CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100169_s0_p0_t1 (184)

Formula C₂₁H₂₅N₄O₃

MW 381.45

InChIKey VGFDXVSFHAMSIA-KMUYQHDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.3521

PSA 82.6

MR 118.228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.44974

PM7_Total_Energy_ev -4537.96321

PM7_Electronic_Energy_ev -36512.98075

PM7_Dipole_Debye 7.47362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.842

PM7_LUMO_Energy_ev -3.835

PM7_COSMO_Area_square_ang 401.94

PM7_COSMO_Volue_cubic_ang 457.35

PM7_Electron_Affinity_ev 3.835

PM7_Ionization_Energy_ev 11.842

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -7.8385

PM7_Electronigativity_ev 7.8385

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 7.673545928562508

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

SMILES c1ccc2c(c1)CC3C[NH+](CCN3C2)CCC(=O)Nc4ccccc4N(=O)=O

Canonical_SMILES O=C(Nc1ccccc1N(=O)=O)CC[N@@H+]1CCN2[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)/p+1/fC21H25N4O3/h22-23H/q+1

InChI_3D 1S/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)/p+1/t18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,20,21,17,16,14,15,18,9,10,19,11,12,13,23,25,22,24,26,27,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s10;;s16;;s14s18;s13;s20;s15s16s19;s11s13;s12;s17s18s21;d13;d24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s25;/rC:0,1.0056,0;;7.536,7.347,0;6.8984,8.1175,0;.8679,1.5134,0;.8679,-.4978,0;7.193,6.4077,0;5.9078,7.9468,0;1.7358,1.0056,0;1.7371,0,0;6.2024,6.237,0;5.5548,7.0057,0;6.5014,4.531,0;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;6.1585,3.5916,0;5.8156,2.6523,0;3.4738,-.0003,0;5.8594,5.2977,0;4.5693,6.836,0;5.2154,1.0084,0;7.4864,4.7037,0;3.9295,7.6045,0;4.2236,5.8976,0;-.4337,1.2543,0;-.4327,-.2506,0;8.0287,7.4319,0;7.072,8.5864,0;.8679,2.0134,0;.8677,-.9978,0;7.5134,6.0238,0;5.5891,8.3321,0;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;6.6282,3.4202,0;5.6888,3.7631,0;6.2852,2.4808,0;5.3459,2.8237,0;5.3669,5.2113,0;5.7078,.9214,0;

Duplicates CHEMBL100169_s0_p0_t1;CHEMBL100169_s0_p7_t0;CHEMBL100169_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t1.sdf

Formula	C₂₁H₂₅N₄O₃
MW	381.45
InChIKey	VGFDXVSFHAMSIA-KMUYQHDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.3521
PSA	82.6
MR	118.228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.44974
PM7_Total_Energy_ev	-4537.96321
PM7_Electronic_Energy_ev	-36512.98075
PM7_Dipole_Debye	7.47362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.842
PM7_LUMO_Energy_ev	-3.835
PM7_COSMO_Area_square_ang	401.94
PM7_COSMO_Volue_cubic_ang	457.35
PM7_Electron_Affinity_ev	3.835
PM7_Ionization_Energy_ev	11.842
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-7.8385
PM7_Electronigativity_ev	7.8385
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	7.673545928562508
OPENEYE_Name	3-[(2~{R},5~{R},11~{a}~{R})-2,3,4,6,11,11~{a}-hexahydro-1~{H}-pyrazino[1,2-b]isoquinolin-2-ium-2-yl]-~{N}-(2-nitrophenyl)propanamide
SMILES	c1ccc2c(c1)CC3C[NH+](CCN3C2)CCC(=O)Nc4ccccc4N(=O)=O
Canonical_SMILES	O=C(Nc1ccccc1N(=O)=O)CC[N@@H+]1CCN2[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)/p+1/fC21H25N4O3/h22-23H/q+1
InChI_3D	1S/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)/p+1/t18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,20,21,17,16,14,15,18,9,10,19,11,12,13,23,25,22,24,26,27,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s10;;s16;;s14s18;s13;s20;s15s16s19;s11s13;s12;s17s18s21;d13;d24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s25;/rC:0,1.0056,0;;7.536,7.347,0;6.8984,8.1175,0;.8679,1.5134,0;.8679,-.4978,0;7.193,6.4077,0;5.9078,7.9468,0;1.7358,1.0056,0;1.7371,0,0;6.2024,6.237,0;5.5548,7.0057,0;6.5014,4.531,0;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;6.1585,3.5916,0;5.8156,2.6523,0;3.4738,-.0003,0;5.8594,5.2977,0;4.5693,6.836,0;5.2154,1.0084,0;7.4864,4.7037,0;3.9295,7.6045,0;4.2236,5.8976,0;-.4337,1.2543,0;-.4327,-.2506,0;8.0287,7.4319,0;7.072,8.5864,0;.8679,2.0134,0;.8677,-.9978,0;7.5134,6.0238,0;5.5891,8.3321,0;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;6.6282,3.4202,0;5.6888,3.7631,0;6.2852,2.4808,0;5.3459,2.8237,0;5.3669,5.2113,0;5.7078,.9214,0;
Duplicates	CHEMBL100169_s0_p0_t1;CHEMBL100169_s0_p7_t0;CHEMBL100169_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t1.sdf