CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105324 (5524)

Formula C₁₈H₂₅NO₃

MW 303.4

InChIKey SRSRUUQVYGNMII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.7724

PSA 49.77

MR 90.1118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.58489

PM7_Total_Energy_ev -3621.62536

PM7_Electronic_Energy_ev -29523.84816

PM7_Dipole_Debye 4.69884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 321.92

PM7_COSMO_Volue_cubic_ang 380.5

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 9.001

PM7_Global_Hardness_ev 4.5005

PM7_Global_Softness_ev 0.22219753360737696

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.125125

PM7_Electrophilicity_ev 2.2763251027663594

OPENEYE_Name 1-[(3~{S},4~{R})-7-ethyl-3-hydroxy-2,2-dimethyl-chroman-4-yl]piperidin-2-one

SMILES c1cc(cc2c1C(C(C(O2)(C)C)O)N3C(=O)CCCC3)CC

Canonical_SMILES CCc1ccc2c(c1)OC([C@H]([C@@H]2N1CCCCC1=O)O)(C)C

InChI 1/C18H25NO3/c1-4-12-8-9-13-14(11-12)22-18(2,3)17(21)16(13)19-10-6-5-7-15(19)20/h8-9,11,16-17,21H,4-7,10H2,1-3H3

InChI_3D 1S/C18H25NO3/c1-4-12-8-9-13-14(11-12)22-18(2,3)17(21)16(13)19-10-6-5-7-15(19)20/h8-9,11,16-17,21H,4-7,10H2,1-3H3/t16-,17+/m1/s1

AuxInfo 1/0/N:17,15,16,18,9,10,8,2,1,11,3,5,4,6,7,12,13,14,19,20,22,21/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s8;s9;s10;s4;s12;s13;s14;s14;;s5s17;s7s11s12;d7;s6s14;s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;/rC:1.3289,4.8753,0;1.6768,5.8135,0;.0408,6.4204,0;.3442,4.7009,0;1.0328,6.5859,0;-.3017,5.4734,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,3.7604,0;-.9908,3.5848,0;-1.6367,4.3574,0;-3.1518,5.2332,0;-2.7632,3.0182,0;1.7285,8.461,0;1.3806,7.5235,0;0,2.0104,0;-1.735,2.0001,0;-1.2917,5.3057,0;-.6489,2.6451,0;1.6492,4.4914,0;2.1696,5.898,0;-.2793,6.8045,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4923,3.6731,0;-1.4241,3.3352,0;-2.9015,5.6661,0;-3.5847,5.4834,0;-3.402,4.8003,0;-2.3805,2.6964,0;-3.1458,3.3401,0;-3.085,2.6356,0;2.1972,8.2871,0;1.2597,8.635,0;1.9024,8.9298,0;1.8494,7.3496,0;.9119,7.6974,0;-.9703,2.2621,0;

Duplicates CHEMBL105324

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105324.sdf

Formula	C₁₈H₂₅NO₃
MW	303.4
InChIKey	SRSRUUQVYGNMII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.7724
PSA	49.77
MR	90.1118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.58489
PM7_Total_Energy_ev	-3621.62536
PM7_Electronic_Energy_ev	-29523.84816
PM7_Dipole_Debye	4.69884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	321.92
PM7_COSMO_Volue_cubic_ang	380.5
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	9.001
PM7_Global_Hardness_ev	4.5005
PM7_Global_Softness_ev	0.22219753360737696
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.125125
PM7_Electrophilicity_ev	2.2763251027663594
OPENEYE_Name	1-[(3~{S},4~{R})-7-ethyl-3-hydroxy-2,2-dimethyl-chroman-4-yl]piperidin-2-one
SMILES	c1cc(cc2c1C(C(C(O2)(C)C)O)N3C(=O)CCCC3)CC
Canonical_SMILES	CCc1ccc2c(c1)OC([C@H]([C@@H]2N1CCCCC1=O)O)(C)C
InChI	1/C18H25NO3/c1-4-12-8-9-13-14(11-12)22-18(2,3)17(21)16(13)19-10-6-5-7-15(19)20/h8-9,11,16-17,21H,4-7,10H2,1-3H3
InChI_3D	1S/C18H25NO3/c1-4-12-8-9-13-14(11-12)22-18(2,3)17(21)16(13)19-10-6-5-7-15(19)20/h8-9,11,16-17,21H,4-7,10H2,1-3H3/t16-,17+/m1/s1
AuxInfo	1/0/N:17,15,16,18,9,10,8,2,1,11,3,5,4,6,7,12,13,14,19,20,22,21/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s8;s9;s10;s4;s12;s13;s14;s14;;s5s17;s7s11s12;d7;s6s14;s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;/rC:1.3289,4.8753,0;1.6768,5.8135,0;.0408,6.4204,0;.3442,4.7009,0;1.0328,6.5859,0;-.3017,5.4734,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,3.7604,0;-.9908,3.5848,0;-1.6367,4.3574,0;-3.1518,5.2332,0;-2.7632,3.0182,0;1.7285,8.461,0;1.3806,7.5235,0;0,2.0104,0;-1.735,2.0001,0;-1.2917,5.3057,0;-.6489,2.6451,0;1.6492,4.4914,0;2.1696,5.898,0;-.2793,6.8045,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4923,3.6731,0;-1.4241,3.3352,0;-2.9015,5.6661,0;-3.5847,5.4834,0;-3.402,4.8003,0;-2.3805,2.6964,0;-3.1458,3.3401,0;-3.085,2.6356,0;2.1972,8.2871,0;1.2597,8.635,0;1.9024,8.9298,0;1.8494,7.3496,0;.9119,7.6974,0;-.9703,2.2621,0;
Duplicates	CHEMBL105324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105324.sdf