CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112339_p7 (13512)

Formula C₂₁H₂₅INO

MW 434.34

InChIKey GJSOCNMEZIDMNM-PAEPAVKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.151

PSA 24.67

MR 111.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.11677

PM7_Total_Energy_ev -3615.49001

PM7_Electronic_Energy_ev -30241.11097

PM7_Dipole_Debye 12.1978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.02

PM7_LUMO_Energy_ev -3.669

PM7_COSMO_Area_square_ang 369.36

PM7_COSMO_Volue_cubic_ang 434.62

PM7_Electron_Affinity_ev 3.669

PM7_Ionization_Energy_ev 11.02

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -7.3445

PM7_Electronigativity_ev 7.3445

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 7.338005747517345

OPENEYE_Name (2~{R},3~{R})-6-iodo-3-(4-phenylpiperidin-1-ium-1-yl)tetralin-2-ol

SMILES c1ccc(cc1)C2CC[NH+](CC2)C3Cc4cc(ccc4CC3O)I

Canonical_SMILES O[C@@H]1Cc2ccc(cc2C[C@H]1[N@@H+]1CC[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/p+1/fC21H25INO/h23H/q+1

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/p+1/t20-,21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OIHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-1.127,6.3621,0;-2.0015,6.8584,0;-2.8672,5.3536,0;1.1236,-1.3417,0;-1.1312,5.3565,0;-2.0007,4.8511,0;-2.8717,6.3541,0;-.2589,4.8618,0;-1.9978,3.8511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-.258,3.8541,0;0,2.0104,0;1.4649,4.1607,0;-3.7392,6.8515,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-.6944,6.6128,0;-2.0038,7.3584,0;-3.2999,5.103,0;-.0904,5.3326,0;.2338,4.7766,0;-2.1683,3.3811,0;-2.4904,3.937,0;-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;-1.4485,2.9654,0;-.086,3.3847,0;1.7869,3.7782,0;.3221,2.3928,0;

Duplicates CHEMBL112339_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p7.sdf

Formula	C₂₁H₂₅INO
MW	434.34
InChIKey	GJSOCNMEZIDMNM-PAEPAVKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.151
PSA	24.67
MR	111.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.11677
PM7_Total_Energy_ev	-3615.49001
PM7_Electronic_Energy_ev	-30241.11097
PM7_Dipole_Debye	12.1978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.02
PM7_LUMO_Energy_ev	-3.669
PM7_COSMO_Area_square_ang	369.36
PM7_COSMO_Volue_cubic_ang	434.62
PM7_Electron_Affinity_ev	3.669
PM7_Ionization_Energy_ev	11.02
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-7.3445
PM7_Electronigativity_ev	7.3445
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	7.338005747517345
OPENEYE_Name	(2~{R},3~{R})-6-iodo-3-(4-phenylpiperidin-1-ium-1-yl)tetralin-2-ol
SMILES	c1ccc(cc1)C2CC[NH+](CC2)C3Cc4cc(ccc4CC3O)I
Canonical_SMILES	O[C@@H]1Cc2ccc(cc2C[C@H]1[N@@H+]1CC[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/p+1/fC21H25INO/h23H/q+1
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/p+1/t20-,21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OIHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-1.127,6.3621,0;-2.0015,6.8584,0;-2.8672,5.3536,0;1.1236,-1.3417,0;-1.1312,5.3565,0;-2.0007,4.8511,0;-2.8717,6.3541,0;-.2589,4.8618,0;-1.9978,3.8511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-.258,3.8541,0;0,2.0104,0;1.4649,4.1607,0;-3.7392,6.8515,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-.6944,6.6128,0;-2.0038,7.3584,0;-3.2999,5.103,0;-.0904,5.3326,0;.2338,4.7766,0;-2.1683,3.3811,0;-2.4904,3.937,0;-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;-1.4485,2.9654,0;-.086,3.3847,0;1.7869,3.7782,0;.3221,2.3928,0;
Duplicates	CHEMBL112339_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112339_p7.sdf