CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111065_p0 (12001)

Formula C₂₇H₃₁NO₃

MW 417.55

InChIKey GXSUCJURLHNULQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.6013

PSA 41.93

MR 128.028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.53312

PM7_Total_Energy_ev -4806.11813

PM7_Electronic_Energy_ev -43030.03294

PM7_Dipole_Debye 3.81487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 447.68

PM7_COSMO_Volue_cubic_ang 529.37

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.9577280297207276

OPENEYE_Name (2~{S})-1-(3-ethylphenoxy)-3-spiro[1~{H}-benzo[e]isobenzofuran-3,4'-piperidine]-1'-yl-propan-2-ol

SMILES c1ccc2c(c1)ccc3c2COC34CCN(CC4)CC(COc5cccc(c5)CC)O

Canonical_SMILES CCc1cccc(c1)OC[C@H](CN1CC[C@]2(CC1)OCc1c2ccc2c1cccc2)O

InChI 1/C27H31NO3/c1-2-20-6-5-8-23(16-20)30-18-22(29)17-28-14-12-27(13-15-28)26-11-10-21-7-3-4-9-24(21)25(26)19-31-27/h3-11,16,22,29H,2,12-15,17-19H2,1H3

InChI_3D 1S/C27H31NO3/c1-2-20-6-5-8-23(16-20)30-18-22(29)17-28-14-12-27(13-15-28)26-11-10-21-7-3-4-9-24(21)25(26)19-31-27/h3-11,16,22,29H,2,12-15,17-19H2,1H3/t22-/m0/s1

AuxInfo 1/0/N:23,24,1,2,3,8,4,9,5,6,7,18,19,20,21,10,25,26,17,15,11,27,16,12,14,13,22,28,30,31,29/E:(12,13)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;d4s6;d5s11;s7;s12d13;s8d10;d9s10;s14;;;s18;s19;s13s18s19;;s15s23;;;s25s26;s20s21s25;s17s22;s27;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;/rC:-7.2059,10.066,0;-7.875,9.3229,0;-.8675,.4975,0;-6.2277,9.8581,0;-7.566,8.3718,0;-4.9406,8.6991,0;-4.6316,7.7481,0;;-.8675,1.5027,0;.8675,1.5027,0;-5.9187,8.907,0;-6.5878,8.1639,0;-5.3007,7.0049,0;-6.2788,7.2128,0;.8675,.4975,0;0,2.0104,0;-6.7788,6.3468,0;-5.1962,5.0104,0;-4.3301,6.5104,0;-4.3301,4.5104,0;-3.4641,6.0104,0;-5.1962,6.0104,0;2.5981,-.505,0;1.7328,-.0038,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-6.1097,5.6037,0;-1.2321,4.8764,0;0,3.0104,0;-7.3604,10.5415,0;-8.3641,9.4268,0;-1.3001,.2469,0;-5.8932,10.2297,0;-7.9006,8.0002,0;-4.606,9.0707,0;-4.1425,7.6441,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1134,5.9752,0;-7.1833,6.6407,0;-5.3672,4.5406,0;-5.6886,5.0972,0;-4.6515,6.8934,0;-4.0087,6.8934,0;-4.0087,4.1274,0;-4.6515,4.1274,0;-3.2931,6.4802,0;-2.9717,5.9236,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,5.3094,0;

Duplicates CHEMBL111065_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p0.sdf

Formula	C₂₇H₃₁NO₃
MW	417.55
InChIKey	GXSUCJURLHNULQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.6013
PSA	41.93
MR	128.028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.53312
PM7_Total_Energy_ev	-4806.11813
PM7_Electronic_Energy_ev	-43030.03294
PM7_Dipole_Debye	3.81487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	447.68
PM7_COSMO_Volue_cubic_ang	529.37
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.9577280297207276
OPENEYE_Name	(2~{S})-1-(3-ethylphenoxy)-3-spiro[1~{H}-benzo[e]isobenzofuran-3,4'-piperidine]-1'-yl-propan-2-ol
SMILES	c1ccc2c(c1)ccc3c2COC34CCN(CC4)CC(COc5cccc(c5)CC)O
Canonical_SMILES	CCc1cccc(c1)OC[C@H](CN1CC[C@]2(CC1)OCc1c2ccc2c1cccc2)O
InChI	1/C27H31NO3/c1-2-20-6-5-8-23(16-20)30-18-22(29)17-28-14-12-27(13-15-28)26-11-10-21-7-3-4-9-24(21)25(26)19-31-27/h3-11,16,22,29H,2,12-15,17-19H2,1H3
InChI_3D	1S/C27H31NO3/c1-2-20-6-5-8-23(16-20)30-18-22(29)17-28-14-12-27(13-15-28)26-11-10-21-7-3-4-9-24(21)25(26)19-31-27/h3-11,16,22,29H,2,12-15,17-19H2,1H3/t22-/m0/s1
AuxInfo	1/0/N:23,24,1,2,3,8,4,9,5,6,7,18,19,20,21,10,25,26,17,15,11,27,16,12,14,13,22,28,30,31,29/E:(12,13)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;d4s6;d5s11;s7;s12d13;s8d10;d9s10;s14;;;s18;s19;s13s18s19;;s15s23;;;s25s26;s20s21s25;s17s22;s27;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;/rC:-7.2059,10.066,0;-7.875,9.3229,0;-.8675,.4975,0;-6.2277,9.8581,0;-7.566,8.3718,0;-4.9406,8.6991,0;-4.6316,7.7481,0;;-.8675,1.5027,0;.8675,1.5027,0;-5.9187,8.907,0;-6.5878,8.1639,0;-5.3007,7.0049,0;-6.2788,7.2128,0;.8675,.4975,0;0,2.0104,0;-6.7788,6.3468,0;-5.1962,5.0104,0;-4.3301,6.5104,0;-4.3301,4.5104,0;-3.4641,6.0104,0;-5.1962,6.0104,0;2.5981,-.505,0;1.7328,-.0038,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-6.1097,5.6037,0;-1.2321,4.8764,0;0,3.0104,0;-7.3604,10.5415,0;-8.3641,9.4268,0;-1.3001,.2469,0;-5.8932,10.2297,0;-7.9006,8.0002,0;-4.606,9.0707,0;-4.1425,7.6441,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1134,5.9752,0;-7.1833,6.6407,0;-5.3672,4.5406,0;-5.6886,5.0972,0;-4.6515,6.8934,0;-4.0087,6.8934,0;-4.0087,4.1274,0;-4.6515,4.1274,0;-3.2931,6.4802,0;-2.9717,5.9236,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,5.3094,0;
Duplicates	CHEMBL111065_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p0.sdf