CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188101_p0 (2530042)

Formula C₁₇H₂₃NO

MW 257.37

InChIKey BQOQXOCYHFEEOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.3414

PSA 21.26

MR 81.8937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.49617

PM7_Total_Energy_ev -2880.79891

PM7_Electronic_Energy_ev -22763.49326

PM7_Dipole_Debye 0.66528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev 0.506

PM7_COSMO_Area_square_ang 281.32

PM7_COSMO_Volue_cubic_ang 328.08

PM7_Electron_Affinity_ev -0.506

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 1.786519404880203

OPENEYE_Name spiro[3,4,7,8,9,10-hexahydrobenzo[h]chromene-2,4'-piperidine]

SMILES c1cc2c(c3c1CCCC3)OC4(CC2)CCNCC4

Canonical_SMILES N1CCC2(CC1)CCc1c(O2)c2CCCCc2cc1

InChI 1/C17H23NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h5-6,18H,1-4,7-12H2

InChI_3D 1S/C17H23NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h5-6,18H,1-4,7-12H2

AuxInfo 1/0/N:10,12,7,9,1,2,8,11,13,14,15,16,3,4,5,6,17,18,19/E:(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s7;s8;s9s10;;;s13;s14;s11s13s14;s15s16;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5,.866,0;-.5,-2.5981,0;2.5,-.866,0;2.5,.866,0;0,-3.4641,0;3,0,0;.5,-4.3301,0;2,-3.4641,0;1,-5.1962,0;2.5,-4.3301,0;1,-3.4641,0;2,-5.1962,0;1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;-.883,-2.9195,0;-.883,-2.2767,0;2.9698,-1.037,0;2.4132,-1.3584,0;2.4132,1.3584,0;2.9698,1.037,0;.0868,-3.9565,0;-.4698,-3.6351,0;3.383,.3214,0;3.383,-.3214,0;.117,-4.6515,0;.117,-4.0087,0;1.9132,-2.9717,0;2.4698,-3.2931,0;1.0868,-5.6886,0;.5302,-5.3672,0;2.883,-4.0087,0;2.883,-4.6515,0;2.25,-5.6292,0;

Duplicates CHEMBL5188101_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p0.sdf

Formula	C₁₇H₂₃NO
MW	257.37
InChIKey	BQOQXOCYHFEEOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.3414
PSA	21.26
MR	81.8937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.49617
PM7_Total_Energy_ev	-2880.79891
PM7_Electronic_Energy_ev	-22763.49326
PM7_Dipole_Debye	0.66528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	0.506
PM7_COSMO_Area_square_ang	281.32
PM7_COSMO_Volue_cubic_ang	328.08
PM7_Electron_Affinity_ev	-0.506
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	1.786519404880203
OPENEYE_Name	spiro[3,4,7,8,9,10-hexahydrobenzo[h]chromene-2,4'-piperidine]
SMILES	c1cc2c(c3c1CCCC3)OC4(CC2)CCNCC4
Canonical_SMILES	N1CCC2(CC1)CCc1c(O2)c2CCCCc2cc1
InChI	1/C17H23NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h5-6,18H,1-4,7-12H2
InChI_3D	1S/C17H23NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h5-6,18H,1-4,7-12H2
AuxInfo	1/0/N:10,12,7,9,1,2,8,11,13,14,15,16,3,4,5,6,17,18,19/E:(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s7;s8;s9s10;;;s13;s14;s11s13s14;s15s16;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5,.866,0;-.5,-2.5981,0;2.5,-.866,0;2.5,.866,0;0,-3.4641,0;3,0,0;.5,-4.3301,0;2,-3.4641,0;1,-5.1962,0;2.5,-4.3301,0;1,-3.4641,0;2,-5.1962,0;1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;-.883,-2.9195,0;-.883,-2.2767,0;2.9698,-1.037,0;2.4132,-1.3584,0;2.4132,1.3584,0;2.9698,1.037,0;.0868,-3.9565,0;-.4698,-3.6351,0;3.383,.3214,0;3.383,-.3214,0;.117,-4.6515,0;.117,-4.0087,0;1.9132,-2.9717,0;2.4698,-3.2931,0;1.0868,-5.6886,0;.5302,-5.3672,0;2.883,-4.0087,0;2.883,-4.6515,0;2.25,-5.6292,0;
Duplicates	CHEMBL5188101_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p0.sdf