CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100064_s0_p0 (67)

Formula C₂₁H₂₅N₃O

MW 335.45

InChIKey HKLZAQJPWYRGFZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.7065

PSA 35.58

MR 108.444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.88711

PM7_Total_Energy_ev -3770.42211

PM7_Electronic_Energy_ev -29696.0084

PM7_Dipole_Debye 3.1348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 376.73

PM7_COSMO_Volue_cubic_ang 420.23

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 2.2080113739763423

OPENEYE_Name 3-[(2~{S},5~{S},11~{a}~{S})-1,3,4,6,11,11~{a}-hexahydropyrazino[1,2-b]isoquinolin-2-yl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)NC(=O)CCN2CCN3Cc4ccccc4CC3C2

Canonical_SMILES O=C(Nc1ccccc1)CCN1CCN2[C@H](C1)Cc1c(C2)cccc1

InChI 1/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)/f/h22H

InChI_3D 1S/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)/t20-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9,20,21,17,16,14,15,18,10,11,12,19,13,24,23,22,25/E:(2,3)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s10;s11;;s16;;s14s18;s13;s20;s15s16s19;s17s18s21;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;/rC:10.4231,5.0103,0;0,1.0056,0;;10.4254,4.0102,0;9.5588,5.5133,0;.8679,1.5134,0;.8679,-.4978,0;9.5545,3.5082,0;8.688,5.0113,0;1.7358,1.0056,0;1.7371,0,0;8.6814,4.0062,0;7.8144,2.5067,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;3.4735,1.0078,0;6.9481,2.0073,0;6.0817,1.5078,0;3.4738,-.0003,0;5.2154,1.0084,0;7.8151,3.5067,0;8.6801,2.0062,0;10.8563,5.26,0;-.4337,1.2543,0;-.4327,-.2506,0;10.8586,3.7606,0;9.5599,6.0133,0;.8679,2.0134,0;.8677,-.9978,0;9.5557,3.0082,0;8.2559,5.2629,0;2.2783,1.8941,0;2.922,1.8958,0;2.9245,-.8825,0;2.2823,-.8819,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;3.9072,.759,0;7.1978,1.5741,0;6.6984,2.4405,0;6.3315,1.0747,0;5.832,1.941,0;7.3822,3.757,0;

Duplicates CHEMBL100064_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p0.sdf

Formula	C₂₁H₂₅N₃O
MW	335.45
InChIKey	HKLZAQJPWYRGFZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.7065
PSA	35.58
MR	108.444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.88711
PM7_Total_Energy_ev	-3770.42211
PM7_Electronic_Energy_ev	-29696.0084
PM7_Dipole_Debye	3.1348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	376.73
PM7_COSMO_Volue_cubic_ang	420.23
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	2.2080113739763423
OPENEYE_Name	3-[(2~{S},5~{S},11~{a}~{S})-1,3,4,6,11,11~{a}-hexahydropyrazino[1,2-b]isoquinolin-2-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)NC(=O)CCN2CCN3Cc4ccccc4CC3C2
Canonical_SMILES	O=C(Nc1ccccc1)CCN1CCN2[C@H](C1)Cc1c(C2)cccc1
InChI	1/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)/f/h22H
InChI_3D	1S/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)/t20-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9,20,21,17,16,14,15,18,10,11,12,19,13,24,23,22,25/E:(2,3)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s10;s11;;s16;;s14s18;s13;s20;s15s16s19;s17s18s21;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;/rC:10.4231,5.0103,0;0,1.0056,0;;10.4254,4.0102,0;9.5588,5.5133,0;.8679,1.5134,0;.8679,-.4978,0;9.5545,3.5082,0;8.688,5.0113,0;1.7358,1.0056,0;1.7371,0,0;8.6814,4.0062,0;7.8144,2.5067,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;3.4735,1.0078,0;6.9481,2.0073,0;6.0817,1.5078,0;3.4738,-.0003,0;5.2154,1.0084,0;7.8151,3.5067,0;8.6801,2.0062,0;10.8563,5.26,0;-.4337,1.2543,0;-.4327,-.2506,0;10.8586,3.7606,0;9.5599,6.0133,0;.8679,2.0134,0;.8677,-.9978,0;9.5557,3.0082,0;8.2559,5.2629,0;2.2783,1.8941,0;2.922,1.8958,0;2.9245,-.8825,0;2.2823,-.8819,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;3.9072,.759,0;7.1978,1.5741,0;6.6984,2.4405,0;6.3315,1.0747,0;5.832,1.941,0;7.3822,3.757,0;
Duplicates	CHEMBL100064_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p0.sdf