CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI110_p7 (11)

Formula C₁₉H₂₇N₂

MW 283.44

InChIKey FDNDLNFGITWTOZ-ZZYIHCQWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 2

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 4.23

logP 4.3009

PSA 20.23

MR 94.7794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.39694

PM7_Total_Energy_ev -3064.45014

PM7_Electronic_Energy_ev -26672.18266

PM7_Dipole_Debye 7.6967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.213

PM7_LUMO_Energy_ev -3.22

PM7_COSMO_Area_square_ang 304.68

PM7_COSMO_Volue_cubic_ang 372.65

PM7_Electron_Affinity_ev 3.22

PM7_Ionization_Energy_ev 11.213

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -7.2165

PM7_Electronigativity_ev 7.2165

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 6.515435036907294

OPENEYE_Name (1~{R},15~{R})-15-ethyl-11-aza-1-azoniatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene

SMILES c1ccc2c(c1)c3c([nH]2)CCC4(CCC[NH+](C4)CC3)CC

Canonical_SMILES CC[C@@]12CCC[N@@H+](C2)CCc2c(CC1)[nH]c1c2cccc1

InChI 1/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/p+1/fC19H27N2/h21H/q+1

InChI_3D 1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:18,19,1,2,12,3,4,10,9,13,11,15,14,16,5,6,7,8,17,20,21/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s10;;s12;s9;s12;;s11s13s16;;s17s18;s7s8;s14s15s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s21;/rC:-.6582,.9175,0;;-1.7844,.8083,0;-.468,-1.0267,0;-2.2436,-.2199,0;-3.3183,-.5625,0;-1.5854,-1.1374,0;-3.3234,-1.6893,0;-3.8802,.3905,0;-3.9155,-2.6821,0;-5.2188,-2.8411,0;-7.6056,-1.1509,0;-7.0392,-2.1215,0;-5.1778,.5958,0;-7.0392,-.1743,0;-5.3519,-1.1509,0;-5.9128,-2.1211,0;-6.988,-4.6522,0;-6.597,-3.7318,0;-2.2529,-2.0431,0;-5.9123,-.1694,0;-.4516,1.3728,0;.4976,.0486,0;-2.0764,1.2142,0;-.1771,-1.4334,0;-3.9167,.8892,0;-3.403,.5396,0;-3.4406,-2.8385,0;-3.9646,-3.1797,0;-5.0537,-3.313,0;-5.6446,-3.1032,0;-7.9878,-1.4732,0;-7.9887,-.8296,0;-6.9515,-2.6137,0;-7.5085,-2.294,0;-5.6008,.8623,0;-5.0019,1.0638,0;-7.5091,-.0034,0;-6.9535,.3183,0;-4.9678,-.8308,0;-4.9695,-1.4731,0;-6.5278,-4.8477,0;-7.4482,-4.4567,0;-7.1835,-5.1124,0;-6.1368,-3.9273,0;-7.0572,-3.5363,0;-2.1012,-2.5195,0;-6.1094,.2901,0;

Duplicates ChEBI110_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI110_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI110_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI110_p7.sdf

Formula	C₁₉H₂₇N₂
MW	283.44
InChIKey	FDNDLNFGITWTOZ-ZZYIHCQWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	2
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	4.23
logP	4.3009
PSA	20.23
MR	94.7794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.39694
PM7_Total_Energy_ev	-3064.45014
PM7_Electronic_Energy_ev	-26672.18266
PM7_Dipole_Debye	7.6967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.213
PM7_LUMO_Energy_ev	-3.22
PM7_COSMO_Area_square_ang	304.68
PM7_COSMO_Volue_cubic_ang	372.65
PM7_Electron_Affinity_ev	3.22
PM7_Ionization_Energy_ev	11.213
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-7.2165
PM7_Electronigativity_ev	7.2165
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	6.515435036907294
OPENEYE_Name	(1~{R},15~{R})-15-ethyl-11-aza-1-azoniatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene
SMILES	c1ccc2c(c1)c3c([nH]2)CCC4(CCC[NH+](C4)CC3)CC
Canonical_SMILES	CC[C@@]12CCC[N@@H+](C2)CCc2c(CC1)[nH]c1c2cccc1
InChI	1/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/p+1/fC19H27N2/h21H/q+1
InChI_3D	1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:18,19,1,2,12,3,4,10,9,13,11,15,14,16,5,6,7,8,17,20,21/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s10;;s12;s9;s12;;s11s13s16;;s17s18;s7s8;s14s15s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s21;/rC:-.6582,.9175,0;;-1.7844,.8083,0;-.468,-1.0267,0;-2.2436,-.2199,0;-3.3183,-.5625,0;-1.5854,-1.1374,0;-3.3234,-1.6893,0;-3.8802,.3905,0;-3.9155,-2.6821,0;-5.2188,-2.8411,0;-7.6056,-1.1509,0;-7.0392,-2.1215,0;-5.1778,.5958,0;-7.0392,-.1743,0;-5.3519,-1.1509,0;-5.9128,-2.1211,0;-6.988,-4.6522,0;-6.597,-3.7318,0;-2.2529,-2.0431,0;-5.9123,-.1694,0;-.4516,1.3728,0;.4976,.0486,0;-2.0764,1.2142,0;-.1771,-1.4334,0;-3.9167,.8892,0;-3.403,.5396,0;-3.4406,-2.8385,0;-3.9646,-3.1797,0;-5.0537,-3.313,0;-5.6446,-3.1032,0;-7.9878,-1.4732,0;-7.9887,-.8296,0;-6.9515,-2.6137,0;-7.5085,-2.294,0;-5.6008,.8623,0;-5.0019,1.0638,0;-7.5091,-.0034,0;-6.9535,.3183,0;-4.9678,-.8308,0;-4.9695,-1.4731,0;-6.5278,-4.8477,0;-7.4482,-4.4567,0;-7.1835,-5.1124,0;-6.1368,-3.9273,0;-7.0572,-3.5363,0;-2.1012,-2.5195,0;-6.1094,.2901,0;
Duplicates	ChEBI110_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI110_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI110_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI110_p7.sdf