CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111076_s0_p0 (12018)

Formula C₂₀H₂₄N₂

MW 292.42

InChIKey ZPTCJEGLQRQVPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.5782

PSA 15.27

MR 91.3317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.8374

PM7_Total_Energy_ev -3152.12563

PM7_Electronic_Energy_ev -25675.93599

PM7_Dipole_Debye 1.0671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 338.99

PM7_COSMO_Volue_cubic_ang 381.56

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.0560254237288134

OPENEYE_Name ~{N}',~{N}'-dimethyl-~{N}-[(15~{S})-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]ethane-1,2-diamine

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3)NCCN(C)C

Canonical_SMILES CN(CCN[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

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/t18-,19-,20+/m0/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.7534,5.4664,0;4.2454,6.3461,0;4.7691,3.7527,0;4.2613,4.6141,0;5.277,2.8913,0;3.7534,5.4755,0;-.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;2.758,4.9664,0;2.7488,5.9664,0;2.2534,5.4618,0;3.8102,6.5921,0;4.4915,6.7814,0;4.6807,6.1001,0;5.1999,4.0066,0;4.3384,3.4988,0;3.8305,4.3602,0;4.692,4.8681,0;5.777,2.8958,0;

Duplicates CHEMBL111076_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p0.sdf

Formula	C₂₀H₂₄N₂
MW	292.42
InChIKey	ZPTCJEGLQRQVPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.5782
PSA	15.27
MR	91.3317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.8374
PM7_Total_Energy_ev	-3152.12563
PM7_Electronic_Energy_ev	-25675.93599
PM7_Dipole_Debye	1.0671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	338.99
PM7_COSMO_Volue_cubic_ang	381.56
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.0560254237288134
OPENEYE_Name	~{N}',~{N}'-dimethyl-~{N}-[(15~{S})-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]ethane-1,2-diamine
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3)NCCN(C)C
Canonical_SMILES	CN(CCN[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
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/t18-,19-,20+/m0/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.7534,5.4664,0;4.2454,6.3461,0;4.7691,3.7527,0;4.2613,4.6141,0;5.277,2.8913,0;3.7534,5.4755,0;-.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;2.758,4.9664,0;2.7488,5.9664,0;2.2534,5.4618,0;3.8102,6.5921,0;4.4915,6.7814,0;4.6807,6.1001,0;5.1999,4.0066,0;4.3384,3.4988,0;3.8305,4.3602,0;4.692,4.8681,0;5.777,2.8958,0;
Duplicates	CHEMBL111076_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111076_s0_p0.sdf