CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105715_s0_p7 (5929)

Formula C₂₃H₃₂NO₂

MW 354.51

InChIKey GCDDXTOVEJSYTP-BESAVYQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 2.3418

PSA 41.74

MR 107.392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.40473

PM7_Total_Energy_ev -4026.41214

PM7_Electronic_Energy_ev -37981.55815

PM7_Dipole_Debye 13.15442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.92

PM7_LUMO_Energy_ev -3.528

PM7_COSMO_Area_square_ang 365.35

PM7_COSMO_Volue_cubic_ang 475.2

PM7_Electron_Affinity_ev 3.528

PM7_Ionization_Energy_ev 11.92

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -7.724

PM7_Electronigativity_ev 7.724

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 7.10917254528122

OPENEYE_Name [(7~{R})-7-(1-bicyclo[2.2.2]octanyl)-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C23CCC(CC2)CC3)O

Canonical_SMILES O=C([C@@]([C@]12CC[C@H](CC1)CC2)(c1ccccc1)O)CCC#CC[NH+](C)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/p+1/fC23H32NO2/h24H/q+1

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/p+1/t19-,22-,23-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-5.6181,8.5935,0;-5.2521,9.9595,0;-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;-5.3681,8.1604,0;-5.8681,9.0265,0;-6.0511,8.3435,0;-5.6851,9.7095,0;-4.8191,10.2095,0;-5.5021,10.3925,0;-2.3191,5.8794,0;-3.1851,5.3794,0;-4.6851,7.9774,0;-3.8191,8.4774,0;-2.6851,4.5133,0;-1.8191,5.0133,0;.4979,4.3303,0;-4.3191,9.3435,0;

Duplicates CHEMBL105715_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p7.sdf

Formula	C₂₃H₃₂NO₂
MW	354.51
InChIKey	GCDDXTOVEJSYTP-BESAVYQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	2.3418
PSA	41.74
MR	107.392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.40473
PM7_Total_Energy_ev	-4026.41214
PM7_Electronic_Energy_ev	-37981.55815
PM7_Dipole_Debye	13.15442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.92
PM7_LUMO_Energy_ev	-3.528
PM7_COSMO_Area_square_ang	365.35
PM7_COSMO_Volue_cubic_ang	475.2
PM7_Electron_Affinity_ev	3.528
PM7_Ionization_Energy_ev	11.92
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-7.724
PM7_Electronigativity_ev	7.724
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	7.10917254528122
OPENEYE_Name	[(7~{R})-7-(1-bicyclo[2.2.2]octanyl)-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C23CCC(CC2)CC3)O
Canonical_SMILES	O=C([C@@]([C@]12CC[C@H](CC1)CC2)(c1ccccc1)O)CCC#CC[NH+](C)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/p+1/fC23H32NO2/h24H/q+1
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/p+1/t19-,22-,23-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-5.6181,8.5935,0;-5.2521,9.9595,0;-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;-5.3681,8.1604,0;-5.8681,9.0265,0;-6.0511,8.3435,0;-5.6851,9.7095,0;-4.8191,10.2095,0;-5.5021,10.3925,0;-2.3191,5.8794,0;-3.1851,5.3794,0;-4.6851,7.9774,0;-3.8191,8.4774,0;-2.6851,4.5133,0;-1.8191,5.0133,0;.4979,4.3303,0;-4.3191,9.3435,0;
Duplicates	CHEMBL105715_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105715_s0_p7.sdf