CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107075_p0 (7516)

Formula C₂₀H₂₄ClNO₃

MW 361.87

InChIKey GFJNMDSESLEGMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.389

PSA 63.93

MR 103.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.4814

PM7_Total_Energy_ev -4119.51397

PM7_Electronic_Energy_ev -32746.37075

PM7_Dipole_Debye 1.84472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 368.17

PM7_COSMO_Volue_cubic_ang 435.18

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.776

PM7_Global_Hardness_ev 4.388

PM7_Global_Softness_ev 0.22789425706472197

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.097

PM7_Electrophilicity_ev 2.5709320875113946

OPENEYE_Name 4-(4-chlorophenyl)-1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperidin-4-ol

SMILES c1cc(ccc1C2(CCN(CC2)C(C)C(c3ccc(cc3)O)O)O)Cl

Canonical_SMILES Oc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)c1ccc(cc1)Cl)C)O

InChI 1/C20H24ClNO3/c1-14(19(24)15-2-8-18(23)9-3-15)22-12-10-20(25,11-13-22)16-4-6-17(21)7-5-16/h2-9,14,19,23-25H,10-13H2,1H3

InChI_3D 1S/C20H24ClNO3/c1-14(19(24)15-2-8-18(23)9-3-15)22-12-10-20(25,11-13-22)16-4-6-17(21)7-5-16/h2-9,14,19,23-25H,10-13H2,1H3/t14-,19+/m0/s1

AuxInfo 1/0/N:18,3,4,1,2,7,8,5,6,13,14,15,16,20,10,9,12,11,19,17,25,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;;s10;s18s19;s15s16s20;s11;s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;s24;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2,3.7604,0;4.0104,3.7604,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;5.0104,3.7604,0;-1.1236,-1.3417,0;1,4.7604,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-1.6161,-1.2553,0;.567,5.0104,0;

Duplicates CHEMBL107075_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107075_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107075_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107075_p0.sdf

Formula	C₂₀H₂₄ClNO₃
MW	361.87
InChIKey	GFJNMDSESLEGMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.389
PSA	63.93
MR	103.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.4814
PM7_Total_Energy_ev	-4119.51397
PM7_Electronic_Energy_ev	-32746.37075
PM7_Dipole_Debye	1.84472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	368.17
PM7_COSMO_Volue_cubic_ang	435.18
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.776
PM7_Global_Hardness_ev	4.388
PM7_Global_Softness_ev	0.22789425706472197
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.097
PM7_Electrophilicity_ev	2.5709320875113946
OPENEYE_Name	4-(4-chlorophenyl)-1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperidin-4-ol
SMILES	c1cc(ccc1C2(CCN(CC2)C(C)C(c3ccc(cc3)O)O)O)Cl
Canonical_SMILES	Oc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)c1ccc(cc1)Cl)C)O
InChI	1/C20H24ClNO3/c1-14(19(24)15-2-8-18(23)9-3-15)22-12-10-20(25,11-13-22)16-4-6-17(21)7-5-16/h2-9,14,19,23-25H,10-13H2,1H3
InChI_3D	1S/C20H24ClNO3/c1-14(19(24)15-2-8-18(23)9-3-15)22-12-10-20(25,11-13-22)16-4-6-17(21)7-5-16/h2-9,14,19,23-25H,10-13H2,1H3/t14-,19+/m0/s1
AuxInfo	1/0/N:18,3,4,1,2,7,8,5,6,13,14,15,16,20,10,9,12,11,19,17,25,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;;s10;s18s19;s15s16s20;s11;s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;s24;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2,3.7604,0;4.0104,3.7604,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;5.0104,3.7604,0;-1.1236,-1.3417,0;1,4.7604,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-1.6161,-1.2553,0;.567,5.0104,0;
Duplicates	CHEMBL107075_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107075_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107075_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107075_p0.sdf