CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195732_p7 (2538462)

Formula C₂₀H₂₁N₂

MW 289.4

InChIKey ACPOODLHCRRVEU-XBQNHPKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.2321

PSA 30.46

MR 98.0451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.91598

PM7_Total_Energy_ev -3105.72131

PM7_Electronic_Energy_ev -24610.32073

PM7_Dipole_Debye 4.31709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.482

PM7_LUMO_Energy_ev -3.948

PM7_COSMO_Area_square_ang 322.32

PM7_COSMO_Volue_cubic_ang 368.88

PM7_Electron_Affinity_ev 3.948

PM7_Ionization_Energy_ev 11.482

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -7.715

PM7_Electronigativity_ev 7.715

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 7.900348420493762

OPENEYE_Name (2~{R})-2-[(1~{R})-1-(1-naphthyl)ethyl]isoindolin-2-ium-5-amine

SMILES c1ccc2c(c1)cccc2C(C)[NH+]3Cc4ccc(cc4C3)N

Canonical_SMILES Nc1ccc2c(c1)C[N@@H+](C2)[C@@H](c1cccc2c1cccc2)C

InChI 1/C20H20N2/c1-14(19-8-4-6-15-5-2-3-7-20(15)19)22-12-16-9-10-18(21)11-17(16)13-22/h2-11,14H,12-13,21H2,1H3/p+1/fC20H21N2/h22H/q+1

InChI_3D 1S/C20H20N2/c1-14(19-8-4-6-15-5-2-3-7-20(15)19)22-12-16-9-10-18(21)11-17(16)13-22/h2-11,14H,12-13,21H2,1H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,6,5,8,7,9,10,17,18,20,11,13,14,16,15,12,22,21/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;s10d13;d8s12;s9d10;s13;s14;;s15s19;s17s18s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;s21;/rC:8.7006,-.0082,0;8.0256,.7373,0;6.1233,-2.3388,0;8.3914,-.9597,0;7.0414,.5312,0;7.1053,-2.1256,0;.868,.5079,0;5.4493,-1.5924,0;;.868,-1.5037,0;7.4129,-1.1741,0;6.7389,-.4277,0;1.736,0,0;1.736,-1.0071,0;5.7573,-.6329,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.3293,1.3367,0;4.5862,.6675,0;3.2858,-.5036,0;-.8653,-1.507,0;9.1896,.0964,0;8.1802,1.2128,0;5.9702,-2.8147,0;8.7271,-1.3303,0;6.7059,.9019,0;7.4409,-2.4963,0;.868,1.0079,0;4.9604,-1.6975,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.6639,.9651,0;5.7008,1.6713,0;4.9947,1.7082,0;4.2516,1.039,0;-.8646,-2.007,0;-1.2987,-1.2576,0;3.6574,-.8382,0;

Duplicates CHEMBL5195732_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p7.sdf

Formula	C₂₀H₂₁N₂
MW	289.4
InChIKey	ACPOODLHCRRVEU-XBQNHPKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.2321
PSA	30.46
MR	98.0451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.91598
PM7_Total_Energy_ev	-3105.72131
PM7_Electronic_Energy_ev	-24610.32073
PM7_Dipole_Debye	4.31709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.482
PM7_LUMO_Energy_ev	-3.948
PM7_COSMO_Area_square_ang	322.32
PM7_COSMO_Volue_cubic_ang	368.88
PM7_Electron_Affinity_ev	3.948
PM7_Ionization_Energy_ev	11.482
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-7.715
PM7_Electronigativity_ev	7.715
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	7.900348420493762
OPENEYE_Name	(2~{R})-2-[(1~{R})-1-(1-naphthyl)ethyl]isoindolin-2-ium-5-amine
SMILES	c1ccc2c(c1)cccc2C(C)[NH+]3Cc4ccc(cc4C3)N
Canonical_SMILES	Nc1ccc2c(c1)C[N@@H+](C2)[C@@H](c1cccc2c1cccc2)C
InChI	1/C20H20N2/c1-14(19-8-4-6-15-5-2-3-7-20(15)19)22-12-16-9-10-18(21)11-17(16)13-22/h2-11,14H,12-13,21H2,1H3/p+1/fC20H21N2/h22H/q+1
InChI_3D	1S/C20H20N2/c1-14(19-8-4-6-15-5-2-3-7-20(15)19)22-12-16-9-10-18(21)11-17(16)13-22/h2-11,14H,12-13,21H2,1H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,6,5,8,7,9,10,17,18,20,11,13,14,16,15,12,22,21/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;s10d13;d8s12;s9d10;s13;s14;;s15s19;s17s18s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;s20;s22;s22;s21;/rC:8.7006,-.0082,0;8.0256,.7373,0;6.1233,-2.3388,0;8.3914,-.9597,0;7.0414,.5312,0;7.1053,-2.1256,0;.868,.5079,0;5.4493,-1.5924,0;;.868,-1.5037,0;7.4129,-1.1741,0;6.7389,-.4277,0;1.736,0,0;1.736,-1.0071,0;5.7573,-.6329,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.3293,1.3367,0;4.5862,.6675,0;3.2858,-.5036,0;-.8653,-1.507,0;9.1896,.0964,0;8.1802,1.2128,0;5.9702,-2.8147,0;8.7271,-1.3303,0;6.7059,.9019,0;7.4409,-2.4963,0;.868,1.0079,0;4.9604,-1.6975,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.6639,.9651,0;5.7008,1.6713,0;4.9947,1.7082,0;4.2516,1.039,0;-.8646,-2.007,0;-1.2987,-1.2576,0;3.6574,-.8382,0;
Duplicates	CHEMBL5195732_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195732_p7.sdf