CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104792_s0_p7 (4989)

Formula C₂₁H₂₈NO₂

MW 326.46

InChIKey CMMYHGLFWPAMJF-AHJNVGOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.1665

PSA 53.91

MR 99.5842

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.58182

PM7_Total_Energy_ev -3726.12035

PM7_Electronic_Energy_ev -29996.65245

PM7_Dipole_Debye 28.86561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.127

PM7_LUMO_Energy_ev -4.012

PM7_COSMO_Area_square_ang 385.64

PM7_COSMO_Volue_cubic_ang 433.06

PM7_Electron_Affinity_ev 4.012

PM7_Ionization_Energy_ev 11.127

PM7_Energy_Gap_ev 7.115

PM7_Global_Hardness_ev 3.5575

PM7_Global_Softness_ev 0.28109627547434995

PM7_Chemical_Potential_ev -7.5695

PM7_Electronigativity_ev 7.5695

PM7_Back_Donation_Energy_ev -0.889375

PM7_Electrophilicity_ev 8.053033063949403

OPENEYE_Name [(7~{R})-7-[(1~{R})-cyclohex-3-en-1-yl]-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-ammonium

SMILES C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(C2CC=CCC2)O

Canonical_SMILES CC[NH2+]CC#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/p+1/fC21H28NO2/h22H/q+1

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/p+1/t19-,21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;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;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;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;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;

Duplicates CHEMBL104792_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p7.sdf

Formula	C₂₁H₂₈NO₂
MW	326.46
InChIKey	CMMYHGLFWPAMJF-AHJNVGOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.1665
PSA	53.91
MR	99.5842
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.58182
PM7_Total_Energy_ev	-3726.12035
PM7_Electronic_Energy_ev	-29996.65245
PM7_Dipole_Debye	28.86561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.127
PM7_LUMO_Energy_ev	-4.012
PM7_COSMO_Area_square_ang	385.64
PM7_COSMO_Volue_cubic_ang	433.06
PM7_Electron_Affinity_ev	4.012
PM7_Ionization_Energy_ev	11.127
PM7_Energy_Gap_ev	7.115
PM7_Global_Hardness_ev	3.5575
PM7_Global_Softness_ev	0.28109627547434995
PM7_Chemical_Potential_ev	-7.5695
PM7_Electronigativity_ev	7.5695
PM7_Back_Donation_Energy_ev	-0.889375
PM7_Electrophilicity_ev	8.053033063949403
OPENEYE_Name	[(7~{R})-7-[(1~{R})-cyclohex-3-en-1-yl]-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-ammonium
SMILES	C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(C2CC=CCC2)O
Canonical_SMILES	CC[NH2+]CC#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/p+1/fC21H28NO2/h22H/q+1
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/p+1/t19-,21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;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;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;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;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;
Duplicates	CHEMBL104792_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104792_s0_p7.sdf