CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105428_s0_p0 (5633)

Formula C₂₄H₃₅NO₂

MW 369.55

InChIKey CEEASASZLXBVMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 10

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 1

XLogP3 0

XLogP 5.44

logP 4.5375

PSA 40.54

MR 113.316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.63292

PM7_Total_Energy_ev -4196.37431

PM7_Electronic_Energy_ev -37673.34761

PM7_Dipole_Debye 4.14423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 434.94

PM7_COSMO_Volue_cubic_ang 515.49

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.404

PM7_Electronigativity_ev 4.404

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.224732278045423

OPENEYE_Name (1~{R})-1-cyclohexyl-7-[ethyl(isopropyl)amino]-1-hydroxy-1-phenyl-hept-5-yn-2-one

SMILES C(#CCN(CC)C(C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O

Canonical_SMILES CCN(C(C)C)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O

InChI 1/C24H35NO2/c1-4-25(20(2)3)19-13-7-12-18-23(26)24(27,21-14-8-5-9-15-21)22-16-10-6-11-17-22/h5,8-9,14-15,20,22,27H,4,6,10-12,16-19H2,1-3H3

InChI_3D 1S/C24H35NO2/c1-4-25(20(2)3)19-13-7-12-18-23(26)24(27,21-14-8-5-9-15-21)22-16-10-6-11-17-22/h5,8-9,14-15,20,22,27H,4,6,10-12,16-19H2,1-3H3/t24-/m0/s1

AuxInfo 1/0/N:16,17,18,22,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,23,8,15,9,24,25,26,27/E:(2,3)(8,9)(10,11)(14,15)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;s1;s2;s9s19;s16;s17s18;s8s9s15;s20s22s23;d9;s24;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-3,10.6886,0;-6,8.9566,0;-5,7.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-3.5,9.8226,0;-5,8.9566,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-2.567,10.4386,0;-3.433,10.9386,0;-2.75,11.1216,0;-6,9.4566,0;-6,8.4566,0;-6.5,8.9566,0;-5.5,7.9566,0;-4.5,7.9566,0;-5,7.4566,0;-2.433,5.2425,0;-1.567,5.7425,0;-3.067,8.3405,0;-3.933,7.8405,0;-1.933,4.3764,0;-1.067,4.8764,0;-3.933,10.0726,0;-3.067,9.5726,0;-5,9.4566,0;1.25,3.3274,0;

Duplicates CHEMBL105428_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p0.sdf

Formula	C₂₄H₃₅NO₂
MW	369.55
InChIKey	CEEASASZLXBVMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	10
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	1
XLogP3	0
XLogP	5.44
logP	4.5375
PSA	40.54
MR	113.316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.63292
PM7_Total_Energy_ev	-4196.37431
PM7_Electronic_Energy_ev	-37673.34761
PM7_Dipole_Debye	4.14423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	434.94
PM7_COSMO_Volue_cubic_ang	515.49
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.404
PM7_Electronigativity_ev	4.404
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.224732278045423
OPENEYE_Name	(1~{R})-1-cyclohexyl-7-[ethyl(isopropyl)amino]-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(CC)C(C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CCN(C(C)C)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O
InChI	1/C24H35NO2/c1-4-25(20(2)3)19-13-7-12-18-23(26)24(27,21-14-8-5-9-15-21)22-16-10-6-11-17-22/h5,8-9,14-15,20,22,27H,4,6,10-12,16-19H2,1-3H3
InChI_3D	1S/C24H35NO2/c1-4-25(20(2)3)19-13-7-12-18-23(26)24(27,21-14-8-5-9-15-21)22-16-10-6-11-17-22/h5,8-9,14-15,20,22,27H,4,6,10-12,16-19H2,1-3H3/t24-/m0/s1
AuxInfo	1/0/N:16,17,18,22,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,23,8,15,9,24,25,26,27/E:(2,3)(8,9)(10,11)(14,15)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;s1;s2;s9s19;s16;s17s18;s8s9s15;s20s22s23;d9;s24;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-3,10.6886,0;-6,8.9566,0;-5,7.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-3.5,9.8226,0;-5,8.9566,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-2.567,10.4386,0;-3.433,10.9386,0;-2.75,11.1216,0;-6,9.4566,0;-6,8.4566,0;-6.5,8.9566,0;-5.5,7.9566,0;-4.5,7.9566,0;-5,7.4566,0;-2.433,5.2425,0;-1.567,5.7425,0;-3.067,8.3405,0;-3.933,7.8405,0;-1.933,4.3764,0;-1.067,4.8764,0;-3.933,10.0726,0;-3.067,9.5726,0;-5,9.4566,0;1.25,3.3274,0;
Duplicates	CHEMBL105428_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p0.sdf