CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100883_t0 (925)

Formula C₁₄H₁₅N₃O₅

MW 305.29

InChIKey OFGIVLPLQBBJEK-SFACTUDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.33

logP -0.4943

PSA 112.59

MR 75.3495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.89886

PM7_Total_Energy_ev -3956.95464

PM7_Electronic_Energy_ev -29530.96598

PM7_Dipole_Debye 4.75792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 279

PM7_COSMO_Volue_cubic_ang 335.15

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 9.728

PM7_Global_Hardness_ev 4.864

PM7_Global_Softness_ev 0.20559210526315788

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.216

PM7_Electrophilicity_ev 2.2255765830592105

OPENEYE_Name (2~{S})-2-[(3~{a}~{R},4~{S},7~{R},7~{a}~{S})-1,3-dioxo-3~{a},4,5,6,7,7~{a}-hexahydro-4,7-epoxyisoindol-2-yl]-3-(1~{H}-imidazol-4-yl)propanoic acid

SMILES c1c(nc[nH]1)CC(C(=O)O)N2C(=O)C3C(C2=O)C4CCC3O4

Canonical_SMILES OC(=O)[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2CC1)Cc1c[nH]cn1

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/h4-5,7-11H,1-3H2,(H,15,16)(H,20,21)/f/h15,20H

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/h4-5,7-11H,1-3H2,(H,15,16)(H,20,21)/t7-,8-,9+,10-,11+/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:7,8,13,1,2,3,14,11,12,9,10,4,5,6,16,15,17,18,19,22,20,21/E:(1,2)(8,9)(10,11)(12,13)(18,19)/rA:37cCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;d1;;;;;s7;s4;s5s9;s7s9;s8s10;s3;s6s13;d2s3;s1s2;s4s5s14;d4;d5;d6;s11s12;s6;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s16;s22;/rC:1.8253,3.3296,0;.5211,4.29,0;1.014,2.7449,0;-.5982,-.8144,0;-.5899,.8205,0;2,-.0102,0;-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;.2077,3.3387,0;1.5255,4.2839,0;;-.2952,-1.7674,0;-.2793,1.771,0;2.4956,-.8788,0;-2.9659,-.0171,0;2.5044,.8533,0;2.2997,3.1719,0;.2293,4.696,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-1.495,-.9956,0;-1.9803,.2574,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.5051,.9923,0;.5051,.9974,0;.9974,-.5051,0;1.8226,4.6861,0;3.0044,.8507,0;

Duplicates CHEMBL100883_t0;CHEMBL100935_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t0.sdf

Formula	C₁₄H₁₅N₃O₅
MW	305.29
InChIKey	OFGIVLPLQBBJEK-SFACTUDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.33
logP	-0.4943
PSA	112.59
MR	75.3495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.89886
PM7_Total_Energy_ev	-3956.95464
PM7_Electronic_Energy_ev	-29530.96598
PM7_Dipole_Debye	4.75792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	279
PM7_COSMO_Volue_cubic_ang	335.15
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	9.728
PM7_Global_Hardness_ev	4.864
PM7_Global_Softness_ev	0.20559210526315788
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.216
PM7_Electrophilicity_ev	2.2255765830592105
OPENEYE_Name	(2~{S})-2-[(3~{a}~{R},4~{S},7~{R},7~{a}~{S})-1,3-dioxo-3~{a},4,5,6,7,7~{a}-hexahydro-4,7-epoxyisoindol-2-yl]-3-(1~{H}-imidazol-4-yl)propanoic acid
SMILES	c1c(nc[nH]1)CC(C(=O)O)N2C(=O)C3C(C2=O)C4CCC3O4
Canonical_SMILES	OC(=O)[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2CC1)Cc1c[nH]cn1
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/h4-5,7-11H,1-3H2,(H,15,16)(H,20,21)/f/h15,20H
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/h4-5,7-11H,1-3H2,(H,15,16)(H,20,21)/t7-,8-,9+,10-,11+/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:7,8,13,1,2,3,14,11,12,9,10,4,5,6,16,15,17,18,19,22,20,21/E:(1,2)(8,9)(10,11)(12,13)(18,19)/rA:37cCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;d1;;;;;s7;s4;s5s9;s7s9;s8s10;s3;s6s13;d2s3;s1s2;s4s5s14;d4;d5;d6;s11s12;s6;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s16;s22;/rC:1.8253,3.3296,0;.5211,4.29,0;1.014,2.7449,0;-.5982,-.8144,0;-.5899,.8205,0;2,-.0102,0;-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;.2077,3.3387,0;1.5255,4.2839,0;;-.2952,-1.7674,0;-.2793,1.771,0;2.4956,-.8788,0;-2.9659,-.0171,0;2.5044,.8533,0;2.2997,3.1719,0;.2293,4.696,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-1.495,-.9956,0;-1.9803,.2574,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.5051,.9923,0;.5051,.9974,0;.9974,-.5051,0;1.8226,4.6861,0;3.0044,.8507,0;
Duplicates	CHEMBL100883_t0;CHEMBL100935_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100883_t0.sdf