CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5853_p7 (2531)

Formula C₁₉H₂₅N₂

MW 281.42

InChIKey LRLCVRYKAFDXKU-UWUYRKNZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

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 3.52

logP 4.0801

PSA 20.23

MR 92.9254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.98722

PM7_Total_Energy_ev -3037.56421

PM7_Electronic_Energy_ev -25944.00207

PM7_Dipole_Debye 8.27338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.121

PM7_LUMO_Energy_ev -3.273

PM7_COSMO_Area_square_ang 301.98

PM7_COSMO_Volue_cubic_ang 358.17

PM7_Electron_Affinity_ev 3.273

PM7_Ionization_Energy_ev 11.121

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -7.197

PM7_Electronigativity_ev 7.197

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 6.6000011467889905

OPENEYE_Name (1~{R},13~{S},15~{R},17~{S},18~{S})-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene

SMILES c1ccc2c(c1)c3c([nH]2)C4CC5CC(C4[NH+](C5)CC3)CC

Canonical_SMILES CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cccc2

InChI 1/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/fC19H25N2/h21H/q+1

InChI_3D 1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/t12-,13+,16+,19+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,9,12,11,10,13,15,16,5,6,14,7,8,17,20,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;s9;;s8s10;s10s11s13;s11;s14s16;;s16s18;s7s8;s12s13s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;3.1905,.3721,0;3.2321,3.588,0;4.9315,3.9227,0;4.1834,.4915,0;4.0625,.5794,0;3.4254,2.6068,0;3.9852,4.2459,0;5.1248,2.9415,0;4.3717,2.2836,0;7.6897,3.9334,0;6.757,3.5727,0;1.6691,2.4752,0;4.7091,1.3422,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.3592,-.0986,0;2.7692,.103,0;2.7658,3.4076,0;2.9736,4.0159,0;5.0085,4.4167,0;5.4314,3.9327,0;4.6565,.3299,0;4.1311,-.0057,0;4.4942,.3272,0;3.8891,.1104,0;3.4851,2.1104,0;4.3618,4.5749,0;5.3834,2.5136,0;4.2751,2.7742,0;7.5093,4.3998,0;7.87,3.4671,0;8.156,4.1138,0;6.5766,4.0391,0;6.9373,3.1064,0;1.5652,2.9643,0;5.2063,1.2899,0;

Duplicates ChEBI5853_p7;ChEBI146257

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5853_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5853_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5853_p7.sdf

Formula	C₁₉H₂₅N₂
MW	281.42
InChIKey	LRLCVRYKAFDXKU-UWUYRKNZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
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	3.52
logP	4.0801
PSA	20.23
MR	92.9254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.98722
PM7_Total_Energy_ev	-3037.56421
PM7_Electronic_Energy_ev	-25944.00207
PM7_Dipole_Debye	8.27338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.121
PM7_LUMO_Energy_ev	-3.273
PM7_COSMO_Area_square_ang	301.98
PM7_COSMO_Volue_cubic_ang	358.17
PM7_Electron_Affinity_ev	3.273
PM7_Ionization_Energy_ev	11.121
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-7.197
PM7_Electronigativity_ev	7.197
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	6.6000011467889905
OPENEYE_Name	(1~{R},13~{S},15~{R},17~{S},18~{S})-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC5CC(C4[NH+](C5)CC3)CC
Canonical_SMILES	CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cccc2
InChI	1/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/fC19H25N2/h21H/q+1
InChI_3D	1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/t12-,13+,16+,19+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,9,12,11,10,13,15,16,5,6,14,7,8,17,20,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;s9;;s8s10;s10s11s13;s11;s14s16;;s16s18;s7s8;s12s13s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;3.1905,.3721,0;3.2321,3.588,0;4.9315,3.9227,0;4.1834,.4915,0;4.0625,.5794,0;3.4254,2.6068,0;3.9852,4.2459,0;5.1248,2.9415,0;4.3717,2.2836,0;7.6897,3.9334,0;6.757,3.5727,0;1.6691,2.4752,0;4.7091,1.3422,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.3592,-.0986,0;2.7692,.103,0;2.7658,3.4076,0;2.9736,4.0159,0;5.0085,4.4167,0;5.4314,3.9327,0;4.6565,.3299,0;4.1311,-.0057,0;4.4942,.3272,0;3.8891,.1104,0;3.4851,2.1104,0;4.3618,4.5749,0;5.3834,2.5136,0;4.2751,2.7742,0;7.5093,4.3998,0;7.87,3.4671,0;8.156,4.1138,0;6.5766,4.0391,0;6.9373,3.1064,0;1.5652,2.9643,0;5.2063,1.2899,0;
Duplicates	ChEBI5853_p7;ChEBI146257
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5853_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5853_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5853_p7.sdf