CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110652_p7 (11519)

Formula C₁₇H₂₄N₃O₂

MW 302.4

InChIKey QGFDTUQWKWWPBL-DWKBWYGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.5011

PSA 45.06

MR 97.6417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.25174

PM7_Total_Energy_ev -3554.65421

PM7_Electronic_Energy_ev -29016.32156

PM7_Dipole_Debye 10.12222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.993

PM7_LUMO_Energy_ev -3.591

PM7_COSMO_Area_square_ang 320.41

PM7_COSMO_Volue_cubic_ang 378.18

PM7_Electron_Affinity_ev 3.591

PM7_Ionization_Energy_ev 10.993

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -7.292

PM7_Electronigativity_ev 7.292

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 7.183634693326128

OPENEYE_Name 3-acetonyl-8-methyl-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-4-one

SMILES c1ccc(cc1)N2CN(C(=O)C23CC[NH+](CC3)C)CC(=O)C

Canonical_SMILES C[N@@H+]1CC[C@]2(CC1)N(CN(C2=O)CC(=O)C)c1ccccc1

InChI 1/C17H23N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h3-7H,8-13H2,1-2H3/p+1/fC17H24N3O2/h18H/q+1

InChI_3D 1S/C17H23N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h3-7H,8-13H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,5,9,10,11,12,17,13,8,6,7,14,20,19,18,22,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;s7s9s10;s8;;s8;s6s13s14;s7s13s17;s11s12s16;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;2.7242,3.2303,0;1.0768,2.6859,0;2.0598,2.476,0;2.617,-.8182,0;5.1989,-1.6691,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;5.0993,-2.6641,0;-.7644,-.6447,0;4.3869,-1.0853,0;2.6088,.8144,0;3.575,-.5016,0;;2.3128,-1.7708,0;6.1104,-1.2578,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;3.214,3.1302,0;.743,2.3137,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;-1.0868,-.2625,0;-1.1466,-.9671,0;-.4421,-1.0269,0;4.0951,-1.4913,0;4.6788,-.6794,0;-.3831,.3213,0;

Duplicates CHEMBL110652_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110652_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110652_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110652_p7.sdf

Formula	C₁₇H₂₄N₃O₂
MW	302.4
InChIKey	QGFDTUQWKWWPBL-DWKBWYGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.5011
PSA	45.06
MR	97.6417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.25174
PM7_Total_Energy_ev	-3554.65421
PM7_Electronic_Energy_ev	-29016.32156
PM7_Dipole_Debye	10.12222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.993
PM7_LUMO_Energy_ev	-3.591
PM7_COSMO_Area_square_ang	320.41
PM7_COSMO_Volue_cubic_ang	378.18
PM7_Electron_Affinity_ev	3.591
PM7_Ionization_Energy_ev	10.993
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-7.292
PM7_Electronigativity_ev	7.292
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	7.183634693326128
OPENEYE_Name	3-acetonyl-8-methyl-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)N2CN(C(=O)C23CC[NH+](CC3)C)CC(=O)C
Canonical_SMILES	C[N@@H+]1CC[C@]2(CC1)N(CN(C2=O)CC(=O)C)c1ccccc1
InChI	1/C17H23N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h3-7H,8-13H2,1-2H3/p+1/fC17H24N3O2/h18H/q+1
InChI_3D	1S/C17H23N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h3-7H,8-13H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,5,9,10,11,12,17,13,8,6,7,14,20,19,18,22,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;s7s9s10;s8;;s8;s6s13s14;s7s13s17;s11s12s16;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;2.7242,3.2303,0;1.0768,2.6859,0;2.0598,2.476,0;2.617,-.8182,0;5.1989,-1.6691,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;5.0993,-2.6641,0;-.7644,-.6447,0;4.3869,-1.0853,0;2.6088,.8144,0;3.575,-.5016,0;;2.3128,-1.7708,0;6.1104,-1.2578,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;3.214,3.1302,0;.743,2.3137,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;-1.0868,-.2625,0;-1.1466,-.9671,0;-.4421,-1.0269,0;4.0951,-1.4913,0;4.6788,-.6794,0;-.3831,.3213,0;
Duplicates	CHEMBL110652_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110652_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110652_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110652_p7.sdf