CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109104_s0_p0 (9752)

Formula C₂₈H₂₉NO₃

MW 427.54

InChIKey HWTDZENDPWBZGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.782

PSA 30.93

MR 132.393

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.25368

PM7_Total_Energy_ev -4900.91733

PM7_Electronic_Energy_ev -43012.58311

PM7_Dipole_Debye 3.51624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 461.5

PM7_COSMO_Volue_cubic_ang 535.58

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.2995158343483557

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

SMILES c1ccc(cc1)C2=Cc3ccc(cc3OC2c4ccc(cc4)OCCN5CCCC5)OC

Canonical_SMILES COc1ccc2c(c1)O[C@H](C(=C2)c1ccccc1)c1ccc(cc1)OCCN1CCCC1

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

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/t28-/m0/s1

AuxInfo 1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.602,10.1442,0;-3.5871,9.9719,0;-1.9558,9.381,0;-3.9295,9.0268,0;-2.2982,8.4359,0;-5.9444,6.0186,0;-2.1145,5.0438,0;-1.2493,6.5477,0;-6.2905,5.0797,0;-1.2432,4.5425,0;-.378,6.0464,0;-4.6532,4.4761,0;-3.2868,8.254,0;-4.9601,6.195,0;-2.1132,6.0438,0;-4.3127,5.4238,0;-.3706,5.0413,0;-5.6449,4.3086,0;-4.6178,7.1362,0;-3.6273,7.3138,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.98,6.5425,0;-6.9763,3.2007,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-3.323,5.5935,0;-5.9908,3.3703,0;.4962,4.5426,0;-2.4317,10.6143,0;-3.9085,10.3549,0;-1.4637,9.4693,0;-4.422,8.9407,0;-1.9751,8.0543,0;-6.2656,6.4018,0;-2.5475,4.7937,0;-1.2508,7.0477,0;-6.7831,4.9942,0;-1.244,4.0425,0;.0538,6.2983,0;-4.3324,4.0926,0;-4.9398,7.5187,0;.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;-2.6589,6.9258,0;-7.0611,3.6935,0;-6.8916,2.708,0;-7.4691,3.116,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;

Duplicates CHEMBL109104_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p0.sdf

Formula	C₂₈H₂₉NO₃
MW	427.54
InChIKey	HWTDZENDPWBZGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.782
PSA	30.93
MR	132.393
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.25368
PM7_Total_Energy_ev	-4900.91733
PM7_Electronic_Energy_ev	-43012.58311
PM7_Dipole_Debye	3.51624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	461.5
PM7_COSMO_Volue_cubic_ang	535.58
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.2995158343483557
OPENEYE_Name	1-[2-[4-[(2~{S})-7-methoxy-3-phenyl-2~{H}-chromen-2-yl]phenoxy]ethyl]pyrrolidine
SMILES	c1ccc(cc1)C2=Cc3ccc(cc3OC2c4ccc(cc4)OCCN5CCCC5)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@H](C(=C2)c1ccccc1)c1ccc(cc1)OCCN1CCCC1
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
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/t28-/m0/s1
AuxInfo	1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.602,10.1442,0;-3.5871,9.9719,0;-1.9558,9.381,0;-3.9295,9.0268,0;-2.2982,8.4359,0;-5.9444,6.0186,0;-2.1145,5.0438,0;-1.2493,6.5477,0;-6.2905,5.0797,0;-1.2432,4.5425,0;-.378,6.0464,0;-4.6532,4.4761,0;-3.2868,8.254,0;-4.9601,6.195,0;-2.1132,6.0438,0;-4.3127,5.4238,0;-.3706,5.0413,0;-5.6449,4.3086,0;-4.6178,7.1362,0;-3.6273,7.3138,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.98,6.5425,0;-6.9763,3.2007,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-3.323,5.5935,0;-5.9908,3.3703,0;.4962,4.5426,0;-2.4317,10.6143,0;-3.9085,10.3549,0;-1.4637,9.4693,0;-4.422,8.9407,0;-1.9751,8.0543,0;-6.2656,6.4018,0;-2.5475,4.7937,0;-1.2508,7.0477,0;-6.7831,4.9942,0;-1.244,4.0425,0;.0538,6.2983,0;-4.3324,4.0926,0;-4.9398,7.5187,0;.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;-2.6589,6.9258,0;-7.0611,3.6935,0;-6.8916,2.708,0;-7.4691,3.116,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;
Duplicates	CHEMBL109104_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109104_s0_p0.sdf