CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4854 (2011)

Formula C₁₆H₂₂N₄O₃

MW 318.37

InChIKey PYEMNABYODPRPP-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.2682

PSA 73.91

MR 93.1314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.65085

PM7_Total_Energy_ev -3893.37615

PM7_Electronic_Energy_ev -30443.74533

PM7_Dipole_Debye 3.1986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.828

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 332.87

PM7_COSMO_Volue_cubic_ang 381.33

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 7.828

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -3.7905

PM7_Electronigativity_ev 3.7905

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 1.779305294117647

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

SMILES c1cc(cc2c1N(C3C2(CCN3C(=O)NC)C)C)OC(=O)NC

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

InChI 1/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/f/h17-18H

InChI_3D 1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1

AuxInfo 1/1/N:13,15,16,14,2,1,9,10,3,6,4,5,11,7,8,12,19,20,17,18,21,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s9;;s4s9s11;s12;;;;s5s11s14;s7s10s11;s7s15;s8s16;d7;d8;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;5.0537,.2275,0;-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;6.7771,.0539,0;-3.459,1.0146,0;2.6967,-.3194,0;4.2422,.8118,0;5.9655,.6382,0;-2.5917,1.5123,0;4.9535,-.7675,0;-1.7296,.0101,0;-.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;7.0692,.4597,0;6.4849,-.3519,0;7.1828,-.2382,0;-3.2101,.581,0;-3.7078,1.4483,0;-3.8927,.7658,0;6.0156,1.1357,0;-2.5903,2.0123,0;

Duplicates ChEBI4854

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4854.sdf

Formula	C₁₆H₂₂N₄O₃
MW	318.37
InChIKey	PYEMNABYODPRPP-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.2682
PSA	73.91
MR	93.1314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.65085
PM7_Total_Energy_ev	-3893.37615
PM7_Electronic_Energy_ev	-30443.74533
PM7_Dipole_Debye	3.1986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.828
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	332.87
PM7_COSMO_Volue_cubic_ang	381.33
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	7.828
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-3.7905
PM7_Electronigativity_ev	3.7905
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	1.779305294117647
OPENEYE_Name	[(3~{a}~{S},8~{b}~{S})-4,8~{b}-dimethyl-3-(methylcarbamoyl)-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-7-yl] ~{N}-methylcarbamate
SMILES	c1cc(cc2c1N(C3C2(CCN3C(=O)NC)C)C)OC(=O)NC
Canonical_SMILES	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C(=O)NC
InChI	1/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/f/h17-18H
InChI_3D	1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1
AuxInfo	1/1/N:13,15,16,14,2,1,9,10,3,6,4,5,11,7,8,12,19,20,17,18,21,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s9;;s4s9s11;s12;;;;s5s11s14;s7s10s11;s7s15;s8s16;d7;d8;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;5.0537,.2275,0;-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;6.7771,.0539,0;-3.459,1.0146,0;2.6967,-.3194,0;4.2422,.8118,0;5.9655,.6382,0;-2.5917,1.5123,0;4.9535,-.7675,0;-1.7296,.0101,0;-.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;7.0692,.4597,0;6.4849,-.3519,0;7.1828,-.2382,0;-3.2101,.581,0;-3.7078,1.4483,0;-3.8927,.7658,0;6.0156,1.1357,0;-2.5903,2.0123,0;
Duplicates	ChEBI4854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4854.sdf