CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106715_s0_p0 (7111)

Formula C₂₅H₃₃NO₂

MW 379.54

InChIKey XXUCTEDVYOPNNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

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 4.68

logP 4.0049

PSA 40.54

MR 113.635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.88535

PM7_Total_Energy_ev -4292.00754

PM7_Electronic_Energy_ev -41755.7041

PM7_Dipole_Debye 1.2593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 379.07

PM7_COSMO_Volue_cubic_ang 496.86

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.225874567673507

OPENEYE_Name (1~{S})-1-(1-adamantyl)-7-(dimethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one

SMILES C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C23CC4CC(C2)CC(C4)C3)O

Canonical_SMILES CN(CC#CCCC(=O)[C@]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(c1ccccc1)O)C

InChI 1/C25H33NO2/c1-26(2)12-8-4-7-11-23(27)25(28,22-9-5-3-6-10-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h3,5-6,9-10,19-21,28H,7,11-18H2,1-2H3

InChI_3D 1S/C25H33NO2/c1-26(2)12-8-4-7-11-23(27)25(28,22-9-5-3-6-10-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h3,5-6,9-10,19-21,28H,7,11-18H2,1-2H3/t19-,20+,21-,24-,25-/m0/s1

AuxInfo 1/0/N:20,21,3,1,4,5,22,2,6,7,24,23,10,11,12,13,14,15,16,17,18,8,9,19,25,26,27,28/E:(1,2)(5,6)(9,10)(13,14,15)(16,17,18)(19,20,21)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;;s1;s2;s9s22;s8s9s19;s20s21s23;d9;s25;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:4.7372,5.1993,0;5.5899,4.677,0;1.9379,7.8013,0;2.7922,7.2814,0;1.0577,7.3266,0;2.766,6.2766,0;1.0316,6.3217,0;1.8856,5.7916,0;2.8398,4.0162,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;7.2694,2.6326,0;8.1741,4.1096,0;3.8845,5.7217,0;6.4427,4.1546,0;3.3621,4.8689,0;1.8401,4.0422,0;7.2954,3.6323,0;3.3171,3.1375,0;.8404,4.0682,0;1.9509,8.3012,0;3.2312,7.5207,0;.6318,7.5884,0;3.1932,6.0167,0;.5915,6.0843,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;6.7696,2.6456,0;7.7692,2.6196,0;7.2564,2.1328,0;8.4128,3.6702,0;7.9355,4.5489,0;8.6135,4.3482,0;3.4581,5.9828,0;4.1456,6.148,0;6.1815,3.7282,0;6.7038,4.581,0;3.7885,4.6078,0;2.9358,5.1301,0;.6018,4.5076,0;

Duplicates CHEMBL106715_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p0.sdf

Formula	C₂₅H₃₃NO₂
MW	379.54
InChIKey	XXUCTEDVYOPNNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
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	4.68
logP	4.0049
PSA	40.54
MR	113.635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.88535
PM7_Total_Energy_ev	-4292.00754
PM7_Electronic_Energy_ev	-41755.7041
PM7_Dipole_Debye	1.2593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	379.07
PM7_COSMO_Volue_cubic_ang	496.86
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.225874567673507
OPENEYE_Name	(1~{S})-1-(1-adamantyl)-7-(dimethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C23CC4CC(C2)CC(C4)C3)O
Canonical_SMILES	CN(CC#CCCC(=O)[C@]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(c1ccccc1)O)C
InChI	1/C25H33NO2/c1-26(2)12-8-4-7-11-23(27)25(28,22-9-5-3-6-10-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h3,5-6,9-10,19-21,28H,7,11-18H2,1-2H3
InChI_3D	1S/C25H33NO2/c1-26(2)12-8-4-7-11-23(27)25(28,22-9-5-3-6-10-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h3,5-6,9-10,19-21,28H,7,11-18H2,1-2H3/t19-,20+,21-,24-,25-/m0/s1
AuxInfo	1/0/N:20,21,3,1,4,5,22,2,6,7,24,23,10,11,12,13,14,15,16,17,18,8,9,19,25,26,27,28/E:(1,2)(5,6)(9,10)(13,14,15)(16,17,18)(19,20,21)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;;s1;s2;s9s22;s8s9s19;s20s21s23;d9;s25;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:4.7372,5.1993,0;5.5899,4.677,0;1.9379,7.8013,0;2.7922,7.2814,0;1.0577,7.3266,0;2.766,6.2766,0;1.0316,6.3217,0;1.8856,5.7916,0;2.8398,4.0162,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;7.2694,2.6326,0;8.1741,4.1096,0;3.8845,5.7217,0;6.4427,4.1546,0;3.3621,4.8689,0;1.8401,4.0422,0;7.2954,3.6323,0;3.3171,3.1375,0;.8404,4.0682,0;1.9509,8.3012,0;3.2312,7.5207,0;.6318,7.5884,0;3.1932,6.0167,0;.5915,6.0843,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;6.7696,2.6456,0;7.7692,2.6196,0;7.2564,2.1328,0;8.4128,3.6702,0;7.9355,4.5489,0;8.6135,4.3482,0;3.4581,5.9828,0;4.1456,6.148,0;6.1815,3.7282,0;6.7038,4.581,0;3.7885,4.6078,0;2.9358,5.1301,0;.6018,4.5076,0;
Duplicates	CHEMBL106715_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p0.sdf