CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193742_s0_t1 (107053)

Formula C₁₀H₁₄N₂O₂

MW 194.23

InChIKey YWTKXDHSMBAXMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.98

PSA 65.12

MR 57.7169

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.59731

PM7_Total_Energy_ev -2380.43601

PM7_Electronic_Energy_ev -14458.16682

PM7_Dipole_Debye 5.01661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.641

PM7_LUMO_Energy_ev 0.492

PM7_COSMO_Area_square_ang 218.43

PM7_COSMO_Volue_cubic_ang 231.25

PM7_Electron_Affinity_ev -0.492

PM7_Ionization_Energy_ev 7.641

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -3.5745

PM7_Electronigativity_ev 3.5745

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 1.5710131870158612

OPENEYE_Name 1-[(7~{R})-2-hydroxy-7-methyl-4,5,6,7-tetrahydro-1~{H}-pyrrolo[3,2-b]pyridin-3-yl]ethanone

SMILES c1(c2c([nH]c1O)C(CCN2)C)C(=O)C

Canonical_SMILES C[C@@H]1CCNc2c1[nH]c(c2C(=O)C)O

InChI 1/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,11-12,14H,3-4H2,1-2H3

InChI_3D 1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,11-12,14H,3-4H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:10,9,5,6,8,4,1,7,2,3,11,12,14,13/rA:28cCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;d1;s1;;s5;d2;s5s7;s4;s8;s2s6;s3s7;s3;d4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,-2.2695,0;;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.9809,-2.4774,0;1.9955,1.8463,0;.868,-1.5037,0;2.6938,.311,0;4.2858,-.5035,0;2.3336,-3.0126,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;2.3779,1.5242,0;1.6131,2.1684,0;2.3176,2.2287,0;.8677,-2.0037,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates ChEBI193742_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t1.sdf

Formula	C₁₀H₁₄N₂O₂
MW	194.23
InChIKey	YWTKXDHSMBAXMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.98
PSA	65.12
MR	57.7169
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.59731
PM7_Total_Energy_ev	-2380.43601
PM7_Electronic_Energy_ev	-14458.16682
PM7_Dipole_Debye	5.01661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.641
PM7_LUMO_Energy_ev	0.492
PM7_COSMO_Area_square_ang	218.43
PM7_COSMO_Volue_cubic_ang	231.25
PM7_Electron_Affinity_ev	-0.492
PM7_Ionization_Energy_ev	7.641
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-3.5745
PM7_Electronigativity_ev	3.5745
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	1.5710131870158612
OPENEYE_Name	1-[(7~{R})-2-hydroxy-7-methyl-4,5,6,7-tetrahydro-1~{H}-pyrrolo[3,2-b]pyridin-3-yl]ethanone
SMILES	c1(c2c([nH]c1O)C(CCN2)C)C(=O)C
Canonical_SMILES	C[C@@H]1CCNc2c1[nH]c(c2C(=O)C)O
InChI	1/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,11-12,14H,3-4H2,1-2H3
InChI_3D	1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,11-12,14H,3-4H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:10,9,5,6,8,4,1,7,2,3,11,12,14,13/rA:28cCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;d1;s1;;s5;d2;s5s7;s4;s8;s2s6;s3s7;s3;d4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,-2.2695,0;;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.9809,-2.4774,0;1.9955,1.8463,0;.868,-1.5037,0;2.6938,.311,0;4.2858,-.5035,0;2.3336,-3.0126,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;2.3779,1.5242,0;1.6131,2.1684,0;2.3176,2.2287,0;.8677,-2.0037,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	ChEBI193742_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t1.sdf