CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190317_p0 (2532517)

Formula C₁₇H₁₇NO

MW 251.33

InChIKey GXYMFANSUVEIGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 39

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 3.37

logP 3.6964

PSA 21.26

MR 82.2857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.85505

PM7_Total_Energy_ev -2798.45601

PM7_Electronic_Energy_ev -20584.33703

PM7_Dipole_Debye 2.18709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.217

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 270.34

PM7_COSMO_Volue_cubic_ang 310.66

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.217

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 2.619038308589608

OPENEYE_Name spiro[benzo[h]chromene-2,4'-piperidine]

SMILES c1ccc2c(c1)ccc3c2OC4(C=C3)CCNCC4

Canonical_SMILES N1CCC2(CC1)C=Cc1c(O2)c2ccccc2cc1

InChI 1/C17H17NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h1-8,18H,9-12H2

InChI_3D 1S/C17H17NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h1-8,18H,9-12H2

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,13,14,15,16,7,9,8,10,17,18,19/E:(9,10)(11,12)/rA:36nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;d11;;;s13;s14;s12s13s14;s15s16;s10s17;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;.5,-4.3301,0;2,-5.1962,0;0,-5.1962,0;1.5,-6.0622,0;1.5,-4.3301,0;.5,-6.0622,0;1,-3.4641,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;3.5,-3.4641,0;2.75,-4.7631,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;.25,-6.4952,0;

Duplicates CHEMBL5190317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p0.sdf

Formula	C₁₇H₁₇NO
MW	251.33
InChIKey	GXYMFANSUVEIGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	39
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	3.37
logP	3.6964
PSA	21.26
MR	82.2857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.85505
PM7_Total_Energy_ev	-2798.45601
PM7_Electronic_Energy_ev	-20584.33703
PM7_Dipole_Debye	2.18709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.217
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	270.34
PM7_COSMO_Volue_cubic_ang	310.66
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.217
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	2.619038308589608
OPENEYE_Name	spiro[benzo[h]chromene-2,4'-piperidine]
SMILES	c1ccc2c(c1)ccc3c2OC4(C=C3)CCNCC4
Canonical_SMILES	N1CCC2(CC1)C=Cc1c(O2)c2ccccc2cc1
InChI	1/C17H17NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h1-8,18H,9-12H2
InChI_3D	1S/C17H17NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h1-8,18H,9-12H2
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,13,14,15,16,7,9,8,10,17,18,19/E:(9,10)(11,12)/rA:36nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;d11;;;s13;s14;s12s13s14;s15s16;s10s17;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;.5,-4.3301,0;2,-5.1962,0;0,-5.1962,0;1.5,-6.0622,0;1.5,-4.3301,0;.5,-6.0622,0;1,-3.4641,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;3.5,-3.4641,0;2.75,-4.7631,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;.25,-6.4952,0;
Duplicates	CHEMBL5190317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p0.sdf