CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106330_s0_p0 (6655)

Formula C₂₂H₂₉NO₂

MW 339.48

InChIKey VCZVZKXCDQXJCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.2247

PSA 40.54

MR 101.588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.92761

PM7_Total_Energy_ev -3868.64712

PM7_Electronic_Energy_ev -34243.30923

PM7_Dipole_Debye 3.15512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev 0.235

PM7_COSMO_Area_square_ang 355.4

PM7_COSMO_Volue_cubic_ang 453.55

PM7_Electron_Affinity_ev -0.235

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.037591440547099

OPENEYE_Name (1~{S})-7-(dimethylamino)-1-hydroxy-1-[(1~{S},2~{S},4~{R})-norbornan-2-yl]-1-phenyl-hept-5-yn-2-one

SMILES C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C2CC3CCC2C3)O

Canonical_SMILES CN(CC#CCCC(=O)[C@]([C@H]1C[C@H]2C[C@@H]1CC2)(c1ccccc1)O)C

InChI 1/C22H29NO2/c1-23(2)14-8-4-7-11-21(24)22(25,19-9-5-3-6-10-19)20-16-17-12-13-18(20)15-17/h3,5-6,9-10,17-18,20,25H,7,11-16H2,1-2H3

InChI_3D 1S/C22H29NO2/c1-23(2)14-8-4-7-11-21(24)22(25,19-9-5-3-6-10-19)20-16-17-12-13-18(20)15-17/h3,5-6,9-10,17-18,20,25H,7,11-16H2,1-2H3/t17-,18+,20+,22-/m1/s1

AuxInfo 1/0/N:17,18,3,1,4,5,19,2,6,7,21,10,11,20,12,13,14,15,8,16,9,22,23,24,25/E:(1,2)(5,6)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;;;s10s12s13;s11s12;s13s15;;;s1;s2;s9s19;s8s9s16;s17s18s20;d9;s22;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-5.4783,-.7975,0;-6.1226,-.0328,0;-4.1403,4.4127,0;-3.1989,4.0753,0;-4.907,3.7706,0;-3.0224,3.0857,0;-4.7305,2.781,0;-3.7873,2.4335,0;-3.3044,-.2737,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-7.071,2.4371,0;-8.3956,1.3212,0;-4.834,-1.5623,0;-6.7669,.732,0;-4.0692,-.918,0;-3.48,.7107,0;-7.4112,1.4968,0;-2.3641,-.6139,0;-4.4645,.5351,0;-4.2281,4.9049,0;-2.817,4.398,0;-5.3769,3.9414,0;-2.5517,2.917,0;-5.1138,2.46,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;-6.6008,2.2671,0;-7.5412,2.6072,0;-6.9009,2.9073,0;-8.4834,1.8134,0;-8.3078,.829,0;-8.8879,1.2334,0;-5.2164,-1.8845,0;-4.5118,-1.9447,0;-6.3845,1.0542,0;-7.1493,.4099,0;-3.7471,-1.3004,0;-4.3914,-.5356,0;-4.7866,.9175,0;

Duplicates CHEMBL106330_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p0.sdf

Formula	C₂₂H₂₉NO₂
MW	339.48
InChIKey	VCZVZKXCDQXJCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.2247
PSA	40.54
MR	101.588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.92761
PM7_Total_Energy_ev	-3868.64712
PM7_Electronic_Energy_ev	-34243.30923
PM7_Dipole_Debye	3.15512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	0.235
PM7_COSMO_Area_square_ang	355.4
PM7_COSMO_Volue_cubic_ang	453.55
PM7_Electron_Affinity_ev	-0.235
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.037591440547099
OPENEYE_Name	(1~{S})-7-(dimethylamino)-1-hydroxy-1-[(1~{S},2~{S},4~{R})-norbornan-2-yl]-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C2CC3CCC2C3)O
Canonical_SMILES	CN(CC#CCCC(=O)[C@]([C@H]1C[C@H]2C[C@@H]1CC2)(c1ccccc1)O)C
InChI	1/C22H29NO2/c1-23(2)14-8-4-7-11-21(24)22(25,19-9-5-3-6-10-19)20-16-17-12-13-18(20)15-17/h3,5-6,9-10,17-18,20,25H,7,11-16H2,1-2H3
InChI_3D	1S/C22H29NO2/c1-23(2)14-8-4-7-11-21(24)22(25,19-9-5-3-6-10-19)20-16-17-12-13-18(20)15-17/h3,5-6,9-10,17-18,20,25H,7,11-16H2,1-2H3/t17-,18+,20+,22-/m1/s1
AuxInfo	1/0/N:17,18,3,1,4,5,19,2,6,7,21,10,11,20,12,13,14,15,8,16,9,22,23,24,25/E:(1,2)(5,6)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;;;s10s12s13;s11s12;s13s15;;;s1;s2;s9s19;s8s9s16;s17s18s20;d9;s22;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-5.4783,-.7975,0;-6.1226,-.0328,0;-4.1403,4.4127,0;-3.1989,4.0753,0;-4.907,3.7706,0;-3.0224,3.0857,0;-4.7305,2.781,0;-3.7873,2.4335,0;-3.3044,-.2737,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-7.071,2.4371,0;-8.3956,1.3212,0;-4.834,-1.5623,0;-6.7669,.732,0;-4.0692,-.918,0;-3.48,.7107,0;-7.4112,1.4968,0;-2.3641,-.6139,0;-4.4645,.5351,0;-4.2281,4.9049,0;-2.817,4.398,0;-5.3769,3.9414,0;-2.5517,2.917,0;-5.1138,2.46,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;-6.6008,2.2671,0;-7.5412,2.6072,0;-6.9009,2.9073,0;-8.4834,1.8134,0;-8.3078,.829,0;-8.8879,1.2334,0;-5.2164,-1.8845,0;-4.5118,-1.9447,0;-6.3845,1.0542,0;-7.1493,.4099,0;-3.7471,-1.3004,0;-4.3914,-.5356,0;-4.7866,.9175,0;
Duplicates	CHEMBL106330_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p0.sdf