CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111299_s0_p0 (12292)

Formula C₂₈H₂₉NO₂

MW 411.54

InChIKey FRZILSRBKPFPEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 6.1635

PSA 21.7

MR 130.708

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.65826

PM7_Total_Energy_ev -4606.07903

PM7_Electronic_Energy_ev -41122.97884

PM7_Dipole_Debye 3.3047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 442.86

PM7_COSMO_Volue_cubic_ang 524.94

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.3516113510919125

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

SMILES c1ccc(cc1)C2=C(c3ccccc3OC2c4ccc(cc4)OCCN5CCCC5)C

Canonical_SMILES CC1=C(c2ccccc2)[C@H](Oc2c1cccc2)c1ccc(cc1)OCCN1CCCC1

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

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/t28-/m1/s1

AuxInfo 1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.3795,3.8512,0;7.7228,4.7904,0;6.3954,3.6731,0;4.3547,10.1515,0;3.3641,9.978,0;7.0755,5.5594,0;5.7481,4.4422,0;4.9948,9.3824,0;3.1054,5.0518,0;2.2356,6.553,0;3.0134,9.0353,0;2.2357,4.5478,0;1.3659,6.0491,0;6.0848,5.3892,0;4.6554,8.4417,0;3.101,6.0518,0;3.6638,8.2666,0;1.3615,5.0439,0;4.9579,6.7281,0;5.2994,7.6747,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9663,6.5531,0;6.2839,7.8499,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;3.3159,7.3247,0;.4962,4.5426,0;7.7014,3.4686,0;8.2152,4.8773,0;6.2258,3.2028,0;4.5269,10.6209,0;3.0443,10.3623,0;7.2472,6.029,0;5.2561,4.3532,0;5.4873,9.4689,0;3.5392,4.8031,0;2.2356,7.053,0;2.5208,8.9492,0;2.2379,4.0478,0;.9332,6.2997,0;.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;4.1377,6.0834,0;6.3715,7.3577,0;6.1963,8.3422,0;6.7761,7.9375,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates CHEMBL111299_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p0.sdf

Formula	C₂₈H₂₉NO₂
MW	411.54
InChIKey	FRZILSRBKPFPEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	6.1635
PSA	21.7
MR	130.708
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.65826
PM7_Total_Energy_ev	-4606.07903
PM7_Electronic_Energy_ev	-41122.97884
PM7_Dipole_Debye	3.3047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	442.86
PM7_COSMO_Volue_cubic_ang	524.94
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.3516113510919125
OPENEYE_Name	1-[2-[4-[(2~{R})-4-methyl-3-phenyl-2~{H}-chromen-2-yl]phenoxy]ethyl]pyrrolidine
SMILES	c1ccc(cc1)C2=C(c3ccccc3OC2c4ccc(cc4)OCCN5CCCC5)C
Canonical_SMILES	CC1=C(c2ccccc2)[C@H](Oc2c1cccc2)c1ccc(cc1)OCCN1CCCC1
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
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/t28-/m1/s1
AuxInfo	1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.3795,3.8512,0;7.7228,4.7904,0;6.3954,3.6731,0;4.3547,10.1515,0;3.3641,9.978,0;7.0755,5.5594,0;5.7481,4.4422,0;4.9948,9.3824,0;3.1054,5.0518,0;2.2356,6.553,0;3.0134,9.0353,0;2.2357,4.5478,0;1.3659,6.0491,0;6.0848,5.3892,0;4.6554,8.4417,0;3.101,6.0518,0;3.6638,8.2666,0;1.3615,5.0439,0;4.9579,6.7281,0;5.2994,7.6747,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9663,6.5531,0;6.2839,7.8499,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;3.3159,7.3247,0;.4962,4.5426,0;7.7014,3.4686,0;8.2152,4.8773,0;6.2258,3.2028,0;4.5269,10.6209,0;3.0443,10.3623,0;7.2472,6.029,0;5.2561,4.3532,0;5.4873,9.4689,0;3.5392,4.8031,0;2.2356,7.053,0;2.5208,8.9492,0;2.2379,4.0478,0;.9332,6.2997,0;.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;4.1377,6.0834,0;6.3715,7.3577,0;6.1963,8.3422,0;6.7761,7.9375,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	CHEMBL111299_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111299_s0_p0.sdf