CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109123_p7 (9779)

Formula C₁₉H₂₉N₃O₂

MW 331.46

InChIKey RHHBVWHKHKQQTQ-LBGTVTDKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

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 1.57

logP 1.6263

PSA 46.26

MR 107.66

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.13843

PM7_Total_Energy_ev -3858.62621

PM7_Electronic_Energy_ev -33100.70945

PM7_Dipole_Debye 11.92547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.35

PM7_LUMO_Energy_ev -7.119

PM7_COSMO_Area_square_ang 365.25

PM7_COSMO_Volue_cubic_ang 430.99

PM7_Electron_Affinity_ev 7.119

PM7_Ionization_Energy_ev 14.35

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -10.7345

PM7_Electronigativity_ev 10.7345

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 15.935484753146175

OPENEYE_Name (1~{R})-3-acetonyl-8-methyl-1-(2-phenylethyl)-3-aza-1,8-diazoniaspiro[4.5]decan-4-one

SMILES c1ccc(cc1)CC[NH+]2CN(C(=O)C23CC[NH+](CC3)C)CC(=O)C

Canonical_SMILES C[N@@H+]1CC[C@]2(CC1)[N@@H+](CCc1ccccc1)CN(C2=O)CC(=O)C

InChI 1/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3/p+2/fC19H29N3O2/h20,22H/q+2

InChI_3D 1S/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3/p+2

AuxInfo 1/1/N:15,16,1,2,3,4,5,17,9,10,19,11,12,18,13,8,6,7,14,21,20,22,24,23/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;s7s9s10;s8;;s6;s8;s17;s7s13s18;s11s12s16;s13s14s19;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;s18;s18;s19;s19;s21;s22;/rC:3.0769,5.1649,0;3.5837,4.3028,0;2.0769,5.1628,0;3.0854,3.4298,0;1.5786,4.2898,0;2.0803,3.4189,0;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;1.5846,2.5504,0;4.3869,-1.0853,0;1.0889,1.6819,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;3.3247,5.5991,0;4.0837,4.306,0;1.8253,5.595,0;3.3388,2.9988,0;1.0786,4.2888,0;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;2.0189,2.3025,0;1.1504,2.7982,0;4.0951,-1.4913,0;4.6788,-.6794,0;.8411,1.2476,0;.6547,1.9297,0;-.3831,.3213,0;2.8099,1.2722,0;

Duplicates CHEMBL109123_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p7.sdf

Formula	C₁₉H₂₉N₃O₂
MW	331.46
InChIKey	RHHBVWHKHKQQTQ-LBGTVTDKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
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	1.57
logP	1.6263
PSA	46.26
MR	107.66
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.13843
PM7_Total_Energy_ev	-3858.62621
PM7_Electronic_Energy_ev	-33100.70945
PM7_Dipole_Debye	11.92547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.35
PM7_LUMO_Energy_ev	-7.119
PM7_COSMO_Area_square_ang	365.25
PM7_COSMO_Volue_cubic_ang	430.99
PM7_Electron_Affinity_ev	7.119
PM7_Ionization_Energy_ev	14.35
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-10.7345
PM7_Electronigativity_ev	10.7345
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	15.935484753146175
OPENEYE_Name	(1~{R})-3-acetonyl-8-methyl-1-(2-phenylethyl)-3-aza-1,8-diazoniaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)CC[NH+]2CN(C(=O)C23CC[NH+](CC3)C)CC(=O)C
Canonical_SMILES	C[N@@H+]1CC[C@]2(CC1)[N@@H+](CCc1ccccc1)CN(C2=O)CC(=O)C
InChI	1/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3/p+2/fC19H29N3O2/h20,22H/q+2
InChI_3D	1S/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3/p+2
AuxInfo	1/1/N:15,16,1,2,3,4,5,17,9,10,19,11,12,18,13,8,6,7,14,21,20,22,24,23/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;s7s9s10;s8;;s6;s8;s17;s7s13s18;s11s12s16;s13s14s19;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;s18;s18;s19;s19;s21;s22;/rC:3.0769,5.1649,0;3.5837,4.3028,0;2.0769,5.1628,0;3.0854,3.4298,0;1.5786,4.2898,0;2.0803,3.4189,0;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;1.5846,2.5504,0;4.3869,-1.0853,0;1.0889,1.6819,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;3.3247,5.5991,0;4.0837,4.306,0;1.8253,5.595,0;3.3388,2.9988,0;1.0786,4.2888,0;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;2.0189,2.3025,0;1.1504,2.7982,0;4.0951,-1.4913,0;4.6788,-.6794,0;.8411,1.2476,0;.6547,1.9297,0;-.3831,.3213,0;2.8099,1.2722,0;
Duplicates	CHEMBL109123_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109123_p7.sdf