CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35030_m1_s0_p0 (11435)

Formula C₂₀H₂₈N₂

MW 296.45

InChIKey ZSCDBOWYZJWBIY-WGRNMPCXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 2.9831

PSA 8.88

MR 100.791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 387.58933

PM7_Total_Energy_ev -3190.99624

PM7_Electronic_Energy_ev -28011.6245

PM7_Dipole_Debye 13.7034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.277

PM7_LUMO_Energy_ev -6.655

PM7_COSMO_Area_square_ang 329.8

PM7_COSMO_Volue_cubic_ang 405.71

PM7_Electron_Affinity_ev 6.655

PM7_Ionization_Energy_ev 15.277

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -10.966

PM7_Electronigativity_ev 10.966

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 13.947246114590582

OPENEYE_Name [(2~{R})-3-(6,11-dihydro-5~{H}-benzo[b][1]benzazepin-11-ium-11-yl)-2-methyl-propyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)CCc3ccccc3[NH+]2CC(C)C[NH+](C)C

Canonical_SMILES C[NH+](C[C@H](C[NH+]1c2ccccc2CCc2c1cccc2)C)C

InChI 1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/p+2/fC20H28N2/h21-22H/q+2

InChI_3D 1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/p+2/t16-/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,8,13,14,19,18,20,9,10,11,12,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;;;;s15s18s19;s11s12s18;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.317,-3.201,0;6.1287,-3.5083,0;5.9751,-4.9142,0;3.4707,-1.7952,0;4.7229,-3.3547,0;4.0968,-2.5749,0;2.8446,-1.0154,0;5.349,-4.1344,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.6301,-3.5909,0;3.004,-2.8111,0;2.9272,-3.514,0;5.8157,-3.1184,0;6.4418,-3.8982,0;6.5186,-3.1953,0;6.3649,-4.6011,0;5.5852,-5.2272,0;6.2881,-5.304,0;3.0808,-2.1082,0;3.8606,-1.4821,0;5.1127,-3.0416,0;4.333,-3.6677,0;4.4867,-2.2619,0;2.535,-1.408,0;4.9591,-4.4474,0;

Duplicates ChEBI35030_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35030_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35030_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35030_m1_s0_p0.sdf

Formula	C₂₀H₂₈N₂
MW	296.45
InChIKey	ZSCDBOWYZJWBIY-WGRNMPCXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	2.9831
PSA	8.88
MR	100.791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	387.58933
PM7_Total_Energy_ev	-3190.99624
PM7_Electronic_Energy_ev	-28011.6245
PM7_Dipole_Debye	13.7034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.277
PM7_LUMO_Energy_ev	-6.655
PM7_COSMO_Area_square_ang	329.8
PM7_COSMO_Volue_cubic_ang	405.71
PM7_Electron_Affinity_ev	6.655
PM7_Ionization_Energy_ev	15.277
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-10.966
PM7_Electronigativity_ev	10.966
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	13.947246114590582
OPENEYE_Name	[(2~{R})-3-(6,11-dihydro-5~{H}-benzo[b][1]benzazepin-11-ium-11-yl)-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)CCc3ccccc3[NH+]2CC(C)C[NH+](C)C
Canonical_SMILES	C[NH+](C[C@H](C[NH+]1c2ccccc2CCc2c1cccc2)C)C
InChI	1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/p+2/fC20H28N2/h21-22H/q+2
InChI_3D	1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/p+2/t16-/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,8,13,14,19,18,20,9,10,11,12,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;;;;s15s18s19;s11s12s18;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.317,-3.201,0;6.1287,-3.5083,0;5.9751,-4.9142,0;3.4707,-1.7952,0;4.7229,-3.3547,0;4.0968,-2.5749,0;2.8446,-1.0154,0;5.349,-4.1344,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.6301,-3.5909,0;3.004,-2.8111,0;2.9272,-3.514,0;5.8157,-3.1184,0;6.4418,-3.8982,0;6.5186,-3.1953,0;6.3649,-4.6011,0;5.5852,-5.2272,0;6.2881,-5.304,0;3.0808,-2.1082,0;3.8606,-1.4821,0;5.1127,-3.0416,0;4.333,-3.6677,0;4.4867,-2.2619,0;2.535,-1.408,0;4.9591,-4.4474,0;
Duplicates	ChEBI35030_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35030_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35030_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35030_m1_s0_p0.sdf