CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101869_p0 (2009)

Formula C₂₅H₂₅NO₂

MW 371.48

InChIKey CIBARXUQAXSAER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.8202

PSA 29.54

MR 116.585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.18297

PM7_Total_Energy_ev -4184.48668

PM7_Electronic_Energy_ev -35393.93783

PM7_Dipole_Debye 3.00379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 392.8

PM7_COSMO_Volue_cubic_ang 460.06

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 2.7811626490738393

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

SMILES c1ccc2c(c1)cccc2CCN3CCC4(CC(=O)c5ccccc5O4)CC3

Canonical_SMILES O=C1CC2(CCN(CC2)CCc2cccc3c2cccc3)Oc2c1cccc2

InChI 1/C25H25NO2/c27-23-18-25(28-24-11-4-3-10-22(23)24)13-16-26(17-14-25)15-12-20-8-5-7-19-6-1-2-9-21(19)20/h1-11H,12-18H2

InChI_3D 1S/C25H25NO2/c27-23-18-25(28-24-11-4-3-10-22(23)24)13-16-26(17-14-25)15-12-20-8-5-7-19-6-1-2-9-21(19)20/h1-11H,12-18H2

AuxInfo 1/0/N:1,2,3,4,5,6,8,10,7,9,11,24,19,20,25,21,22,18,12,15,13,14,17,16,23,26,27,28/E:(13,14)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d9;d10s13;d11s14;s14;s17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;d17;s16s23;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:;0,1.0057,0;1.7125,10.0101,0;.8478,9.5077,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5798,9.5124,0;3.4735,1.0079,0;.8505,8.5077,0;1.7371,0,0;1.7358,1.0057,0;2.5825,8.5124,0;2.6012,1.5124,0;1.7178,8.0101,0;3.4499,8.0147,0;3.4525,7.0147,0;1.7232,6.0101,0;3.4552,6.0147,0;1.7258,5.0101,0;3.4579,5.0147,0;2.5878,6.5124,0;2.5985,2.5124,0;2.5959,3.5124,0;2.5932,4.5124,0;4.3145,8.517,0;1.7205,7.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;1.7111,10.5101,0;.4141,9.7566,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0122,9.7635,0;3.9064,1.258,0;.4181,8.2566,0;3.9447,7.1028,0;3.6248,6.5453,0;1.231,5.9219,0;1.5509,6.4795,0;3.625,6.485,0;3.9478,5.9292,0;1.5561,4.5398,0;1.2332,5.0956,0;3.95,5.1028,0;3.6301,4.5453,0;2.0985,2.5111,0;3.0985,2.5137,0;2.0959,3.5111,0;3.0959,3.5137,0;

Duplicates CHEMBL101869_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p0.sdf

Formula	C₂₅H₂₅NO₂
MW	371.48
InChIKey	CIBARXUQAXSAER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.8202
PSA	29.54
MR	116.585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.18297
PM7_Total_Energy_ev	-4184.48668
PM7_Electronic_Energy_ev	-35393.93783
PM7_Dipole_Debye	3.00379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	392.8
PM7_COSMO_Volue_cubic_ang	460.06
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	2.7811626490738393
OPENEYE_Name	1'-[2-(1-naphthyl)ethyl]spiro[chromane-2,4'-piperidine]-4-one
SMILES	c1ccc2c(c1)cccc2CCN3CCC4(CC(=O)c5ccccc5O4)CC3
Canonical_SMILES	O=C1CC2(CCN(CC2)CCc2cccc3c2cccc3)Oc2c1cccc2
InChI	1/C25H25NO2/c27-23-18-25(28-24-11-4-3-10-22(23)24)13-16-26(17-14-25)15-12-20-8-5-7-19-6-1-2-9-21(19)20/h1-11H,12-18H2
InChI_3D	1S/C25H25NO2/c27-23-18-25(28-24-11-4-3-10-22(23)24)13-16-26(17-14-25)15-12-20-8-5-7-19-6-1-2-9-21(19)20/h1-11H,12-18H2
AuxInfo	1/0/N:1,2,3,4,5,6,8,10,7,9,11,24,19,20,25,21,22,18,12,15,13,14,17,16,23,26,27,28/E:(13,14)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d9;d10s13;d11s14;s14;s17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;d17;s16s23;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:;0,1.0057,0;1.7125,10.0101,0;.8478,9.5077,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5798,9.5124,0;3.4735,1.0079,0;.8505,8.5077,0;1.7371,0,0;1.7358,1.0057,0;2.5825,8.5124,0;2.6012,1.5124,0;1.7178,8.0101,0;3.4499,8.0147,0;3.4525,7.0147,0;1.7232,6.0101,0;3.4552,6.0147,0;1.7258,5.0101,0;3.4579,5.0147,0;2.5878,6.5124,0;2.5985,2.5124,0;2.5959,3.5124,0;2.5932,4.5124,0;4.3145,8.517,0;1.7205,7.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;1.7111,10.5101,0;.4141,9.7566,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0122,9.7635,0;3.9064,1.258,0;.4181,8.2566,0;3.9447,7.1028,0;3.6248,6.5453,0;1.231,5.9219,0;1.5509,6.4795,0;3.625,6.485,0;3.9478,5.9292,0;1.5561,4.5398,0;1.2332,5.0956,0;3.95,5.1028,0;3.6301,4.5453,0;2.0985,2.5111,0;3.0985,2.5137,0;2.0959,3.5111,0;3.0959,3.5137,0;
Duplicates	CHEMBL101869_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p0.sdf