CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105715_s0_p0 (5928)

Formula C₂₃H₃₁NO₂

MW 353.5

InChIKey GCDDXTOVEJSYTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 3.7589

PSA 40.54

MR 106.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.31986

PM7_Total_Energy_ev -4018.95532

PM7_Electronic_Energy_ev -37261.42678

PM7_Dipole_Debye 1.45681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 362.27

PM7_COSMO_Volue_cubic_ang 469.63

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.0091109202922257

OPENEYE_Name (1~{R})-1-(1-bicyclo[2.2.2]octanyl)-7-(dimethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one

SMILES C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C23CCC(CC2)CC3)O

Canonical_SMILES CN(CC#CCCC(=O)[C@@]([C@]12CC[C@H](CC1)CC2)(c1ccccc1)O)C

InChI 1/C23H31NO2/c1-24(2)18-8-4-7-11-21(25)23(26,20-9-5-3-6-10-20)22-15-12-19(13-16-22)14-17-22/h3,5-6,9-10,19,26H,7,11-18H2,1-2H3

InChI_3D 1S/C23H31NO2/c1-24(2)18-8-4-7-11-21(25)23(26,20-9-5-3-6-10-20)22-15-12-19(13-16-22)14-17-22/h3,5-6,9-10,19,26H,7,11-18H2,1-2H3/t19-,22-,23-/m1/s1

AuxInfo 1/0/N:18,19,3,1,4,5,20,2,6,7,22,10,11,12,13,14,15,21,16,8,9,17,23,24,25,26/E:(1,2)(5,6)(9,10)(12,13,14)(15,16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;s10;s11;s12;s10s11s12;s13s14s15;;;s1;s2;s9s20;s8s9s17;s18s19s21;d9;s23;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:-3.2521,6.4954,0;-3.7521,7.3614,0;-.7521,7.6577,0;-1.6196,7.1602,0;.1154,7.1602,0;-1.6196,6.155,0;.1154,6.155,0;-.7521,5.6473,0;-1.7521,3.8973,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;-4.2521,9.9595,0;-5.7521,9.0935,0;-2.7521,5.6294,0;-4.2521,8.2274,0;-2.2521,4.7633,0;-.7521,3.8973,0;-4.7521,9.0935,0;-2.2521,3.0313,0;.2479,3.8973,0;-.7521,8.1577,0;-2.0522,7.4108,0;.548,7.4108,0;-2.0533,5.9063,0;.5491,5.9063,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-3.8191,9.7095,0;-4.6851,10.2095,0;-4.0021,10.3925,0;-5.7521,9.5935,0;-5.7521,8.5935,0;-6.2521,9.0935,0;-2.3191,5.8794,0;-3.1851,5.3794,0;-3.8191,8.4774,0;-4.6851,7.9774,0;-2.6851,4.5133,0;-1.8191,5.0133,0;.4979,4.3303,0;

Duplicates CHEMBL105715_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p0.sdf

Formula	C₂₃H₃₁NO₂
MW	353.5
InChIKey	GCDDXTOVEJSYTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	3.7589
PSA	40.54
MR	106.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.31986
PM7_Total_Energy_ev	-4018.95532
PM7_Electronic_Energy_ev	-37261.42678
PM7_Dipole_Debye	1.45681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	362.27
PM7_COSMO_Volue_cubic_ang	469.63
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.0091109202922257
OPENEYE_Name	(1~{R})-1-(1-bicyclo[2.2.2]octanyl)-7-(dimethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C23CCC(CC2)CC3)O
Canonical_SMILES	CN(CC#CCCC(=O)[C@@]([C@]12CC[C@H](CC1)CC2)(c1ccccc1)O)C
InChI	1/C23H31NO2/c1-24(2)18-8-4-7-11-21(25)23(26,20-9-5-3-6-10-20)22-15-12-19(13-16-22)14-17-22/h3,5-6,9-10,19,26H,7,11-18H2,1-2H3
InChI_3D	1S/C23H31NO2/c1-24(2)18-8-4-7-11-21(25)23(26,20-9-5-3-6-10-20)22-15-12-19(13-16-22)14-17-22/h3,5-6,9-10,19,26H,7,11-18H2,1-2H3/t19-,22-,23-/m1/s1
AuxInfo	1/0/N:18,19,3,1,4,5,20,2,6,7,22,10,11,12,13,14,15,21,16,8,9,17,23,24,25,26/E:(1,2)(5,6)(9,10)(12,13,14)(15,16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;s10;s11;s12;s10s11s12;s13s14s15;;;s1;s2;s9s20;s8s9s17;s18s19s21;d9;s23;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:-3.2521,6.4954,0;-3.7521,7.3614,0;-.7521,7.6577,0;-1.6196,7.1602,0;.1154,7.1602,0;-1.6196,6.155,0;.1154,6.155,0;-.7521,5.6473,0;-1.7521,3.8973,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;-4.2521,9.9595,0;-5.7521,9.0935,0;-2.7521,5.6294,0;-4.2521,8.2274,0;-2.2521,4.7633,0;-.7521,3.8973,0;-4.7521,9.0935,0;-2.2521,3.0313,0;.2479,3.8973,0;-.7521,8.1577,0;-2.0522,7.4108,0;.548,7.4108,0;-2.0533,5.9063,0;.5491,5.9063,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-3.8191,9.7095,0;-4.6851,10.2095,0;-4.0021,10.3925,0;-5.7521,9.5935,0;-5.7521,8.5935,0;-6.2521,9.0935,0;-2.3191,5.8794,0;-3.1851,5.3794,0;-3.8191,8.4774,0;-4.6851,7.9774,0;-2.6851,4.5133,0;-1.8191,5.0133,0;.4979,4.3303,0;
Duplicates	CHEMBL105715_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p0.sdf