CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100169_s0_p0_t0 (183)

Formula C₂₁H₂₄N₄O₃

MW 380.45

InChIKey VGFDXVSFHAMSIA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 3.0293

PSA 85.24

MR 115.685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.73445

PM7_Total_Energy_ev -4530.7998

PM7_Electronic_Energy_ev -35836.88978

PM7_Dipole_Debye 1.80738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 400.17

PM7_COSMO_Volue_cubic_ang 452.67

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 3.6093571038996455

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

SMILES c1ccc2c(c1)CC3CN(CCN3C2)CCC(=O)Nc4ccccc4[N+](=O)[O-]

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

InChI 1/C21H24N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26)/f/h22H

InChI_3D 1S/C21H25N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26)(H,27,28)/t18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,20,21,17,16,14,15,18,9,10,19,11,12,13,24,23,22,25,27,26,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s10;;s16;;s14s18;s13;s20;s15s16s19;s17s18s21;s11s13;s12;s25;d13;d25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;/rC:0,1.0056,0;;10.4165,3.9999,0;10.423,4.9999,0;.8679,1.5134,0;.8679,-.4978,0;9.5501,3.5005,0;9.5543,5.5056,0;1.7358,1.0056,0;1.7371,0,0;8.6814,4.0062,0;8.6791,5.0113,0;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;7.8149,5.5144,0;7.8185,6.5144,0;8.6801,2.0062,0;6.9471,5.0175,0;-.4337,1.2543,0;-.4327,-.2506,0;10.8486,3.7483,0;10.8573,5.2477,0;.8679,2.0134,0;.8677,-.9978,0;9.5491,3.0005,0;9.5576,6.0056,0;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 CHEMBL100169_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t0.sdf

Formula	C₂₁H₂₄N₄O₃
MW	380.45
InChIKey	VGFDXVSFHAMSIA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	3.0293
PSA	85.24
MR	115.685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.73445
PM7_Total_Energy_ev	-4530.7998
PM7_Electronic_Energy_ev	-35836.88978
PM7_Dipole_Debye	1.80738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	400.17
PM7_COSMO_Volue_cubic_ang	452.67
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	3.6093571038996455
OPENEYE_Name	3-[(2~{R},5~{R},11~{a}~{R})-1,3,4,6,11,11~{a}-hexahydropyrazino[1,2-b]isoquinolin-2-yl]-~{N}-(2-nitrophenyl)propanamide
SMILES	c1ccc2c(c1)CC3CN(CCN3C2)CCC(=O)Nc4ccccc4[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1ccccc1[N](=O)O)CCN1CCN2[C@@H](C1)Cc1c(C2)cccc1
InChI	1/C21H24N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26)/f/h22H
InChI_3D	1S/C21H25N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26)(H,27,28)/t18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,20,21,17,16,14,15,18,9,10,19,11,12,13,24,23,22,25,27,26,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s10;;s16;;s14s18;s13;s20;s15s16s19;s17s18s21;s11s13;s12;s25;d13;d25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;/rC:0,1.0056,0;;10.4165,3.9999,0;10.423,4.9999,0;.8679,1.5134,0;.8679,-.4978,0;9.5501,3.5005,0;9.5543,5.5056,0;1.7358,1.0056,0;1.7371,0,0;8.6814,4.0062,0;8.6791,5.0113,0;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;7.8149,5.5144,0;7.8185,6.5144,0;8.6801,2.0062,0;6.9471,5.0175,0;-.4337,1.2543,0;-.4327,-.2506,0;10.8486,3.7483,0;10.8573,5.2477,0;.8679,2.0134,0;.8677,-.9978,0;9.5491,3.0005,0;9.5576,6.0056,0;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	CHEMBL100169_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t0.sdf