CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111076_s0_p7 (12019)

Formula C₂₀H₂₅N₂

MW 293.43

InChIKey ZPTCJEGLQRQVPK-UENCONHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 2.1611

PSA 19.85

MR 92.5894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.00996

PM7_Total_Energy_ev -3159.65904

PM7_Electronic_Energy_ev -26192.86861

PM7_Dipole_Debye 6.5068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.119

PM7_LUMO_Energy_ev -3.453

PM7_COSMO_Area_square_ang 339.57

PM7_COSMO_Volue_cubic_ang 386.05

PM7_Electron_Affinity_ev 3.453

PM7_Ionization_Energy_ev 12.119

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -7.786

PM7_Electronigativity_ev 7.786

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 6.9953607200553884

OPENEYE_Name 2-(dimethylamino)ethyl-[(15~{S})-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]ammonium

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3)[NH2+]CCN(C)C

Canonical_SMILES CN(CC[NH2+][C@H]1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3)C

InChI 1/C20H24N2/c1-22(2)12-11-21-19-13-18-14-7-3-5-9-16(14)20(19)17-10-6-4-8-15(17)18/h3-10,18-21H,11-13H2,1-2H3/p+1/fC20H25N2/h21H/q+1

InChI_3D 1S/C20H24N2/c1-22(2)12-11-21-19-13-18-14-7-3-5-9-16(14)20(19)17-10-6-4-8-15(17)18/h3-10,18-21H,11-13H2,1-2H3/p+1/t18-,19-,20+/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,19,20,13,9,10,11,12,14,16,15,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;s11s12;s13s15;;;;s19;s16s19;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;3.6356,-.6944,0;3.6356,2.1119,0;4.4159,1.3678,0;6.2454,6.3644,0;7.7532,5.5121,0;5.7691,3.7618,0;6.2612,4.6324,0;5.277,2.8913,0;6.7532,5.5029,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8981,1.2357,0;5.8146,6.1104,0;6.6761,6.6183,0;5.9914,6.7951,0;7.7486,6.012,0;7.7578,5.0121,0;8.2532,5.5166,0;6.2044,3.5158,0;5.3338,4.0079,0;5.8259,4.8784,0;6.6964,4.3863,0;4.8417,3.1373,0;5.7123,2.6452,0;

Duplicates CHEMBL111076_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p7.sdf

Formula	C₂₀H₂₅N₂
MW	293.43
InChIKey	ZPTCJEGLQRQVPK-UENCONHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	2.1611
PSA	19.85
MR	92.5894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.00996
PM7_Total_Energy_ev	-3159.65904
PM7_Electronic_Energy_ev	-26192.86861
PM7_Dipole_Debye	6.5068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.119
PM7_LUMO_Energy_ev	-3.453
PM7_COSMO_Area_square_ang	339.57
PM7_COSMO_Volue_cubic_ang	386.05
PM7_Electron_Affinity_ev	3.453
PM7_Ionization_Energy_ev	12.119
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-7.786
PM7_Electronigativity_ev	7.786
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	6.9953607200553884
OPENEYE_Name	2-(dimethylamino)ethyl-[(15~{S})-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]ammonium
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3)[NH2+]CCN(C)C
Canonical_SMILES	CN(CC[NH2+][C@H]1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3)C
InChI	1/C20H24N2/c1-22(2)12-11-21-19-13-18-14-7-3-5-9-16(14)20(19)17-10-6-4-8-15(17)18/h3-10,18-21H,11-13H2,1-2H3/p+1/fC20H25N2/h21H/q+1
InChI_3D	1S/C20H24N2/c1-22(2)12-11-21-19-13-18-14-7-3-5-9-16(14)20(19)17-10-6-4-8-15(17)18/h3-10,18-21H,11-13H2,1-2H3/p+1/t18-,19-,20+/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,19,20,13,9,10,11,12,14,16,15,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;s11s12;s13s15;;;;s19;s16s19;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;3.6356,-.6944,0;3.6356,2.1119,0;4.4159,1.3678,0;6.2454,6.3644,0;7.7532,5.5121,0;5.7691,3.7618,0;6.2612,4.6324,0;5.277,2.8913,0;6.7532,5.5029,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8981,1.2357,0;5.8146,6.1104,0;6.6761,6.6183,0;5.9914,6.7951,0;7.7486,6.012,0;7.7578,5.0121,0;8.2532,5.5166,0;6.2044,3.5158,0;5.3338,4.0079,0;5.8259,4.8784,0;6.6964,4.3863,0;4.8417,3.1373,0;5.7123,2.6452,0;
Duplicates	CHEMBL111076_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p7.sdf