CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190174_s0 (104260)

Formula C₁₅H₂₁NO

MW 231.34

InChIKey RNURUJBYBMGADV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.2091

PSA 29.96

MR 70.753

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.54051

PM7_Total_Energy_ev -2608.33029

PM7_Electronic_Energy_ev -18484.48126

PM7_Dipole_Debye 2.74201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev 0.071

PM7_COSMO_Area_square_ang 280.91

PM7_COSMO_Volue_cubic_ang 314.45

PM7_Electron_Affinity_ev -0.071

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 9.689

PM7_Global_Hardness_ev 4.8445

PM7_Global_Softness_ev 0.20641965115078956

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.211125

PM7_Electrophilicity_ev 2.3517702807307255

OPENEYE_Name 4-[(6~{S})-1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl]butan-2-one

SMILES c1cnc(c2c1C(C(C2)CCC(=O)C)(C)C)C

Canonical_SMILES CC(=O)CC[C@H]1Cc2c(C1(C)C)ccnc2C

InChI 1/C15H21NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,12H,5-6,9H2,1-4H3

InChI_3D 1S/C15H21NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,12H,5-6,9H2,1-4H3/t12-/m0/s1

AuxInfo 1/0/N:11,10,12,13,14,15,1,2,7,6,5,8,4,3,9,16,17/E:(3,4)/rA:38cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;s4;s7;s3s8;s5;s6;s9;s9;s6;s8s14;s2d5;d6;s1;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-2.4307,-.9857,0;-3.2942,-.4813,0;-1.5581,-.4948,0;-1.5515,.5155,0;-2.4205,1.0255,0;2.8032,2.4909,0;-.5885,.8212,0;;-.5993,-.8135,0;-2.4168,2.0255,0;2.6017,3.4704,0;.9104,-1.6986,0;-1.3218,-2.4074,0;2.0557,1.8267,0;1.3081,1.1624,0;-3.2892,.5243,0;3.7522,2.1757,0;-2.4348,-1.4857,0;-3.7285,-.7291,0;-.7888,1.2793,0;-.1538,1.0683,0;.3694,-.337,0;-2.9168,2.0273,0;-1.9168,2.0236,0;-2.4149,2.5255,0;3.0914,3.5712,0;2.5009,3.9602,0;2.1119,3.3697,0;1.1633,-1.2672,0;.6575,-2.1299,0;1.3417,-1.9514,0;-.8664,-2.6138,0;-1.7772,-2.201,0;-1.5282,-2.8628,0;2.3878,1.4529,0;1.7235,2.2004,0;.976,1.5362,0;1.6403,.7887,0;

Duplicates ChEBI190174_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190174_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190174_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190174_s0.sdf

Formula	C₁₅H₂₁NO
MW	231.34
InChIKey	RNURUJBYBMGADV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.2091
PSA	29.96
MR	70.753
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.54051
PM7_Total_Energy_ev	-2608.33029
PM7_Electronic_Energy_ev	-18484.48126
PM7_Dipole_Debye	2.74201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	0.071
PM7_COSMO_Area_square_ang	280.91
PM7_COSMO_Volue_cubic_ang	314.45
PM7_Electron_Affinity_ev	-0.071
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	9.689
PM7_Global_Hardness_ev	4.8445
PM7_Global_Softness_ev	0.20641965115078956
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.211125
PM7_Electrophilicity_ev	2.3517702807307255
OPENEYE_Name	4-[(6~{S})-1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl]butan-2-one
SMILES	c1cnc(c2c1C(C(C2)CCC(=O)C)(C)C)C
Canonical_SMILES	CC(=O)CC[C@H]1Cc2c(C1(C)C)ccnc2C
InChI	1/C15H21NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,12H,5-6,9H2,1-4H3
InChI_3D	1S/C15H21NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,12H,5-6,9H2,1-4H3/t12-/m0/s1
AuxInfo	1/0/N:11,10,12,13,14,15,1,2,7,6,5,8,4,3,9,16,17/E:(3,4)/rA:38cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;s4;s7;s3s8;s5;s6;s9;s9;s6;s8s14;s2d5;d6;s1;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-2.4307,-.9857,0;-3.2942,-.4813,0;-1.5581,-.4948,0;-1.5515,.5155,0;-2.4205,1.0255,0;2.8032,2.4909,0;-.5885,.8212,0;;-.5993,-.8135,0;-2.4168,2.0255,0;2.6017,3.4704,0;.9104,-1.6986,0;-1.3218,-2.4074,0;2.0557,1.8267,0;1.3081,1.1624,0;-3.2892,.5243,0;3.7522,2.1757,0;-2.4348,-1.4857,0;-3.7285,-.7291,0;-.7888,1.2793,0;-.1538,1.0683,0;.3694,-.337,0;-2.9168,2.0273,0;-1.9168,2.0236,0;-2.4149,2.5255,0;3.0914,3.5712,0;2.5009,3.9602,0;2.1119,3.3697,0;1.1633,-1.2672,0;.6575,-2.1299,0;1.3417,-1.9514,0;-.8664,-2.6138,0;-1.7772,-2.201,0;-1.5282,-2.8628,0;2.3878,1.4529,0;1.7235,2.2004,0;.976,1.5362,0;1.6403,.7887,0;
Duplicates	ChEBI190174_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190174_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190174_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190174_s0.sdf