@H](n1c(O)c2c(c1O)[C@@H]1O[C@H]2CC1)Cc1cnc[nH]1

InChI 1/C14H15N3O5/c18-12-10-8-1-2-9(22-8)11(10)13(19)17(12)7(14(20)21)3-6-4-15-5-16-6/h4-5,7-9,18-19H,1-3H2,(H,15,16)(H,20,21)/p-1/fC14H14N3O5/h16H/q-1

InChI_3D 1S/C14H15N3O5/c18-12-10-8-1-2-9(22-8)11(10)13(19)17(12)7(14(20)21)3-6-4-15-5-16-6/h4-5,7-9,18-19H,1-3H2,(H,15,16)(H,20,21)/t7-,8-,9+/m0/s1

AuxInfo 1/1/N:7,8,13,1,2,3,14,11,12,9,10,4,5,6,16,15,17,18,19,20,22,21/E:(1,2)(8,9)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNNOOOOO-HHHHHHHHHHHHHH/rB:;d1;;;;;s7;d4;d5s9;s7s9;s8s10;s3;s6s13;s2s3;s1d2;s4s5s14;s4;s5;d6;s11s12;s6;s1;s2;s7;s7;s8;s8;s11;s12;s13;s13;s14;s15;s18;s19;/rC:3.3363,.1722,0;4.2981,1.478,0;2.7551,.986,0;-.5982,-.8144,0;-.5899,.8205,0;.9949,-1.0051,0;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;1.0051,.9949,0;1,-.0051,0;3.3447,1.794,0;4.2903,.4764,0;;-.068,-2.4821,0;-.2793,1.771,0;.1263,-1.5007,0;-2.9659,-.0171,0;1.8584,-1.5095,0;3.1785,-.3023,0;4.7046,1.7691,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;.5051,.9974,0;1.0076,1.4949,0;1.5,-.0076,0;3.192,2.2701,0;-.4049,-2.8516,0;-.6133,2.1432,0;

Duplicates CHEMBL100883_t1;CHEMBL100935_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t1.sdf

Formula	C₁₄H₁₄N₃O₅
MW	304.28
InChIKey	IPXYIDPOFLYAOJ-QFIGIGLSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	1.397
PSA	120.6
MR	74.1615
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.45345
PM7_Total_Energy_ev	-3944.05752
PM7_Electronic_Energy_ev	-28678.22823
PM7_Dipole_Debye	7.66359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.332
PM7_LUMO_Energy_ev	3.296
PM7_COSMO_Area_square_ang	282.64
PM7_COSMO_Volue_cubic_ang	325.8
PM7_Electron_Affinity_ev	-3.296
PM7_Ionization_Energy_ev	5.332
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-1.018
PM7_Electronigativity_ev	1.018
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	0.12011172925359295
OPENEYE_Name	(2~{S})-2-[(4~{S},7~{R})-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(1~{H}-imidazol-5-yl)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])n2c(c3c(c2O)C4CCC3O4)O
Canonical_SMILES	OC(=O)[C@@H](n1c(O)c2c(c1O)[C@@H]1O[C@H]2CC1)Cc1cnc[nH]1
InChI	1/C14H15N3O5/c18-12-10-8-1-2-9(22-8)11(10)13(19)17(12)7(14(20)21)3-6-4-15-5-16-6/h4-5,7-9,18-19H,1-3H2,(H,15,16)(H,20,21)/p-1/fC14H14N3O5/h16H/q-1
InChI_3D	1S/C14H15N3O5/c18-12-10-8-1-2-9(22-8)11(10)13(19)17(12)7(14(20)21)3-6-4-15-5-16-6/h4-5,7-9,18-19H,1-3H2,(H,15,16)(H,20,21)/t7-,8-,9+/m0/s1
AuxInfo	1/1/N:7,8,13,1,2,3,14,11,12,9,10,4,5,6,16,15,17,18,19,20,22,21/E:(1,2)(8,9)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNNOOOOO-HHHHHHHHHHHHHH/rB:;d1;;;;;s7;d4;d5s9;s7s9;s8s10;s3;s6s13;s2s3;s1d2;s4s5s14;s4;s5;d6;s11s12;s6;s1;s2;s7;s7;s8;s8;s11;s12;s13;s13;s14;s15;s18;s19;/rC:3.3363,.1722,0;4.2981,1.478,0;2.7551,.986,0;-.5982,-.8144,0;-.5899,.8205,0;.9949,-1.0051,0;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;1.0051,.9949,0;1,-.0051,0;3.3447,1.794,0;4.2903,.4764,0;;-.068,-2.4821,0;-.2793,1.771,0;.1263,-1.5007,0;-2.9659,-.0171,0;1.8584,-1.5095,0;3.1785,-.3023,0;4.7046,1.7691,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;.5051,.9974,0;1.0076,1.4949,0;1.5,-.0076,0;3.192,2.2701,0;-.4049,-2.8516,0;-.6133,2.1432,0;
Duplicates	CHEMBL100883_t1;CHEMBL100935_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t1.sdf