CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193281_p0 (2535763)

Formula C₁₇H₂₈N₂O

MW 276.42

InChIKey UEIZGOKDUONESA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 3.05

logP 2.6718

PSA 23.55

MR 89.237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.83508

PM7_Total_Energy_ev -3133.54765

PM7_Electronic_Energy_ev -25832.61694

PM7_Dipole_Debye 4.94358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev 1.575

PM7_COSMO_Area_square_ang 314.21

PM7_COSMO_Volue_cubic_ang 372.38

PM7_Electron_Affinity_ev -1.575

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 10.068

PM7_Global_Hardness_ev 5.034

PM7_Global_Softness_ev 0.1986491855383393

PM7_Chemical_Potential_ev -3.459

PM7_Electronigativity_ev 3.459

PM7_Back_Donation_Energy_ev -1.2585

PM7_Electrophilicity_ev 1.1883870679380215

OPENEYE_Name (1~{R},5~{S})-7-cyclohexyl-1-(cyclopropylmethyl)-1,7-diazaspiro[4.4]nonan-6-one

SMILES C1(=O)C2(CCCN2CC3CC3)CCN1C4CCCCC4

Canonical_SMILES O=C1N(CC[C@]21CCCN2CC1CC1)C1CCCCC1

InChI 1/C17H28N2O/c20-16-17(9-4-11-18(17)13-14-7-8-14)10-12-19(16)15-5-2-1-3-6-15/h14-15H,1-13H2

InChI_3D 1S/C17H28N2O/c20-16-17(9-4-11-18(17)13-14-7-8-14)10-12-19(16)15-5-2-1-3-6-15/h14-15H,1-13H2/t17-/m0/s1

AuxInfo 1/0/N:2,3,4,5,8,9,6,7,10,11,12,13,17,14,15,1,16,19,18,20/E:(2,3)(5,6)(7,8)/rA:48cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s6;s3;s4;s5;;s5;s11;s6s7;s8s9;s1s10s11;s14;s1s13s15;s12s16s17;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;/rC:2.1285,-1.3138,0;4.9913,-3.9709,0;4.0283,-3.7009,0;5.7105,-3.2761,0;;1.1226,-5.1144,0;1.9677,-5.6489,0;3.7822,-2.7263,0;5.4644,-2.3015,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.073,0,0;2.0092,-4.6479,0;4.499,-2.0217,0;1.5365,-.5078,0;1.4769,-2.9809,0;3.0781,-1.0001,0;.9445,-1.3138,0;1.8243,-2.2664,0;5.3964,-4.2639,0;4.7739,-4.4211,0;3.9785,-4.1984,0;3.5297,-3.7378,0;6.1669,-3.0718,0;5.9906,-3.6903,0;-.4975,-.0497,0;-.1015,.4896,0;.7861,-5.4843,0;.8166,-4.719,0;2.4562,-5.7559,0;1.7778,-6.1114,0;3.3265,-2.932,0;3.4997,-2.3138,0;5.5171,-1.8043,0;5.9631,-2.2661,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4886,0;-.5021,-.9453,0;3.1745,.4896,0;3.5705,-.0497,0;2.5047,-4.5812,0;4.7177,-1.572,0;1.0006,-3.133,0;1.9532,-2.8288,0;

Duplicates CHEMBL5193281_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p0.sdf

Formula	C₁₇H₂₈N₂O
MW	276.42
InChIKey	UEIZGOKDUONESA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	3.05
logP	2.6718
PSA	23.55
MR	89.237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.83508
PM7_Total_Energy_ev	-3133.54765
PM7_Electronic_Energy_ev	-25832.61694
PM7_Dipole_Debye	4.94358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	1.575
PM7_COSMO_Area_square_ang	314.21
PM7_COSMO_Volue_cubic_ang	372.38
PM7_Electron_Affinity_ev	-1.575
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	10.068
PM7_Global_Hardness_ev	5.034
PM7_Global_Softness_ev	0.1986491855383393
PM7_Chemical_Potential_ev	-3.459
PM7_Electronigativity_ev	3.459
PM7_Back_Donation_Energy_ev	-1.2585
PM7_Electrophilicity_ev	1.1883870679380215
OPENEYE_Name	(1~{R},5~{S})-7-cyclohexyl-1-(cyclopropylmethyl)-1,7-diazaspiro[4.4]nonan-6-one
SMILES	C1(=O)C2(CCCN2CC3CC3)CCN1C4CCCCC4
Canonical_SMILES	O=C1N(CC[C@]21CCCN2CC1CC1)C1CCCCC1
InChI	1/C17H28N2O/c20-16-17(9-4-11-18(17)13-14-7-8-14)10-12-19(16)15-5-2-1-3-6-15/h14-15H,1-13H2
InChI_3D	1S/C17H28N2O/c20-16-17(9-4-11-18(17)13-14-7-8-14)10-12-19(16)15-5-2-1-3-6-15/h14-15H,1-13H2/t17-/m0/s1
AuxInfo	1/0/N:2,3,4,5,8,9,6,7,10,11,12,13,17,14,15,1,16,19,18,20/E:(2,3)(5,6)(7,8)/rA:48cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s6;s3;s4;s5;;s5;s11;s6s7;s8s9;s1s10s11;s14;s1s13s15;s12s16s17;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;/rC:2.1285,-1.3138,0;4.9913,-3.9709,0;4.0283,-3.7009,0;5.7105,-3.2761,0;;1.1226,-5.1144,0;1.9677,-5.6489,0;3.7822,-2.7263,0;5.4644,-2.3015,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.073,0,0;2.0092,-4.6479,0;4.499,-2.0217,0;1.5365,-.5078,0;1.4769,-2.9809,0;3.0781,-1.0001,0;.9445,-1.3138,0;1.8243,-2.2664,0;5.3964,-4.2639,0;4.7739,-4.4211,0;3.9785,-4.1984,0;3.5297,-3.7378,0;6.1669,-3.0718,0;5.9906,-3.6903,0;-.4975,-.0497,0;-.1015,.4896,0;.7861,-5.4843,0;.8166,-4.719,0;2.4562,-5.7559,0;1.7778,-6.1114,0;3.3265,-2.932,0;3.4997,-2.3138,0;5.5171,-1.8043,0;5.9631,-2.2661,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4886,0;-.5021,-.9453,0;3.1745,.4896,0;3.5705,-.0497,0;2.5047,-4.5812,0;4.7177,-1.572,0;1.0006,-3.133,0;1.9532,-2.8288,0;
Duplicates	CHEMBL5193281_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p0.sdf