CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107776_s0_p0 (8319)

Formula C₂₇H₂₉NO₂

MW 399.53

InChIKey AMSFCOQDMBAQPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

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 5.41

logP 5.5591

PSA 21.7

MR 124.791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.63063

PM7_Total_Energy_ev -4483.52463

PM7_Electronic_Energy_ev -39282.99845

PM7_Dipole_Debye 3.52159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev 0.152

PM7_COSMO_Area_square_ang 434.24

PM7_COSMO_Volue_cubic_ang 513.25

PM7_Electron_Affinity_ev -0.152

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 2.0935751226036556

OPENEYE_Name 1-[2-[4-[(2~{S},3~{R})-3-phenylchroman-2-yl]phenoxy]ethyl]pyrrolidine

SMILES c1ccc(cc1)C2Cc3ccccc3OC2c4ccc(cc4)OCCN5CCCC5

Canonical_SMILES c1ccc(cc1)[C@H]1Cc2ccccc2O[C@@H]1c1ccc(cc1)OCCN1CCCC1

InChI 1/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2

InChI_3D 1S/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2/t25-,27-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,20,21,6,7,8,11,9,10,12,13,22,23,26,27,19,14,15,16,18,24,17,25,28,30,29/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s16;;s20;s20;s21;s14s19;s15s24;;s26;s22s23s26;s17s25;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:5.8936,10.8614,0;6.5395,10.0979,0;4.9085,10.6895,0;7.2812,5.1005,0;6.638,4.3273,0;6.1967,9.1529,0;4.5657,9.7446,0;6.9323,6.0383,0;3.1054,5.0518,0;2.2356,6.553,0;5.6458,4.4919,0;2.2357,4.5478,0;1.3659,6.0491,0;5.2081,8.9715,0;3.101,6.0518,0;5.9474,6.2117,0;5.3024,5.4385,0;1.3615,5.0439,0;5.6023,7.1518,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6113,7.3264,0;3.9663,6.5531,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.3122,5.6051,0;.4962,4.5426,0;6.0641,11.3314,0;7.0317,10.186,0;4.5872,11.0727,0;7.7741,5.0164,0;6.8124,3.8587,0;6.5196,8.7712,0;4.0731,9.6587,0;7.2523,6.4225,0;3.5392,4.8031,0;2.2356,7.053,0;5.3261,4.1074,0;2.2379,4.0478,0;.9332,6.2997,0;5.6018,7.6518,0;6.0945,7.2396,0;.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;4.1778,7.5755,0;3.644,6.9354,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates CHEMBL107776_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p0.sdf

Formula	C₂₇H₂₉NO₂
MW	399.53
InChIKey	AMSFCOQDMBAQPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
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	5.41
logP	5.5591
PSA	21.7
MR	124.791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.63063
PM7_Total_Energy_ev	-4483.52463
PM7_Electronic_Energy_ev	-39282.99845
PM7_Dipole_Debye	3.52159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	0.152
PM7_COSMO_Area_square_ang	434.24
PM7_COSMO_Volue_cubic_ang	513.25
PM7_Electron_Affinity_ev	-0.152
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	2.0935751226036556
OPENEYE_Name	1-[2-[4-[(2~{S},3~{R})-3-phenylchroman-2-yl]phenoxy]ethyl]pyrrolidine
SMILES	c1ccc(cc1)C2Cc3ccccc3OC2c4ccc(cc4)OCCN5CCCC5
Canonical_SMILES	c1ccc(cc1)[C@H]1Cc2ccccc2O[C@@H]1c1ccc(cc1)OCCN1CCCC1
InChI	1/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2
InChI_3D	1S/C27H29NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,25,27H,6-7,16-20H2/t25-,27-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,20,21,6,7,8,11,9,10,12,13,22,23,26,27,19,14,15,16,18,24,17,25,28,30,29/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s16;;s20;s20;s21;s14s19;s15s24;;s26;s22s23s26;s17s25;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;/rC:5.8936,10.8614,0;6.5395,10.0979,0;4.9085,10.6895,0;7.2812,5.1005,0;6.638,4.3273,0;6.1967,9.1529,0;4.5657,9.7446,0;6.9323,6.0383,0;3.1054,5.0518,0;2.2356,6.553,0;5.6458,4.4919,0;2.2357,4.5478,0;1.3659,6.0491,0;5.2081,8.9715,0;3.101,6.0518,0;5.9474,6.2117,0;5.3024,5.4385,0;1.3615,5.0439,0;5.6023,7.1518,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6113,7.3264,0;3.9663,6.5531,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.3122,5.6051,0;.4962,4.5426,0;6.0641,11.3314,0;7.0317,10.186,0;4.5872,11.0727,0;7.7741,5.0164,0;6.8124,3.8587,0;6.5196,8.7712,0;4.0731,9.6587,0;7.2523,6.4225,0;3.5392,4.8031,0;2.2356,7.053,0;5.3261,4.1074,0;2.2379,4.0478,0;.9332,6.2997,0;5.6018,7.6518,0;6.0945,7.2396,0;.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;4.1778,7.5755,0;3.644,6.9354,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	CHEMBL107776_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107776_s0_p0.sdf