CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109104_s0_p7 (9753)

Formula C₂₈H₃₀NO₃

MW 428.55

InChIKey HWTDZENDPWBZGE-XNDNOPAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.9962

PSA 32.13

MR 133.356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.06076

PM7_Total_Energy_ev -4908.07243

PM7_Electronic_Energy_ev -43353.62587

PM7_Dipole_Debye 29.906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.973

PM7_LUMO_Energy_ev -3.986

PM7_COSMO_Area_square_ang 462.62

PM7_COSMO_Volue_cubic_ang 536.23

PM7_Electron_Affinity_ev 3.986

PM7_Ionization_Energy_ev 9.973

PM7_Energy_Gap_ev 5.987

PM7_Global_Hardness_ev 2.9935

PM7_Global_Softness_ev 0.3340571237681644

PM7_Chemical_Potential_ev -6.9795

PM7_Electronigativity_ev 6.9795

PM7_Back_Donation_Energy_ev -0.748375

PM7_Electrophilicity_ev 8.136532528812428

OPENEYE_Name 1-[2-[4-[(2~{S})-7-methoxy-3-phenyl-2~{H}-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium

SMILES c1ccc(cc1)C2=Cc3ccc(cc3OC2c4ccc(cc4)OCC[NH+]5CCCC5)OC

Canonical_SMILES COc1ccc2c(c1)O[C@H](C(=C2)c1ccccc1)c1ccc(cc1)OCC[NH+]1CCCC1

InChI 1/C28H29NO3/c1-30-25-14-11-23-19-26(21-7-3-2-4-8-21)28(32-27(23)20-25)22-9-12-24(13-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3/p+1/fC28H30NO3/h29H/q+1

InChI_3D 1S/C28H29NO3/c1-30-25-14-11-23-19-26(21-7-3-2-4-8-21)28(32-27(23)20-25)22-9-12-24(13-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3/p+1/t28-/m0/s1

AuxInfo 1/1/N:26,1,2,3,21,22,4,5,7,8,6,10,11,9,23,24,27,28,19,12,13,15,14,17,18,20,16,25,29,31,32,30/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6;s7d8;s12d14;s10d11;s9d12;s14;s13d19;;s21;s21;s22;s15s20;;;s27;s23s24s27;s16s25;s18s26;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:-3.2531,11.2683,0;-2.4077,11.8025,0;-3.2189,10.2689,0;-1.5191,11.3326,0;-2.3303,9.7989,0;1.9944,10.4583,0;-.4175,6.4493,0;-2.0688,6.9818,0;2.8815,9.9954,0;-.7261,5.4926,0;-2.3773,6.0251,0;2.0744,8.4483,0;-1.4759,10.3283,0;1.1468,9.9276,0;-1.0904,7.189,0;1.1855,8.9214,0;-1.7075,5.2757,0;2.9215,8.9904,0;.261,10.3947,0;-.592,9.8608,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5533,8.8545,0;3.8508,7.5288,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.3384,8.3821,0;3.8081,8.5279,0;-2.0145,4.3239,0;-3.6951,11.5021,0;-2.427,12.3022,0;-3.6427,10.0036,0;-1.0965,11.5997,0;-2.3133,9.2992,0;1.9748,10.9579,0;.0712,6.555,0;-2.4036,7.3532,0;3.3039,10.263,0;-.3896,5.1227,0;-2.8665,5.9216,0;2.0944,7.9487,0;.2425,10.8944,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.0486,8.9227,0;3.3513,7.5075,0;4.3504,7.5502,0;3.8722,7.0293,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates CHEMBL109104_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p7.sdf

Formula	C₂₈H₃₀NO₃
MW	428.55
InChIKey	HWTDZENDPWBZGE-XNDNOPAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.9962
PSA	32.13
MR	133.356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.06076
PM7_Total_Energy_ev	-4908.07243
PM7_Electronic_Energy_ev	-43353.62587
PM7_Dipole_Debye	29.906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.973
PM7_LUMO_Energy_ev	-3.986
PM7_COSMO_Area_square_ang	462.62
PM7_COSMO_Volue_cubic_ang	536.23
PM7_Electron_Affinity_ev	3.986
PM7_Ionization_Energy_ev	9.973
PM7_Energy_Gap_ev	5.987
PM7_Global_Hardness_ev	2.9935
PM7_Global_Softness_ev	0.3340571237681644
PM7_Chemical_Potential_ev	-6.9795
PM7_Electronigativity_ev	6.9795
PM7_Back_Donation_Energy_ev	-0.748375
PM7_Electrophilicity_ev	8.136532528812428
OPENEYE_Name	1-[2-[4-[(2~{S})-7-methoxy-3-phenyl-2~{H}-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C2=Cc3ccc(cc3OC2c4ccc(cc4)OCC[NH+]5CCCC5)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@H](C(=C2)c1ccccc1)c1ccc(cc1)OCC[NH+]1CCCC1
InChI	1/C28H29NO3/c1-30-25-14-11-23-19-26(21-7-3-2-4-8-21)28(32-27(23)20-25)22-9-12-24(13-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3/p+1/fC28H30NO3/h29H/q+1
InChI_3D	1S/C28H29NO3/c1-30-25-14-11-23-19-26(21-7-3-2-4-8-21)28(32-27(23)20-25)22-9-12-24(13-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3/p+1/t28-/m0/s1
AuxInfo	1/1/N:26,1,2,3,21,22,4,5,7,8,6,10,11,9,23,24,27,28,19,12,13,15,14,17,18,20,16,25,29,31,32,30/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6;s7d8;s12d14;s10d11;s9d12;s14;s13d19;;s21;s21;s22;s15s20;;;s27;s23s24s27;s16s25;s18s26;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:-3.2531,11.2683,0;-2.4077,11.8025,0;-3.2189,10.2689,0;-1.5191,11.3326,0;-2.3303,9.7989,0;1.9944,10.4583,0;-.4175,6.4493,0;-2.0688,6.9818,0;2.8815,9.9954,0;-.7261,5.4926,0;-2.3773,6.0251,0;2.0744,8.4483,0;-1.4759,10.3283,0;1.1468,9.9276,0;-1.0904,7.189,0;1.1855,8.9214,0;-1.7075,5.2757,0;2.9215,8.9904,0;.261,10.3947,0;-.592,9.8608,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5533,8.8545,0;3.8508,7.5288,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.3384,8.3821,0;3.8081,8.5279,0;-2.0145,4.3239,0;-3.6951,11.5021,0;-2.427,12.3022,0;-3.6427,10.0036,0;-1.0965,11.5997,0;-2.3133,9.2992,0;1.9748,10.9579,0;.0712,6.555,0;-2.4036,7.3532,0;3.3039,10.263,0;-.3896,5.1227,0;-2.8665,5.9216,0;2.0944,7.9487,0;.2425,10.8944,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.0486,8.9227,0;3.3513,7.5075,0;4.3504,7.5502,0;3.8722,7.0293,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	CHEMBL109104_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p7.sdf