CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104792_s0_p0 (4988)

Formula C₂₁H₂₇NO₂

MW 325.45

InChIKey CMMYHGLFWPAMJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.5836

PSA 49.33

MR 98.3265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.63006

PM7_Total_Energy_ev -3718.94773

PM7_Electronic_Energy_ev -29993.81308

PM7_Dipole_Debye 3.81148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 380.94

PM7_COSMO_Volue_cubic_ang 429.58

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 9.103

PM7_Global_Hardness_ev 4.5515

PM7_Global_Softness_ev 0.21970778864110732

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.137875

PM7_Electrophilicity_ev 2.373783615291662

OPENEYE_Name (1~{R})-1-[(1~{R})-cyclohex-3-en-1-yl]-7-(ethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one

SMILES C(#CCNCC)CCC(=O)C(c1ccccc1)(C2CC=CCC2)O

Canonical_SMILES CCNCC#CCCC(=O)[C@](c1ccccc1)([C@@H]1CCC=CC1)O

InChI 1/C21H27NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-8,12-13,19,22,24H,2,9-10,14-17H2,1H3

InChI_3D 1S/C21H27NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-8,12-13,19,22,24H,2,9-10,14-17H2,1H3/t19-,21-/m0/s1

AuxInfo 1/0/N:16,20,3,9,1,4,5,10,12,17,2,6,7,13,14,19,18,8,15,11,21,22,23,24/E:(6,7)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;d9;;s9;s10;s12;s13s14;;s1;s2;s11s17;s16;s8s11s15;s18s20;d11;s21;s3;s4;s5;s6;s7;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,7.0479,0;1.6382,6.1085,0;-1,3.7604,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-6,8.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6174,7.4303,0;2.1306,6.0214,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;-5,9.4566,0;-5,8.4566,0;-3.75,9.3896,0;1.25,3.3274,0;

Duplicates CHEMBL104792_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p0.sdf

Formula	C₂₁H₂₇NO₂
MW	325.45
InChIKey	CMMYHGLFWPAMJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.5836
PSA	49.33
MR	98.3265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.63006
PM7_Total_Energy_ev	-3718.94773
PM7_Electronic_Energy_ev	-29993.81308
PM7_Dipole_Debye	3.81148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	380.94
PM7_COSMO_Volue_cubic_ang	429.58
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	9.103
PM7_Global_Hardness_ev	4.5515
PM7_Global_Softness_ev	0.21970778864110732
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.137875
PM7_Electrophilicity_ev	2.373783615291662
OPENEYE_Name	(1~{R})-1-[(1~{R})-cyclohex-3-en-1-yl]-7-(ethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCNCC)CCC(=O)C(c1ccccc1)(C2CC=CCC2)O
Canonical_SMILES	CCNCC#CCCC(=O)[C@](c1ccccc1)([C@@H]1CCC=CC1)O
InChI	1/C21H27NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-8,12-13,19,22,24H,2,9-10,14-17H2,1H3
InChI_3D	1S/C21H27NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-8,12-13,19,22,24H,2,9-10,14-17H2,1H3/t19-,21-/m0/s1
AuxInfo	1/0/N:16,20,3,9,1,4,5,10,12,17,2,6,7,13,14,19,18,8,15,11,21,22,23,24/E:(6,7)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;d9;;s9;s10;s12;s13s14;;s1;s2;s11s17;s16;s8s11s15;s18s20;d11;s21;s3;s4;s5;s6;s7;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,7.0479,0;1.6382,6.1085,0;-1,3.7604,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-6,8.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6174,7.4303,0;2.1306,6.0214,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;-5,9.4566,0;-5,8.4566,0;-3.75,9.3896,0;1.25,3.3274,0;
Duplicates	CHEMBL104792_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p0.sdf