CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106549_s0_p7 (6919)

Formula C₂₈H₃₆NO₂

MW 418.6

InChIKey KKRIYXWETOVMFM-NBXNRMBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 11

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 1

XLogP3 0

XLogP 5.88

logP 3.5646

PSA 41.74

MR 129.447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.78979

PM7_Total_Energy_ev -4694.60501

PM7_Electronic_Energy_ev -47272.80344

PM7_Dipole_Debye 11.12087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.072

PM7_LUMO_Energy_ev -3.376

PM7_COSMO_Area_square_ang 429.36

PM7_COSMO_Volue_cubic_ang 562.04

PM7_Electron_Affinity_ev 3.376

PM7_Ionization_Energy_ev 12.072

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -7.724

PM7_Electronigativity_ev 7.724

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 6.860645814167433

OPENEYE_Name (~{R})-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-methyl-(2-phenylethyl)ammonium

SMILES C(#CC[NH+](C)CCc1ccccc1)CCC(=O)C(c2ccccc2)(C3CCCCC3)O

Canonical_SMILES C[N@H+](CCc1ccccc1)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O

InChI 1/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3/p+1/fC28H36NO2/h29H/q+1

InChI_3D 1S/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3/p+1/t28-/m0/s1

AuxInfo 1/1/N:22,3,4,16,1,5,6,7,8,17,18,23,2,9,10,11,12,19,20,26,25,24,27,13,14,21,15,28,29,30,31/E:(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;;s1;s2;s13;s15s23;s25;s14s15s21;s22s24s27;d15;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s29;/rC:0,8.0104,0;0,7.0104,0;;1.0142,14.767,0;-.8675,.4975,0;.8675,.4975,0;1.5167,13.9024,0;.0141,14.7699,0;-.8675,1.5027,0;.8675,1.5027,0;1.0141,13.0319,0;-.4885,13.8994,0;0,2.0104,0;.009,13.0259,0;0,11.0104,0;-3.6315,9.311,0;-3.4588,10.296,0;-2.8686,8.6644,0;-2.5135,10.6379,0;-1.9234,9.0064,0;-1.741,9.9949,0;-1,5.0104,0;0,9.0104,0;0,6.0104,0;0,3.0104,0;0,10.0104,0;0,4.0104,0;-.866,11.5104,0;0,5.0104,0;.866,11.5104,0;-1.7321,12.0104,0;0,-.5,0;1.2642,15.2,0;-1.3001,.2469,0;1.3001,.2469,0;2.0167,13.9031,0;-.2352,15.2033,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2654,12.5996,0;-.9885,13.9009,0;-3.8828,8.8787,0;-4.1012,9.4825,0;-3.9588,10.296,0;-3.5451,10.7885,0;-2.6199,8.2307,0;-3.2529,8.3445,0;-2.7635,11.0709,0;-2.1312,10.9601,0;-1.4234,9.0034,0;-1.8385,8.5136,0;-1.2719,9.822,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,10.0104,0;-.5,10.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.7321,12.5104,0;.5,5.0104,0;

Duplicates CHEMBL106549_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p7.sdf

Formula	C₂₈H₃₆NO₂
MW	418.6
InChIKey	KKRIYXWETOVMFM-NBXNRMBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	11
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	1
XLogP3	0
XLogP	5.88
logP	3.5646
PSA	41.74
MR	129.447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.78979
PM7_Total_Energy_ev	-4694.60501
PM7_Electronic_Energy_ev	-47272.80344
PM7_Dipole_Debye	11.12087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.072
PM7_LUMO_Energy_ev	-3.376
PM7_COSMO_Area_square_ang	429.36
PM7_COSMO_Volue_cubic_ang	562.04
PM7_Electron_Affinity_ev	3.376
PM7_Ionization_Energy_ev	12.072
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-7.724
PM7_Electronigativity_ev	7.724
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	6.860645814167433
OPENEYE_Name	(~{R})-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-methyl-(2-phenylethyl)ammonium
SMILES	C(#CC[NH+](C)CCc1ccccc1)CCC(=O)C(c2ccccc2)(C3CCCCC3)O
Canonical_SMILES	C[N@H+](CCc1ccccc1)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O
InChI	1/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3/p+1/fC28H36NO2/h29H/q+1
InChI_3D	1S/C28H35NO2/c1-29(23-21-24-14-6-2-7-15-24)22-13-5-12-20-27(30)28(31,25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-3,6-9,14-17,26,31H,4,10-12,18-23H2,1H3/p+1/t28-/m0/s1
AuxInfo	1/1/N:22,3,4,16,1,5,6,7,8,17,18,23,2,9,10,11,12,19,20,26,25,24,27,13,14,21,15,28,29,30,31/E:(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;;s1;s2;s13;s15s23;s25;s14s15s21;s22s24s27;d15;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s29;/rC:0,8.0104,0;0,7.0104,0;;1.0142,14.767,0;-.8675,.4975,0;.8675,.4975,0;1.5167,13.9024,0;.0141,14.7699,0;-.8675,1.5027,0;.8675,1.5027,0;1.0141,13.0319,0;-.4885,13.8994,0;0,2.0104,0;.009,13.0259,0;0,11.0104,0;-3.6315,9.311,0;-3.4588,10.296,0;-2.8686,8.6644,0;-2.5135,10.6379,0;-1.9234,9.0064,0;-1.741,9.9949,0;-1,5.0104,0;0,9.0104,0;0,6.0104,0;0,3.0104,0;0,10.0104,0;0,4.0104,0;-.866,11.5104,0;0,5.0104,0;.866,11.5104,0;-1.7321,12.0104,0;0,-.5,0;1.2642,15.2,0;-1.3001,.2469,0;1.3001,.2469,0;2.0167,13.9031,0;-.2352,15.2033,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2654,12.5996,0;-.9885,13.9009,0;-3.8828,8.8787,0;-4.1012,9.4825,0;-3.9588,10.296,0;-3.5451,10.7885,0;-2.6199,8.2307,0;-3.2529,8.3445,0;-2.7635,11.0709,0;-2.1312,10.9601,0;-1.4234,9.0034,0;-1.8385,8.5136,0;-1.2719,9.822,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,10.0104,0;-.5,10.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.7321,12.5104,0;.5,5.0104,0;
Duplicates	CHEMBL106549_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106549_s0_p7.sdf