CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4855 (2012)

Formula C₁₅H₂₁N₃O₃

MW 291.35

InChIKey CNBHDDBNEKKMJH-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.0993

PSA 54.04

MR 86.0187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.90426

PM7_Total_Energy_ev -3569.20055

PM7_Electronic_Energy_ev -27014.2345

PM7_Dipole_Debye 1.56968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.994

PM7_LUMO_Energy_ev 0.301

PM7_COSMO_Area_square_ang 312.56

PM7_COSMO_Volue_cubic_ang 352.8

PM7_Electron_Affinity_ev -0.301

PM7_Ionization_Energy_ev 7.994

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -3.8465

PM7_Electronigativity_ev 3.8465

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 1.7836723628691984

OPENEYE_Name [(2~{S},4~{a}~{S},9~{R},9~{a}~{S})-2,4~{a},9-trimethyl-4,9~{a}-dihydro-3~{H}-oxazino[6,5-b]indol-6-yl] ~{N}-methylcarbamate

SMILES c1cc(cc2c1N(C3C2(CCN(O3)C)C)C)OC(=O)NC

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

InChI 1/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/f/h16H

InChI_3D 1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1

AuxInfo 1/1/N:12,15,14,13,2,1,8,9,3,6,4,5,10,7,11,18,17,16,19,21,20/F:m/rA:42cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;;s5s10s13;s9s14;s7s15;d7;s10s17;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.6786,.7423,0;;1.2916,-1.175,0;1.9631,-.4291,0;1.6566,.5296,0;.3065,-.9587,0;-1.3438,-1.4845,0;3.631,-1.1862,0;4.6229,-.9863,0;3.2835,.528,0;2.9631,-.4326,0;2.2422,-2.0272,0;2.4652,2.122,0;5.9234,.1734,0;-2.9941,-2.0103,0;2.4666,1.122,0;4.9434,-.0258,0;-2.0172,-2.2238,0;-1.6474,-.5317,0;4.2719,.7349,0;-.3669,-1.698,0;.527,1.2188,0;-.4884,.107,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.3883,1.0169,0;2.6979,-2.2332,0;1.7866,-1.8213,0;2.0363,-2.4828,0;1.9652,2.1213,0;2.9652,2.1227,0;2.4645,2.622,0;5.8237,.6634,0;6.023,-.3166,0;6.4133,.273,0;-2.8874,-1.5219,0;-3.1009,-2.4988,0;-3.4826,-1.9036,0;-1.8654,-2.7002,0;

Duplicates ChEBI4855

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4855.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4855.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4855.sdf

Formula	C₁₅H₂₁N₃O₃
MW	291.35
InChIKey	CNBHDDBNEKKMJH-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.0993
PSA	54.04
MR	86.0187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.90426
PM7_Total_Energy_ev	-3569.20055
PM7_Electronic_Energy_ev	-27014.2345
PM7_Dipole_Debye	1.56968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.994
PM7_LUMO_Energy_ev	0.301
PM7_COSMO_Area_square_ang	312.56
PM7_COSMO_Volue_cubic_ang	352.8
PM7_Electron_Affinity_ev	-0.301
PM7_Ionization_Energy_ev	7.994
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-3.8465
PM7_Electronigativity_ev	3.8465
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	1.7836723628691984
OPENEYE_Name	[(2~{S},4~{a}~{S},9~{R},9~{a}~{S})-2,4~{a},9-trimethyl-4,9~{a}-dihydro-3~{H}-oxazino[6,5-b]indol-6-yl] ~{N}-methylcarbamate
SMILES	c1cc(cc2c1N(C3C2(CCN(O3)C)C)C)OC(=O)NC
Canonical_SMILES	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(O[C@@H]1N2C)C
InChI	1/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1
AuxInfo	1/1/N:12,15,14,13,2,1,8,9,3,6,4,5,10,7,11,18,17,16,19,21,20/F:m/rA:42cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;s4s8s10;s11;;;;s5s10s13;s9s14;s7s15;d7;s10s17;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.6786,.7423,0;;1.2916,-1.175,0;1.9631,-.4291,0;1.6566,.5296,0;.3065,-.9587,0;-1.3438,-1.4845,0;3.631,-1.1862,0;4.6229,-.9863,0;3.2835,.528,0;2.9631,-.4326,0;2.2422,-2.0272,0;2.4652,2.122,0;5.9234,.1734,0;-2.9941,-2.0103,0;2.4666,1.122,0;4.9434,-.0258,0;-2.0172,-2.2238,0;-1.6474,-.5317,0;4.2719,.7349,0;-.3669,-1.698,0;.527,1.2188,0;-.4884,.107,0;1.4445,-1.651,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.3883,1.0169,0;2.6979,-2.2332,0;1.7866,-1.8213,0;2.0363,-2.4828,0;1.9652,2.1213,0;2.9652,2.1227,0;2.4645,2.622,0;5.8237,.6634,0;6.023,-.3166,0;6.4133,.273,0;-2.8874,-1.5219,0;-3.1009,-2.4988,0;-3.4826,-1.9036,0;-1.8654,-2.7002,0;
Duplicates	ChEBI4855
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4855.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4855.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4855.sdf