CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35644_p0 (11601)

Formula C₁₉H₂₂N₂

MW 278.4

InChIKey VKTOXAGUZWAECL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.1529

PSA 8.17

MR 92.115

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.01692

PM7_Total_Energy_ev -3002.45566

PM7_Electronic_Energy_ev -25176.26754

PM7_Dipole_Debye 1.37163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 292.4

PM7_COSMO_Volue_cubic_ang 347.9

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -4.0605

PM7_Electronigativity_ev 4.0605

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 2.0857255218216317

OPENEYE_Name (11~{S},15~{R},19~{R})-15-ethyl-1,11-diazapentacyclo[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(C4N(CC3)CCC5)CC

Canonical_SMILES CC[C@@]12CCCN3[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

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/t18-,19+/m0/s1

AuxInfo 1/0/N:18,19,1,2,12,3,4,11,13,9,15,14,10,5,6,7,8,16,17,21,20/rA:43cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI35644_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p0.sdf

Formula	C₁₉H₂₂N₂
MW	278.4
InChIKey	VKTOXAGUZWAECL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.1529
PSA	8.17
MR	92.115
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.01692
PM7_Total_Energy_ev	-3002.45566
PM7_Electronic_Energy_ev	-25176.26754
PM7_Dipole_Debye	1.37163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	292.4
PM7_COSMO_Volue_cubic_ang	347.9
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-4.0605
PM7_Electronigativity_ev	4.0605
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	2.0857255218216317
OPENEYE_Name	(11~{S},15~{R},19~{R})-15-ethyl-1,11-diazapentacyclo[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(C4N(CC3)CCC5)CC
Canonical_SMILES	CC[C@@]12CCCN3[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
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/t18-,19+/m0/s1
AuxInfo	1/0/N:18,19,1,2,12,3,4,11,13,9,15,14,10,5,6,7,8,16,17,21,20/rA:43cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI35644_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35644_p0.sdf