CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112339_p0 (13511)

Formula C₂₁H₂₄INO

MW 433.33

InChIKey GJSOCNMEZIDMNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 3.9368

PSA 23.47

MR 110.972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.21874

PM7_Total_Energy_ev -3607.95089

PM7_Electronic_Energy_ev -29587.27729

PM7_Dipole_Debye 3.72918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 369.37

PM7_COSMO_Volue_cubic_ang 433.72

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.170578806248543

OPENEYE_Name (2~{R},3~{R})-6-iodo-3-(4-phenyl-1-piperidyl)tetralin-2-ol

SMILES c1ccc(cc1)C2CCN(CC2)C3Cc4cc(ccc4CC3O)I

Canonical_SMILES O[C@@H]1Cc2ccc(cc2C[C@H]1N1CC[C@H](CC1)c1ccccc1)I

InChI 1/C21H24INO/c22-19-7-6-17-14-21(24)20(13-18(17)12-19)23-10-8-16(9-11-23)15-4-2-1-3-5-15/h1-7,12,16,20-21,24H,8-11,13-14H2

InChI_3D 1S/C21H24INO/c22-19-7-6-17-14-21(24)20(13-18(17)12-19)23-10-8-16(9-11-23)15-4-2-1-3-5-15/h1-7,12,16,20-21,24H,8-11,13-14H2/t20-,21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,15,16,17,18,8,14,13,9,19,10,11,12,20,21,24,22,23/E:(2,3)(4,5)(8,9)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s11;;;s15;s16;s9s15s16;s14;s13s20;s17s18s20;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.9418,6.0646,0;1.5928,7.0076,0;-.0388,6.4145,0;1.1236,-1.3417,0;1.2908,5.2983,0;.3002,5.472,0;.6024,7.1826,0;1.6392,4.3579,0;-.3419,4.7053,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.7604,0;.9906,3.5867,0;0,2.0104,0;2.5058,2.7111,0;.2594,8.1219,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;2.4342,5.9776,0;1.9132,7.3914,0;-.5311,6.5017,0;2.0713,4.6094,0;1.961,3.9753,0;-.7752,4.4557,0;-.6633,5.0883,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.4925,3.674,0;.8197,3.1168,0;2.9389,2.9609,0;

Duplicates CHEMBL112339_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p0.sdf

Formula	C₂₁H₂₄INO
MW	433.33
InChIKey	GJSOCNMEZIDMNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	3.9368
PSA	23.47
MR	110.972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.21874
PM7_Total_Energy_ev	-3607.95089
PM7_Electronic_Energy_ev	-29587.27729
PM7_Dipole_Debye	3.72918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	369.37
PM7_COSMO_Volue_cubic_ang	433.72
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.170578806248543
OPENEYE_Name	(2~{R},3~{R})-6-iodo-3-(4-phenyl-1-piperidyl)tetralin-2-ol
SMILES	c1ccc(cc1)C2CCN(CC2)C3Cc4cc(ccc4CC3O)I
Canonical_SMILES	O[C@@H]1Cc2ccc(cc2C[C@H]1N1CC[C@H](CC1)c1ccccc1)I
InChI	1/C21H24INO/c22-19-7-6-17-14-21(24)20(13-18(17)12-19)23-10-8-16(9-11-23)15-4-2-1-3-5-15/h1-7,12,16,20-21,24H,8-11,13-14H2
InChI_3D	1S/C21H24INO/c22-19-7-6-17-14-21(24)20(13-18(17)12-19)23-10-8-16(9-11-23)15-4-2-1-3-5-15/h1-7,12,16,20-21,24H,8-11,13-14H2/t20-,21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,15,16,17,18,8,14,13,9,19,10,11,12,20,21,24,22,23/E:(2,3)(4,5)(8,9)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s11;;;s15;s16;s9s15s16;s14;s13s20;s17s18s20;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.9418,6.0646,0;1.5928,7.0076,0;-.0388,6.4145,0;1.1236,-1.3417,0;1.2908,5.2983,0;.3002,5.472,0;.6024,7.1826,0;1.6392,4.3579,0;-.3419,4.7053,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.7604,0;.9906,3.5867,0;0,2.0104,0;2.5058,2.7111,0;.2594,8.1219,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;2.4342,5.9776,0;1.9132,7.3914,0;-.5311,6.5017,0;2.0713,4.6094,0;1.961,3.9753,0;-.7752,4.4557,0;-.6633,5.0883,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.4925,3.674,0;.8197,3.1168,0;2.9389,2.9609,0;
Duplicates	CHEMBL112339_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p0.sdf