CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5178_p0 (2197)

Formula C₂₀H₂₈N₂O

MW 312.45

InChIKey YKGQTGZOJCRHNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.4748

PSA 44.89

MR 97.0674

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.36536

PM7_Total_Energy_ev -3502.67078

PM7_Electronic_Energy_ev -28353.24019

PM7_Dipole_Debye 4.09238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 360.58

PM7_COSMO_Volue_cubic_ang 416.19

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.240326412361178

OPENEYE_Name (2~{R},5~{R})-5-[1-[2-(1~{H}-indol-3-yl)ethylamino]-1-methyl-ethyl]-2-methyl-cyclohexanone

SMILES c1ccc2c(c1)c(c[nH]2)CCNC(C3CC(=O)C(CC3)C)(C)C

Canonical_SMILES O=C1C[C@@H](CC[C@H]1C)C(NCCc1c[nH]c2c1cccc2)(C)C

InChI 1/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3

InChI_3D 1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/t14-,16-/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,3,4,11,12,18,19,10,5,13,7,14,6,8,9,20,21,22,23/E:(2,3)/rA:51cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s11;s9s11;s10s12;s13;;;s7;s18;s14s16s17;s5s8;s19s20;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.6531,-5.3533,0;5.513,-4.3631,0;7.3718,-5.1152,0;7.2398,-4.1188,0;6.5784,-5.7325,0;6.3064,-3.7459,0;5.6452,-7.2129,0;4.3368,-3.318,0;5.6751,-1.8317,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.0059,-2.5748,0;2.6938,1.3169,0;4.2628,-1.9057,0;4.8638,-5.9674,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.0375,-4.5176,0;5.2787,-3.9214,0;7.8482,-4.9636,0;7.6048,-5.5576,0;7.3438,-3.6297,0;7.7394,-4.1382,0;6.949,-6.0682,0;6.5705,-3.3214,0;5.2222,-6.9463,0;6.0682,-7.4795,0;5.3786,-7.6359,0;4.7083,-3.6525,0;3.9652,-2.9834,0;4.0022,-3.6895,0;5.3035,-1.4971,0;6.0466,-2.1663,0;6.0097,-1.4602,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.8483,1.7924,0;4.3668,-1.4166,0;

Duplicates ChEBI5178_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p0.sdf

Formula	C₂₀H₂₈N₂O
MW	312.45
InChIKey	YKGQTGZOJCRHNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.4748
PSA	44.89
MR	97.0674
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.36536
PM7_Total_Energy_ev	-3502.67078
PM7_Electronic_Energy_ev	-28353.24019
PM7_Dipole_Debye	4.09238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	360.58
PM7_COSMO_Volue_cubic_ang	416.19
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.240326412361178
OPENEYE_Name	(2~{R},5~{R})-5-[1-[2-(1~{H}-indol-3-yl)ethylamino]-1-methyl-ethyl]-2-methyl-cyclohexanone
SMILES	c1ccc2c(c1)c(c[nH]2)CCNC(C3CC(=O)C(CC3)C)(C)C
Canonical_SMILES	O=C1C[C@@H](CC[C@H]1C)C(NCCc1c[nH]c2c1cccc2)(C)C
InChI	1/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3
InChI_3D	1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/t14-,16-/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,3,4,11,12,18,19,10,5,13,7,14,6,8,9,20,21,22,23/E:(2,3)/rA:51cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s11;s9s11;s10s12;s13;;;s7;s18;s14s16s17;s5s8;s19s20;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.6531,-5.3533,0;5.513,-4.3631,0;7.3718,-5.1152,0;7.2398,-4.1188,0;6.5784,-5.7325,0;6.3064,-3.7459,0;5.6452,-7.2129,0;4.3368,-3.318,0;5.6751,-1.8317,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.0059,-2.5748,0;2.6938,1.3169,0;4.2628,-1.9057,0;4.8638,-5.9674,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.0375,-4.5176,0;5.2787,-3.9214,0;7.8482,-4.9636,0;7.6048,-5.5576,0;7.3438,-3.6297,0;7.7394,-4.1382,0;6.949,-6.0682,0;6.5705,-3.3214,0;5.2222,-6.9463,0;6.0682,-7.4795,0;5.3786,-7.6359,0;4.7083,-3.6525,0;3.9652,-2.9834,0;4.0022,-3.6895,0;5.3035,-1.4971,0;6.0466,-2.1663,0;6.0097,-1.4602,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.8483,1.7924,0;4.3668,-1.4166,0;
Duplicates	ChEBI5178_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5178_p0.sdf