CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111299_s0_p7 (12293)

Formula C₂₈H₃₀NO₂

MW 412.55

InChIKey FRZILSRBKPFPEC-QXGDFFICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 6.3777

PSA 22.9

MR 131.671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.29299

PM7_Total_Energy_ev -4613.21821

PM7_Electronic_Energy_ev -41475.11721

PM7_Dipole_Debye 30.33647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.161

PM7_LUMO_Energy_ev -4.002

PM7_COSMO_Area_square_ang 444.69

PM7_COSMO_Volue_cubic_ang 526.88

PM7_Electron_Affinity_ev 4.002

PM7_Ionization_Energy_ev 10.161

PM7_Energy_Gap_ev 6.159

PM7_Global_Hardness_ev 3.0795

PM7_Global_Softness_ev 0.324728040266277

PM7_Chemical_Potential_ev -7.0815

PM7_Electronigativity_ev 7.0815

PM7_Back_Donation_Energy_ev -0.769875

PM7_Electrophilicity_ev 8.142172795908428

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

SMILES c1ccc(cc1)C2=C(c3ccccc3OC2c4ccc(cc4)OCC[NH+]5CCCC5)C

Canonical_SMILES CC1=C(c2ccccc2)[C@H](Oc2c1cccc2)c1ccc(cc1)OCC[NH+]1CCCC1

InChI 1/C28H29NO2/c1-21-25-11-5-6-12-26(25)31-28(27(21)22-9-3-2-4-10-22)23-13-15-24(16-14-23)30-20-19-29-17-7-8-18-29/h2-6,9-16,28H,7-8,17-20H2,1H3/p+1/fC28H30NO2/h29H/q+1

InChI_3D 1S/C28H29NO2/c1-21-25-11-5-6-12-26(25)31-28(27(21)22-9-3-2-4-10-22)23-13-15-24(16-14-23)30-20-19-29-17-7-8-18-29/h2-6,9-16,28H,7-8,17-20H2,1H3/p+1/t28-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,5,21,22,6,7,8,11,9,10,12,13,23,24,27,28,20,14,16,18,15,17,19,25,29,31,30/E:(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;d11s15;s12d13;s14;s15d19;;s21;s21;s22;s16s19;s20;;s27;s23s24s27;s17s25;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:4.0639,7.8632,0;3.6899,8.7907,0;3.4522,7.072,0;-2.4014,10.5172,0;-3.021,9.725,0;2.6942,8.9284,0;2.4565,7.2098,0;-1.411,10.3745,0;.0855,5.893,0;-1.5657,6.4255,0;-2.6503,8.79,0;-.223,4.9363,0;-1.8742,5.4689,0;2.0724,8.1387,0;-1.0332,9.4486,0;-.5874,6.6327,0;-1.6524,8.6546,0;-1.2045,4.7194,0;.3389,8.3785,0;-.0413,9.3101,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.2804,7.5845,0;.5726,10.0995,0;-.1699,2.2843,0;-.8407,3.026,0;.5008,1.5426,0;-1.2801,7.7221,0;-1.5114,3.7677,0;4.5592,7.7947,0;3.9975,9.1849,0;3.6412,6.6091,0;-2.5878,10.9811,0;-3.5158,9.7963,0;2.5073,9.3922,0;2.1507,6.8142,0;-1.1032,10.7685,0;.5742,5.9987,0;-1.9005,6.7969,0;-2.9584,8.3963,0;.1135,4.5665,0;-2.3634,5.3653,0;.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;.1614,7.3504,0;.9673,9.7926,0;.1779,10.4065,0;.8795,10.4942,0;.2009,2.6197,0;-.5408,1.9489,0;-1.2115,2.6906,0;-.4698,3.3614,0;.835,1.9145,0;

Duplicates CHEMBL111299_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p7.sdf

Formula	C₂₈H₃₀NO₂
MW	412.55
InChIKey	FRZILSRBKPFPEC-QXGDFFICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	6.3777
PSA	22.9
MR	131.671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.29299
PM7_Total_Energy_ev	-4613.21821
PM7_Electronic_Energy_ev	-41475.11721
PM7_Dipole_Debye	30.33647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.161
PM7_LUMO_Energy_ev	-4.002
PM7_COSMO_Area_square_ang	444.69
PM7_COSMO_Volue_cubic_ang	526.88
PM7_Electron_Affinity_ev	4.002
PM7_Ionization_Energy_ev	10.161
PM7_Energy_Gap_ev	6.159
PM7_Global_Hardness_ev	3.0795
PM7_Global_Softness_ev	0.324728040266277
PM7_Chemical_Potential_ev	-7.0815
PM7_Electronigativity_ev	7.0815
PM7_Back_Donation_Energy_ev	-0.769875
PM7_Electrophilicity_ev	8.142172795908428
OPENEYE_Name	1-[2-[4-[(2~{R})-4-methyl-3-phenyl-2~{H}-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C2=C(c3ccccc3OC2c4ccc(cc4)OCC[NH+]5CCCC5)C
Canonical_SMILES	CC1=C(c2ccccc2)[C@H](Oc2c1cccc2)c1ccc(cc1)OCC[NH+]1CCCC1
InChI	1/C28H29NO2/c1-21-25-11-5-6-12-26(25)31-28(27(21)22-9-3-2-4-10-22)23-13-15-24(16-14-23)30-20-19-29-17-7-8-18-29/h2-6,9-16,28H,7-8,17-20H2,1H3/p+1/fC28H30NO2/h29H/q+1
InChI_3D	1S/C28H29NO2/c1-21-25-11-5-6-12-26(25)31-28(27(21)22-9-3-2-4-10-22)23-13-15-24(16-14-23)30-20-19-29-17-7-8-18-29/h2-6,9-16,28H,7-8,17-20H2,1H3/p+1/t28-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,5,21,22,6,7,8,11,9,10,12,13,23,24,27,28,20,14,16,18,15,17,19,25,29,31,30/E:(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;d11s15;s12d13;s14;s15d19;;s21;s21;s22;s16s19;s20;;s27;s23s24s27;s17s25;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:4.0639,7.8632,0;3.6899,8.7907,0;3.4522,7.072,0;-2.4014,10.5172,0;-3.021,9.725,0;2.6942,8.9284,0;2.4565,7.2098,0;-1.411,10.3745,0;.0855,5.893,0;-1.5657,6.4255,0;-2.6503,8.79,0;-.223,4.9363,0;-1.8742,5.4689,0;2.0724,8.1387,0;-1.0332,9.4486,0;-.5874,6.6327,0;-1.6524,8.6546,0;-1.2045,4.7194,0;.3389,8.3785,0;-.0413,9.3101,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.2804,7.5845,0;.5726,10.0995,0;-.1699,2.2843,0;-.8407,3.026,0;.5008,1.5426,0;-1.2801,7.7221,0;-1.5114,3.7677,0;4.5592,7.7947,0;3.9975,9.1849,0;3.6412,6.6091,0;-2.5878,10.9811,0;-3.5158,9.7963,0;2.5073,9.3922,0;2.1507,6.8142,0;-1.1032,10.7685,0;.5742,5.9987,0;-1.9005,6.7969,0;-2.9584,8.3963,0;.1135,4.5665,0;-2.3634,5.3653,0;.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;.1614,7.3504,0;.9673,9.7926,0;.1779,10.4065,0;.8795,10.4942,0;.2009,2.6197,0;-.5408,1.9489,0;-1.2115,2.6906,0;-.4698,3.3614,0;.835,1.9145,0;
Duplicates	CHEMBL111299_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p7.sdf