CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100052_p0 (55)

Formula C₂₅H₂₅NO

MW 355.48

InChIKey LXIPAAJKLDMQAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.8414

PSA 20.31

MR 114.761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.83378

PM7_Total_Energy_ev -3889.10173

PM7_Electronic_Energy_ev -32691.79577

PM7_Dipole_Debye 2.65807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 383.87

PM7_COSMO_Volue_cubic_ang 448.65

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.664305076142132

OPENEYE_Name 1'-[2-(1-naphthyl)ethyl]spiro[indane-2,4'-piperidine]-1-one

SMILES c1ccc2c(c1)cccc2CCN3CCC4(C(=O)c5ccccc5C4)CC3

Canonical_SMILES O=C1c2ccccc2CC21CCN(CC2)CCc1cccc2c1cccc2

InChI 1/C25H25NO/c27-24-23-11-4-2-7-21(23)18-25(24)13-16-26(17-14-25)15-12-20-9-5-8-19-6-1-3-10-22(19)20/h1-11H,12-18H2

InChI_3D 1S/C25H25NO/c27-24-23-11-4-2-7-21(23)18-25(24)13-16-26(17-14-25)15-12-20-9-5-8-19-6-1-3-10-22(19)20/h1-11H,12-18H2

AuxInfo 1/0/N:1,4,2,3,5,6,10,8,11,7,9,24,19,20,25,21,22,18,12,16,15,13,14,17,23,26,27/E:(13,14)(16,17)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;s15;;;s19;s20;s17s18s19s20;s16;s24;s21s22s25;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:4.4934,-2.626,0;3.4877,-2.6187,0;-5.309,-.471,0;-5.3039,.5392,0;4.5165,.8487,0;4.9975,-1.7618,0;2.9862,-1.7471,0;5.0112,-.0259,0;-4.4414,-.9778,0;-4.4312,1.0428,0;3.5108,.8547,0;4.506,-.889,0;3.5003,-.8829,0;-3.5649,-.4846,0;-3.5581,.5304,0;3,-.0139,0;-2.6016,-.8047,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;2,-.0092,0;1,-.0046,0;;-2.2969,-1.7571,0;4.7408,-3.0605,0;3.2358,-3.0506,0;-5.7433,-.7188,0;-5.7363,.7903,0;4.7697,1.2799,0;5.4975,-1.7656,0;2.4862,-1.7435,0;5.5112,-.0296,0;-4.4454,-1.4778,0;-4.4294,1.5428,0;3.2639,1.2895,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;1.9977,-.5092,0;2.0023,.4908,0;.9977,-.5046,0;1.0023,.4954,0;

Duplicates CHEMBL100052_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p0.sdf

Formula	C₂₅H₂₅NO
MW	355.48
InChIKey	LXIPAAJKLDMQAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.8414
PSA	20.31
MR	114.761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.83378
PM7_Total_Energy_ev	-3889.10173
PM7_Electronic_Energy_ev	-32691.79577
PM7_Dipole_Debye	2.65807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	383.87
PM7_COSMO_Volue_cubic_ang	448.65
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.664305076142132
OPENEYE_Name	1'-[2-(1-naphthyl)ethyl]spiro[indane-2,4'-piperidine]-1-one
SMILES	c1ccc2c(c1)cccc2CCN3CCC4(C(=O)c5ccccc5C4)CC3
Canonical_SMILES	O=C1c2ccccc2CC21CCN(CC2)CCc1cccc2c1cccc2
InChI	1/C25H25NO/c27-24-23-11-4-2-7-21(23)18-25(24)13-16-26(17-14-25)15-12-20-9-5-8-19-6-1-3-10-22(19)20/h1-11H,12-18H2
InChI_3D	1S/C25H25NO/c27-24-23-11-4-2-7-21(23)18-25(24)13-16-26(17-14-25)15-12-20-9-5-8-19-6-1-3-10-22(19)20/h1-11H,12-18H2
AuxInfo	1/0/N:1,4,2,3,5,6,10,8,11,7,9,24,19,20,25,21,22,18,12,16,15,13,14,17,23,26,27/E:(13,14)(16,17)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;s15;;;s19;s20;s17s18s19s20;s16;s24;s21s22s25;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:4.4934,-2.626,0;3.4877,-2.6187,0;-5.309,-.471,0;-5.3039,.5392,0;4.5165,.8487,0;4.9975,-1.7618,0;2.9862,-1.7471,0;5.0112,-.0259,0;-4.4414,-.9778,0;-4.4312,1.0428,0;3.5108,.8547,0;4.506,-.889,0;3.5003,-.8829,0;-3.5649,-.4846,0;-3.5581,.5304,0;3,-.0139,0;-2.6016,-.8047,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;2,-.0092,0;1,-.0046,0;;-2.2969,-1.7571,0;4.7408,-3.0605,0;3.2358,-3.0506,0;-5.7433,-.7188,0;-5.7363,.7903,0;4.7697,1.2799,0;5.4975,-1.7656,0;2.4862,-1.7435,0;5.5112,-.0296,0;-4.4454,-1.4778,0;-4.4294,1.5428,0;3.2639,1.2895,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;1.9977,-.5092,0;2.0023,.4908,0;.9977,-.5046,0;1.0023,.4954,0;
Duplicates	CHEMBL100052_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100052_p0.sdf