CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8188 (3655)

Formula C₁₄H₁₈N₂O₃

MW 262.31

InChIKey LXTKNVLLWOLCOV-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.3146

PSA 50.8

MR 74.4007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.07214

PM7_Total_Energy_ev -3220.96766

PM7_Electronic_Energy_ev -22693.51918

PM7_Dipole_Debye 2.18609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.98

PM7_LUMO_Energy_ev 0.199

PM7_COSMO_Area_square_ang 280.1

PM7_COSMO_Volue_cubic_ang 314.63

PM7_Electron_Affinity_ev -0.199

PM7_Ionization_Energy_ev 7.98

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -3.8905

PM7_Electronigativity_ev 3.8905

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 1.8505917899498716

OPENEYE_Name [(3~{a}~{S},4~{R},8~{b}~{S})-4,8~{b}-dimethyl-2,3~{a}-dihydro-1~{H}-furo[2,3-b]indol-7-yl] ~{N}-methylcarbamate

SMILES c1cc(cc2c1N(C3C2(CCO3)C)C)OC(=O)NC

Canonical_SMILES CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C

InChI 1/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1

AuxInfo 1/1/N:12,14,13,2,1,8,9,3,6,4,5,10,7,11,16,15,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;s5s10s13;s7s14;d7;s9s10;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.0051,-1.2706,0;-3.459,1.0146,0;2.6967,-.3194,0;-2.5917,1.5123,0;-1.7296,.0101,0;4.2422,.8118,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.5855,.0942,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;-3.2101,.581,0;-3.7078,1.4483,0;-3.8927,.7658,0;-2.5903,2.0123,0;

Duplicates ChEBI8188

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8188.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8188.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8188.sdf

Formula	C₁₄H₁₈N₂O₃
MW	262.31
InChIKey	LXTKNVLLWOLCOV-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.3146
PSA	50.8
MR	74.4007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.07214
PM7_Total_Energy_ev	-3220.96766
PM7_Electronic_Energy_ev	-22693.51918
PM7_Dipole_Debye	2.18609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.98
PM7_LUMO_Energy_ev	0.199
PM7_COSMO_Area_square_ang	280.1
PM7_COSMO_Volue_cubic_ang	314.63
PM7_Electron_Affinity_ev	-0.199
PM7_Ionization_Energy_ev	7.98
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-3.8905
PM7_Electronigativity_ev	3.8905
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	1.8505917899498716
OPENEYE_Name	[(3~{a}~{S},4~{R},8~{b}~{S})-4,8~{b}-dimethyl-2,3~{a}-dihydro-1~{H}-furo[2,3-b]indol-7-yl] ~{N}-methylcarbamate
SMILES	c1cc(cc2c1N(C3C2(CCO3)C)C)OC(=O)NC
Canonical_SMILES	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C
InChI	1/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1
AuxInfo	1/1/N:12,14,13,2,1,8,9,3,6,4,5,10,7,11,16,15,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;s5s10s13;s7s14;d7;s9s10;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-1.7269,1.0101,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.0051,-1.2706,0;-3.459,1.0146,0;2.6967,-.3194,0;-2.5917,1.5123,0;-1.7296,.0101,0;4.2422,.8118,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.5855,.0942,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;-3.2101,.581,0;-3.7078,1.4483,0;-3.8927,.7658,0;-2.5903,2.0123,0;
Duplicates	ChEBI8188
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8188.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8188.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8188.sdf