CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101869_p7 (2010)

Formula C₂₅H₂₆NO₂

MW 372.49

InChIKey CIBARXUQAXSAER-WPXNYXCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 5.0344

PSA 30.74

MR 117.547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.46039

PM7_Total_Energy_ev -4191.83239

PM7_Electronic_Energy_ev -35901.61754

PM7_Dipole_Debye 3.11707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.241

PM7_LUMO_Energy_ev -3.642

PM7_COSMO_Area_square_ang 394.38

PM7_COSMO_Volue_cubic_ang 465.84

PM7_Electron_Affinity_ev 3.642

PM7_Ionization_Energy_ev 11.241

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -7.4415

PM7_Electronigativity_ev 7.4415

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 7.287264409790762

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

SMILES c1ccc2c(c1)cccc2CC[NH+]3CCC4(CC(=O)c5ccccc5O4)CC3

Canonical_SMILES O=C1C[C@@]2(CC[N@H+](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/p+1/fC25H26NO2/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;0,1.0057,0;5.4503,10.04,0;4.4651,10.211,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.7949,9.1012,0;3.4735,1.0079,0;3.8243,9.4432,0;1.7371,0,0;1.7358,1.0057,0;5.1541,8.3334,0;2.6012,1.5124,0;4.1689,8.5044,0;5.4987,7.3946,0;4.8579,6.6269,0;2.8874,6.9689,0;4.2172,5.8591,0;2.2467,6.2012,0;3.5764,5.0914,0;3.8727,6.7979,0;2.5985,2.5124,0;2.5959,3.5124,0;2.5912,5.2624,0;6.4839,7.2236,0;3.5281,7.7367,0;-.4327,-.2506,0;-.4337,1.2544,0;5.7707,10.4238,0;4.2928,10.6804,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.2875,9.0157,0;3.9064,1.258,0;3.3317,9.5287,0;5.2916,6.378,0;4.6882,6.1566,0;2.4537,7.2178,0;3.0571,7.4392,0;4.6495,6.1103,0;4.5396,5.477,0;1.8143,5.95,0;1.9242,6.5833,0;4.0101,4.8425,0;3.4067,4.6211,0;2.0985,2.5111,0;3.0985,2.5137,0;2.0959,3.5111,0;3.0959,3.5137,0;2.099,5.1742,0;

Duplicates CHEMBL101869_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p7.sdf

Formula	C₂₅H₂₆NO₂
MW	372.49
InChIKey	CIBARXUQAXSAER-WPXNYXCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	5.0344
PSA	30.74
MR	117.547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.46039
PM7_Total_Energy_ev	-4191.83239
PM7_Electronic_Energy_ev	-35901.61754
PM7_Dipole_Debye	3.11707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.241
PM7_LUMO_Energy_ev	-3.642
PM7_COSMO_Area_square_ang	394.38
PM7_COSMO_Volue_cubic_ang	465.84
PM7_Electron_Affinity_ev	3.642
PM7_Ionization_Energy_ev	11.241
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-7.4415
PM7_Electronigativity_ev	7.4415
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	7.287264409790762
OPENEYE_Name	1'-[2-(1-naphthyl)ethyl]spiro[chromane-2,4'-piperidin-1-ium]-4-one
SMILES	c1ccc2c(c1)cccc2CC[NH+]3CCC4(CC(=O)c5ccccc5O4)CC3
Canonical_SMILES	O=C1C[C@@]2(CC[N@H+](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/p+1/fC25H26NO2/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;0,1.0057,0;5.4503,10.04,0;4.4651,10.211,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.7949,9.1012,0;3.4735,1.0079,0;3.8243,9.4432,0;1.7371,0,0;1.7358,1.0057,0;5.1541,8.3334,0;2.6012,1.5124,0;4.1689,8.5044,0;5.4987,7.3946,0;4.8579,6.6269,0;2.8874,6.9689,0;4.2172,5.8591,0;2.2467,6.2012,0;3.5764,5.0914,0;3.8727,6.7979,0;2.5985,2.5124,0;2.5959,3.5124,0;2.5912,5.2624,0;6.4839,7.2236,0;3.5281,7.7367,0;-.4327,-.2506,0;-.4337,1.2544,0;5.7707,10.4238,0;4.2928,10.6804,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.2875,9.0157,0;3.9064,1.258,0;3.3317,9.5287,0;5.2916,6.378,0;4.6882,6.1566,0;2.4537,7.2178,0;3.0571,7.4392,0;4.6495,6.1103,0;4.5396,5.477,0;1.8143,5.95,0;1.9242,6.5833,0;4.0101,4.8425,0;3.4067,4.6211,0;2.0985,2.5111,0;3.0985,2.5137,0;2.0959,3.5111,0;3.0959,3.5137,0;2.099,5.1742,0;
Duplicates	CHEMBL101869_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101869_p7.sdf