CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191913_p7 (2534257)

Formula C₁₈H₂₇N₂O

MW 287.42

InChIKey GFOHORSWRSPJHR-AHMABZTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

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 2.94

logP 2.9995

PSA 24.75

MR 94.5817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.33539

PM7_Total_Energy_ev -3237.62496

PM7_Electronic_Energy_ev -26947.75002

PM7_Dipole_Debye 12.58146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.847

PM7_LUMO_Energy_ev -3.333

PM7_COSMO_Area_square_ang 316.82

PM7_COSMO_Volue_cubic_ang 384.98

PM7_Electron_Affinity_ev 3.333

PM7_Ionization_Energy_ev 11.847

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -7.59

PM7_Electronigativity_ev 7.59

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 6.7662790697674415

OPENEYE_Name 2-benzyl-8-isopropyl-2-aza-8-azoniaspiro[4.5]decan-1-one

SMILES c1ccc(cc1)CN2C(=O)C3(CC2)CC[NH+](CC3)C(C)C

Canonical_SMILES O=C1N(CC[C@@]21CC[N@@H+](CC2)C(C)C)Cc1ccccc1

InChI 1/C18H26N2O/c1-15(2)19-11-8-18(9-12-19)10-13-20(17(18)21)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3/p+1/fC18H27N2O/h19H/q+1

InChI_3D 1S/C18H26N2O/c1-15(2)19-11-8-18(9-12-19)10-13-20(17(18)21)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,5,9,10,8,12,13,11,17,18,6,7,14,20,19,21/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;s7s8s9s10;;;s6;s15s16;s7s11s17;s12s13s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;5.1047,-2.6698,0;6.1175,-1.2611,0;5.1989,-1.6691,0;2.617,-.8182,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;-2.1021,-1.773,0;-1.9825,-.3639,0;4.3869,-1.0853,0;-1.3377,-1.1283,0;3.575,-.5016,0;;2.3128,-1.7708,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;4.6496,-2.8768,0;6.1687,-.7637,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-2.4245,-1.3908,0;-2.4843,-2.0954,0;-1.7798,-2.1552,0;-1.6002,-.0415,0;-2.3048,.0184,0;-2.3647,-.6862,0;4.0951,-1.4913,0;4.6788,-.6794,0;-1.0154,-1.5105,0;-.3831,.3213,0;

Duplicates CHEMBL5191913_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p7.sdf

Formula	C₁₈H₂₇N₂O
MW	287.42
InChIKey	GFOHORSWRSPJHR-AHMABZTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
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	2.94
logP	2.9995
PSA	24.75
MR	94.5817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.33539
PM7_Total_Energy_ev	-3237.62496
PM7_Electronic_Energy_ev	-26947.75002
PM7_Dipole_Debye	12.58146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.847
PM7_LUMO_Energy_ev	-3.333
PM7_COSMO_Area_square_ang	316.82
PM7_COSMO_Volue_cubic_ang	384.98
PM7_Electron_Affinity_ev	3.333
PM7_Ionization_Energy_ev	11.847
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-7.59
PM7_Electronigativity_ev	7.59
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	6.7662790697674415
OPENEYE_Name	2-benzyl-8-isopropyl-2-aza-8-azoniaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)CN2C(=O)C3(CC2)CC[NH+](CC3)C(C)C
Canonical_SMILES	O=C1N(CC[C@@]21CC[N@@H+](CC2)C(C)C)Cc1ccccc1
InChI	1/C18H26N2O/c1-15(2)19-11-8-18(9-12-19)10-13-20(17(18)21)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3/p+1/fC18H27N2O/h19H/q+1
InChI_3D	1S/C18H26N2O/c1-15(2)19-11-8-18(9-12-19)10-13-20(17(18)21)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,5,9,10,8,12,13,11,17,18,6,7,14,20,19,21/E:(1,2)(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;s7s8s9s10;;;s6;s15s16;s7s11s17;s12s13s18;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;5.1047,-2.6698,0;6.1175,-1.2611,0;5.1989,-1.6691,0;2.617,-.8182,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;-2.1021,-1.773,0;-1.9825,-.3639,0;4.3869,-1.0853,0;-1.3377,-1.1283,0;3.575,-.5016,0;;2.3128,-1.7708,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;4.6496,-2.8768,0;6.1687,-.7637,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-2.4245,-1.3908,0;-2.4843,-2.0954,0;-1.7798,-2.1552,0;-1.6002,-.0415,0;-2.3048,.0184,0;-2.3647,-.6862,0;4.0951,-1.4913,0;4.6788,-.6794,0;-1.0154,-1.5105,0;-.3831,.3213,0;
Duplicates	CHEMBL5191913_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191913_p7.sdf