CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193491_p0_t1 (2535989)

Formula C₂₁H₂₄N₃O₂

MW 350.44

InChIKey ULIFPIZAVVBGQG-AXOXRMEUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

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 3.84

logP 2.2452

PSA 62.97

MR 106.262

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.91603

PM7_Total_Energy_ev -4041.72974

PM7_Electronic_Energy_ev -30332.40686

PM7_Dipole_Debye 25.57553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.097

PM7_LUMO_Energy_ev -4.043

PM7_COSMO_Area_square_ang 412.26

PM7_COSMO_Volue_cubic_ang 456.58

PM7_Electron_Affinity_ev 4.043

PM7_Ionization_Energy_ev 11.097

PM7_Energy_Gap_ev 7.054

PM7_Global_Hardness_ev 3.527

PM7_Global_Softness_ev 0.28352707683583783

PM7_Chemical_Potential_ev -7.57

PM7_Electronigativity_ev 7.57

PM7_Back_Donation_Energy_ev -0.88175

PM7_Electrophilicity_ev 8.123745392685002

OPENEYE_Name (~{R})-methyl-[[3-[[4-(3-nitroso-3-oxo-propyl)phenyl]methylamino]phenyl]methyl]-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)Cc1cccc(c1)NCc2ccc(cc2)CCC(=O)N=O

Canonical_SMILES C#CC[N@H+](Cc1cccc(c1)NCc1ccc(cc1)CCC(=O)N=O)C

InChI 1/C21H23N3O2/c1-3-13-24(2)16-19-5-4-6-20(14-19)22-15-18-9-7-17(8-10-18)11-12-21(25)23-26/h1,4-10,14,22H,11-13,15-16H2,2H3/p+1/fC21H24N3O2/h24H/q+1

InChI_3D 1S/C21H23N3O2/c1-3-13-24(2)16-19-5-4-6-20(14-19)22-15-18-9-7-17(8-10-18)11-12-21(25)23-26/h1,4-10,14,22H,11-13,15-16H2,2H3/p+1

AuxInfo 1/1/N:1,16,2,3,4,9,5,6,7,8,18,21,17,10,19,20,11,12,13,14,15,23,22,24,25,26/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s5d6;s7d8;s4d10;d9s10;;;s2;s11;s12;s13;s15s18;s15;s14s19;s16s17s20;d15;d22;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;;-2.6085,5.5181,0;-3.476,4.0156,0;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;-6.0712,6.5156,0;3.0994,.3603,0;3.4634,-1.0063,0;-4.3391,5.5156,0;-.866,3.5104,0;1.7328,-.0038,0;-5.2052,6.0156,0;-6.9372,6.0156,0;0,3.0104,0;2.5981,-.505,0;-6.0712,7.5156,0;-7.8032,6.5156,0;5.6266,-2.2594,0;-1.3001,.2469,0;0,-.5,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.532,.1097,0;2.6667,.6109,0;3.35,.7929,0;3.2128,-1.4389,0;3.714,-.5736,0;-4.5891,5.0826,0;-4.0891,5.9486,0;-.616,3.9434,0;-1.116,3.0774,0;1.9834,.4289,0;1.4822,-.4364,0;-4.9552,6.4486,0;-5.4552,5.5826,0;.433,3.2604,0;2.3475,-.9377,0;

Duplicates CHEMBL5193491_p0_t1;CHEMBL5193491_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p0_t1.sdf

Formula	C₂₁H₂₄N₃O₂
MW	350.44
InChIKey	ULIFPIZAVVBGQG-AXOXRMEUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
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	3.84
logP	2.2452
PSA	62.97
MR	106.262
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.91603
PM7_Total_Energy_ev	-4041.72974
PM7_Electronic_Energy_ev	-30332.40686
PM7_Dipole_Debye	25.57553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.097
PM7_LUMO_Energy_ev	-4.043
PM7_COSMO_Area_square_ang	412.26
PM7_COSMO_Volue_cubic_ang	456.58
PM7_Electron_Affinity_ev	4.043
PM7_Ionization_Energy_ev	11.097
PM7_Energy_Gap_ev	7.054
PM7_Global_Hardness_ev	3.527
PM7_Global_Softness_ev	0.28352707683583783
PM7_Chemical_Potential_ev	-7.57
PM7_Electronigativity_ev	7.57
PM7_Back_Donation_Energy_ev	-0.88175
PM7_Electrophilicity_ev	8.123745392685002
OPENEYE_Name	(~{R})-methyl-[[3-[[4-(3-nitroso-3-oxo-propyl)phenyl]methylamino]phenyl]methyl]-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1cccc(c1)NCc2ccc(cc2)CCC(=O)N=O
Canonical_SMILES	C#CC[N@H+](Cc1cccc(c1)NCc1ccc(cc1)CCC(=O)N=O)C
InChI	1/C21H23N3O2/c1-3-13-24(2)16-19-5-4-6-20(14-19)22-15-18-9-7-17(8-10-18)11-12-21(25)23-26/h1,4-10,14,22H,11-13,15-16H2,2H3/p+1/fC21H24N3O2/h24H/q+1
InChI_3D	1S/C21H23N3O2/c1-3-13-24(2)16-19-5-4-6-20(14-19)22-15-18-9-7-17(8-10-18)11-12-21(25)23-26/h1,4-10,14,22H,11-13,15-16H2,2H3/p+1
AuxInfo	1/1/N:1,16,2,3,4,9,5,6,7,8,18,21,17,10,19,20,11,12,13,14,15,23,22,24,25,26/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s5d6;s7d8;s4d10;d9s10;;;s2;s11;s12;s13;s15s18;s15;s14s19;s16s17s20;d15;d22;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;;-2.6085,5.5181,0;-3.476,4.0156,0;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;-6.0712,6.5156,0;3.0994,.3603,0;3.4634,-1.0063,0;-4.3391,5.5156,0;-.866,3.5104,0;1.7328,-.0038,0;-5.2052,6.0156,0;-6.9372,6.0156,0;0,3.0104,0;2.5981,-.505,0;-6.0712,7.5156,0;-7.8032,6.5156,0;5.6266,-2.2594,0;-1.3001,.2469,0;0,-.5,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.532,.1097,0;2.6667,.6109,0;3.35,.7929,0;3.2128,-1.4389,0;3.714,-.5736,0;-4.5891,5.0826,0;-4.0891,5.9486,0;-.616,3.9434,0;-1.116,3.0774,0;1.9834,.4289,0;1.4822,-.4364,0;-4.9552,6.4486,0;-5.4552,5.5826,0;.433,3.2604,0;2.3475,-.9377,0;
Duplicates	CHEMBL5193491_p0_t1;CHEMBL5193491_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193491_p0_t1.sdf