CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111065_p7 (12002)

Formula C₂₇H₃₂NO₃

MW 418.55

InChIKey GXSUCJURLHNULQ-GKBRYIDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.8155

PSA 43.13

MR 128.991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.31637

PM7_Total_Energy_ev -4813.7912

PM7_Electronic_Energy_ev -46168.86449

PM7_Dipole_Debye 6.60439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.043

PM7_LUMO_Energy_ev -3.3

PM7_COSMO_Area_square_ang 415.54

PM7_COSMO_Volue_cubic_ang 539.46

PM7_Electron_Affinity_ev 3.3

PM7_Ionization_Energy_ev 11.043

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -7.1715

PM7_Electronigativity_ev 7.1715

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 6.642181615652848

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

SMILES c1ccc2c(c1)ccc3c2COC34CC[NH+](CC4)CC(COc5cccc(c5)CC)O

Canonical_SMILES CCc1cccc(c1)OC[C@H](C[N@@H+]1CC[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/p+1/fC27H32NO3/h28H/q+1

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/p+1/t22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-3.7303,11.6634,0;-4.7206,11.5242,0;-.8675,.4975,0;-3.1147,10.8754,0;-5.0952,10.597,0;-2.8736,9.1602,0;-3.2482,8.233,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.4893,9.9482,0;-4.4795,9.809,0;-4.2385,8.0938,0;-4.8541,8.8818,0;.8675,.4975,0;0,2.0104,0;-5.7938,8.5398,0;-5.4404,6.4987,0;-3.8129,7.0911,0;-5.0984,5.559,0;-3.4708,6.1514,0;-4.7977,7.2648,0;2.5981,-.505,0;1.7328,-.0038,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.1136,5.3854,0;-5.7589,7.5404,0;-1.2321,4.8764,0;0,3.0104,0;-3.543,12.127,0;-5.0284,11.9182,0;-1.3001,.2469,0;-2.6195,10.945,0;-5.5903,10.5274,0;-2.3785,9.2298,0;-2.9404,7.839,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.289,8.4702,0;-5.9148,9.025,0;-5.8735,6.2487,0;-5.7618,6.8818,0;-3.8129,7.5911,0;-3.3205,7.178,0;-5.0984,5.059,0;-5.5908,5.4722,0;-3.0378,6.4014,0;-3.1494,5.7684,0;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;-4.2846,4.9156,0;

Duplicates CHEMBL111065_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p7.sdf

Formula	C₂₇H₃₂NO₃
MW	418.55
InChIKey	GXSUCJURLHNULQ-GKBRYIDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.8155
PSA	43.13
MR	128.991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.31637
PM7_Total_Energy_ev	-4813.7912
PM7_Electronic_Energy_ev	-46168.86449
PM7_Dipole_Debye	6.60439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.043
PM7_LUMO_Energy_ev	-3.3
PM7_COSMO_Area_square_ang	415.54
PM7_COSMO_Volue_cubic_ang	539.46
PM7_Electron_Affinity_ev	3.3
PM7_Ionization_Energy_ev	11.043
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-7.1715
PM7_Electronigativity_ev	7.1715
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	6.642181615652848
OPENEYE_Name	(2~{S})-1-(3-ethylphenoxy)-3-spiro[1~{H}-benzo[e]isobenzofuran-3,4'-piperidin-1-ium]-1'-yl-propan-2-ol
SMILES	c1ccc2c(c1)ccc3c2COC34CC[NH+](CC4)CC(COc5cccc(c5)CC)O
Canonical_SMILES	CCc1cccc(c1)OC[C@H](C[N@@H+]1CC[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/p+1/fC27H32NO3/h28H/q+1
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/p+1/t22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-3.7303,11.6634,0;-4.7206,11.5242,0;-.8675,.4975,0;-3.1147,10.8754,0;-5.0952,10.597,0;-2.8736,9.1602,0;-3.2482,8.233,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.4893,9.9482,0;-4.4795,9.809,0;-4.2385,8.0938,0;-4.8541,8.8818,0;.8675,.4975,0;0,2.0104,0;-5.7938,8.5398,0;-5.4404,6.4987,0;-3.8129,7.0911,0;-5.0984,5.559,0;-3.4708,6.1514,0;-4.7977,7.2648,0;2.5981,-.505,0;1.7328,-.0038,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.1136,5.3854,0;-5.7589,7.5404,0;-1.2321,4.8764,0;0,3.0104,0;-3.543,12.127,0;-5.0284,11.9182,0;-1.3001,.2469,0;-2.6195,10.945,0;-5.5903,10.5274,0;-2.3785,9.2298,0;-2.9404,7.839,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.289,8.4702,0;-5.9148,9.025,0;-5.8735,6.2487,0;-5.7618,6.8818,0;-3.8129,7.5911,0;-3.3205,7.178,0;-5.0984,5.059,0;-5.5908,5.4722,0;-3.0378,6.4014,0;-3.1494,5.7684,0;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;-4.2846,4.9156,0;
Duplicates	CHEMBL111065_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111065_p7.sdf