CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109172_p7 (9834)

Formula C₁₈H₃₃N₃O₂

MW 323.48

InChIKey WASRRYHLDQAOKZ-MTSDBOGKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 1.9639

PSA 46.26

MR 105.094

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 258.45768

PM7_Total_Energy_ev -3790.72021

PM7_Electronic_Energy_ev -33675.54959

PM7_Dipole_Debye 11.25832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.712

PM7_LUMO_Energy_ev -7.063

PM7_COSMO_Area_square_ang 354.69

PM7_COSMO_Volue_cubic_ang 427.26

PM7_Electron_Affinity_ev 7.063

PM7_Ionization_Energy_ev 15.712

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -11.3875

PM7_Electronigativity_ev 11.3875

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 14.99308084749682

OPENEYE_Name (1~{R})-3-acetonyl-1-(cyclohexylmethyl)-8-methyl-3-aza-1,8-diazoniaspiro[4.5]decan-4-one

SMILES C1(=O)C2(CC[NH+](CC2)C)[NH+](CN1CC(=O)C)CC3CCCCC3

Canonical_SMILES C[N@@H+]1CC[C@]2(CC1)[N@@H+](CC1CCCCC1)CN(C2=O)CC(=O)C

InChI 1/C18H31N3O2/c1-15(22)12-20-14-21(13-16-6-4-3-5-7-16)18(17(20)23)8-10-19(2)11-9-18/h16H,3-14H2,1-2H3/p+2/fC18H33N3O2/h19,21H/q+2

InChI_3D 1S/C18H31N3O2/c1-15(22)12-20-14-21(13-16-6-4-3-5-7-16)18(17(20)23)8-10-19(2)11-9-18/h16H,3-14H2,1-2H3/p+2

AuxInfo 1/1/N:15,16,3,4,5,6,7,8,9,10,11,17,18,12,2,13,1,14,20,19,21,23,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;;s6s7;s1s8s9;s2;;s2;s13;s1s12s17;s10s11s16;s12s14s18;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:2.617,-.8182,0;5.1989,-1.6691,0;3.4489,5.9475,0;2.7571,5.2253,0;4.4215,5.7151,0;3.0409,4.261,0;4.7053,4.7508,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;4.0164,4.0189,0;2.0197,-.0049,0;5.0993,-2.6641,0;-.7644,-.6447,0;4.3869,-1.0853,0;3.3126,2.4166,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;3.6486,6.4059,0;3.0327,6.2246,0;2.4612,5.6283,0;2.309,5.0034,0;4.9184,5.7713,0;4.452,6.2142,0;2.5439,4.2063,0;3.0075,3.7621,0;5.0036,4.3495,0;5.1527,4.974,0;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;4.4334,3.743,0;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;3.7704,2.2155,0;2.8548,2.6177,0;-.3831,.3213,0;2.1746,1.0622,0;

Duplicates CHEMBL109172_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p7.sdf

Formula	C₁₈H₃₃N₃O₂
MW	323.48
InChIKey	WASRRYHLDQAOKZ-MTSDBOGKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	1.9639
PSA	46.26
MR	105.094
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	258.45768
PM7_Total_Energy_ev	-3790.72021
PM7_Electronic_Energy_ev	-33675.54959
PM7_Dipole_Debye	11.25832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.712
PM7_LUMO_Energy_ev	-7.063
PM7_COSMO_Area_square_ang	354.69
PM7_COSMO_Volue_cubic_ang	427.26
PM7_Electron_Affinity_ev	7.063
PM7_Ionization_Energy_ev	15.712
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-11.3875
PM7_Electronigativity_ev	11.3875
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	14.99308084749682
OPENEYE_Name	(1~{R})-3-acetonyl-1-(cyclohexylmethyl)-8-methyl-3-aza-1,8-diazoniaspiro[4.5]decan-4-one
SMILES	C1(=O)C2(CC[NH+](CC2)C)[NH+](CN1CC(=O)C)CC3CCCCC3
Canonical_SMILES	C[N@@H+]1CC[C@]2(CC1)[N@@H+](CC1CCCCC1)CN(C2=O)CC(=O)C
InChI	1/C18H31N3O2/c1-15(22)12-20-14-21(13-16-6-4-3-5-7-16)18(17(20)23)8-10-19(2)11-9-18/h16H,3-14H2,1-2H3/p+2/fC18H33N3O2/h19,21H/q+2
InChI_3D	1S/C18H31N3O2/c1-15(22)12-20-14-21(13-16-6-4-3-5-7-16)18(17(20)23)8-10-19(2)11-9-18/h16H,3-14H2,1-2H3/p+2
AuxInfo	1/1/N:15,16,3,4,5,6,7,8,9,10,11,17,18,12,2,13,1,14,20,19,21,23,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;;s6s7;s1s8s9;s2;;s2;s13;s1s12s17;s10s11s16;s12s14s18;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:2.617,-.8182,0;5.1989,-1.6691,0;3.4489,5.9475,0;2.7571,5.2253,0;4.4215,5.7151,0;3.0409,4.261,0;4.7053,4.7508,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;4.0164,4.0189,0;2.0197,-.0049,0;5.0993,-2.6641,0;-.7644,-.6447,0;4.3869,-1.0853,0;3.3126,2.4166,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;3.6486,6.4059,0;3.0327,6.2246,0;2.4612,5.6283,0;2.309,5.0034,0;4.9184,5.7713,0;4.452,6.2142,0;2.5439,4.2063,0;3.0075,3.7621,0;5.0036,4.3495,0;5.1527,4.974,0;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;4.4334,3.743,0;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;3.7704,2.2155,0;2.8548,2.6177,0;-.3831,.3213,0;2.1746,1.0622,0;
Duplicates	CHEMBL109172_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109172_p7.sdf