CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35644_p7 (11602)

Formula C₁₉H₂₃N₂

MW 279.4

InChIKey VKTOXAGUZWAECL-XCJNHPGHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.3671

PSA 9.37

MR 93.0777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.46429

PM7_Total_Energy_ev -3009.80963

PM7_Electronic_Energy_ev -25597.76757

PM7_Dipole_Debye 8.20295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.22

PM7_LUMO_Energy_ev -3.642

PM7_COSMO_Area_square_ang 294.08

PM7_COSMO_Volue_cubic_ang 352.67

PM7_Electron_Affinity_ev 3.642

PM7_Ionization_Energy_ev 11.22

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -7.431

PM7_Electronigativity_ev 7.431

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 7.286851543942993

OPENEYE_Name (11~{S},15~{R},19~{R})-15-ethyl-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene

SMILES c1ccc2c(c1)c3c4n2C=CC5(C4[NH+](CC3)CCC5)CC

Canonical_SMILES CC[C@@]12CCC[N@@H+]3[C@H]2c2n(C=C1)c1c(c2CC3)cccc1

InChI 1/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/p+1/fC19H23N2/h20H/q+1

InChI_3D 1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/p+1/t18-,19+/m0/s1

AuxInfo 1/1/N:18,19,1,2,12,3,4,11,13,9,15,14,10,5,6,7,8,16,17,21,20/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;s12;s11;s12;s8;s9s13s16;;s17s18;s7s8s10;s14s15s16;s1;s2;s3;s4;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s21;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;5.216,-1.0066,0;4.3446,-1.5087,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;5.6492,-1.2562,0;4.3442,-2.0087,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;6.9779,-.4455,0;6.4759,-1.3103,0;4.7865,1.259,0;

Duplicates ChEBI35644_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p7.sdf

Formula	C₁₉H₂₃N₂
MW	279.4
InChIKey	VKTOXAGUZWAECL-XCJNHPGHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.3671
PSA	9.37
MR	93.0777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.46429
PM7_Total_Energy_ev	-3009.80963
PM7_Electronic_Energy_ev	-25597.76757
PM7_Dipole_Debye	8.20295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.22
PM7_LUMO_Energy_ev	-3.642
PM7_COSMO_Area_square_ang	294.08
PM7_COSMO_Volue_cubic_ang	352.67
PM7_Electron_Affinity_ev	3.642
PM7_Ionization_Energy_ev	11.22
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-7.431
PM7_Electronigativity_ev	7.431
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	7.286851543942993
OPENEYE_Name	(11~{S},15~{R},19~{R})-15-ethyl-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene
SMILES	c1ccc2c(c1)c3c4n2C=CC5(C4[NH+](CC3)CCC5)CC
Canonical_SMILES	CC[C@@]12CCC[N@@H+]3[C@H]2c2n(C=C1)c1c(c2CC3)cccc1
InChI	1/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/p+1/fC19H23N2/h20H/q+1
InChI_3D	1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/p+1/t18-,19+/m0/s1
AuxInfo	1/1/N:18,19,1,2,12,3,4,11,13,9,15,14,10,5,6,7,8,16,17,21,20/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;s12;s11;s12;s8;s9s13s16;;s17s18;s7s8s10;s14s15s16;s1;s2;s3;s4;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s21;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;5.216,-1.0066,0;4.3446,-1.5087,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;5.6492,-1.2562,0;4.3442,-2.0087,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;6.9779,-.4455,0;6.4759,-1.3103,0;4.7865,1.259,0;
Duplicates	ChEBI35644_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p7.sdf