CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193281_p7 (2535764)

Formula C₁₇H₂₉N₂O

MW 277.43

InChIKey UEIZGOKDUONESA-AMHXXDJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 3.05

logP 2.886

PSA 24.75

MR 90.1997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.30549

PM7_Total_Energy_ev -3141.11945

PM7_Electronic_Energy_ev -26174.19924

PM7_Dipole_Debye 8.56234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.568

PM7_LUMO_Energy_ev -3.614

PM7_COSMO_Area_square_ang 318.07

PM7_COSMO_Volue_cubic_ang 377.95

PM7_Electron_Affinity_ev 3.614

PM7_Ionization_Energy_ev 12.568

PM7_Energy_Gap_ev 8.954

PM7_Global_Hardness_ev 4.477

PM7_Global_Softness_ev 0.2233638597274961

PM7_Chemical_Potential_ev -8.091

PM7_Electronigativity_ev 8.091

PM7_Back_Donation_Energy_ev -1.11925

PM7_Electrophilicity_ev 7.311177239222694

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

SMILES C1(=O)C2(CCC[NH+]2CC3CC3)CCN1C4CCCCC4

Canonical_SMILES O=C1N(CC[C@]21CCC[N@@H+]2CC1CC1)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/p+1/fC17H29N2O/h18H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:2.1336,-.3137,0;4.9964,-2.9707,0;4.0335,-2.7008,0;5.7157,-2.276,0;;.3834,5.0655,0;-.513,5.5087,0;3.7873,-1.7262,0;5.4695,-1.3014,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;-.4496,4.5088,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9837,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0716,0;5.9957,-2.6902,0;-.1064,-.4886,0;-.497,.0548,0;.6793,5.4685,0;.729,4.7042,0;-1.01,5.564,0;-.3725,5.9885,0;3.3316,-1.9318,0;3.5049,-1.3136,0;5.5222,-.8041,0;5.9683,-1.2659,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;-.9355,4.3907,0;4.7228,-.5719,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;

Duplicates CHEMBL5193281_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p7.sdf

Formula	C₁₇H₂₉N₂O
MW	277.43
InChIKey	UEIZGOKDUONESA-AMHXXDJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	3.05
logP	2.886
PSA	24.75
MR	90.1997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.30549
PM7_Total_Energy_ev	-3141.11945
PM7_Electronic_Energy_ev	-26174.19924
PM7_Dipole_Debye	8.56234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.568
PM7_LUMO_Energy_ev	-3.614
PM7_COSMO_Area_square_ang	318.07
PM7_COSMO_Volue_cubic_ang	377.95
PM7_Electron_Affinity_ev	3.614
PM7_Ionization_Energy_ev	12.568
PM7_Energy_Gap_ev	8.954
PM7_Global_Hardness_ev	4.477
PM7_Global_Softness_ev	0.2233638597274961
PM7_Chemical_Potential_ev	-8.091
PM7_Electronigativity_ev	8.091
PM7_Back_Donation_Energy_ev	-1.11925
PM7_Electrophilicity_ev	7.311177239222694
OPENEYE_Name	(1~{R},5~{S})-7-cyclohexyl-1-(cyclopropylmethyl)-7-aza-1-azoniaspiro[4.4]nonan-6-one
SMILES	C1(=O)C2(CCC[NH+]2CC3CC3)CCN1C4CCCCC4
Canonical_SMILES	O=C1N(CC[C@]21CCC[N@@H+]2CC1CC1)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/p+1/fC17H29N2O/h18H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:2.1336,-.3137,0;4.9964,-2.9707,0;4.0335,-2.7008,0;5.7157,-2.276,0;;.3834,5.0655,0;-.513,5.5087,0;3.7873,-1.7262,0;5.4695,-1.3014,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;-.4496,4.5088,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9837,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0716,0;5.9957,-2.6902,0;-.1064,-.4886,0;-.497,.0548,0;.6793,5.4685,0;.729,4.7042,0;-1.01,5.564,0;-.3725,5.9885,0;3.3316,-1.9318,0;3.5049,-1.3136,0;5.5222,-.8041,0;5.9683,-1.2659,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;-.9355,4.3907,0;4.7228,-.5719,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;
Duplicates	CHEMBL5193281_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193281_p7.sdf