CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35654_p0 (11619)

Formula C₁₉H₂₈N₂

MW 284.44

InChIKey NXFSUTOLIGTJLJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.9562

PSA 15.27

MR 96.8777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.22531

PM7_Total_Energy_ev -3084.20542

PM7_Electronic_Energy_ev -27131.33494

PM7_Dipole_Debye 3.03956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev 0.579

PM7_COSMO_Area_square_ang 312.49

PM7_COSMO_Volue_cubic_ang 385.49

PM7_Electron_Affinity_ev -0.579

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -3.7185

PM7_Electronigativity_ev 3.7185

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 1.6087541884816754

OPENEYE_Name (1~{R},4~{R},6~{S},7~{S},8~{a}~{S})-6,7-diethylspiro[3,5,6,7,8,8~{a}-hexahydro-2~{H}-indolizine-1,3'-indoline]

SMILES c1ccc2c(c1)C3(CCN4C3CC(C(C4)CC)CC)CN2

Canonical_SMILES CC[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]12CNc2c1cccc2

InChI 1/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3

InChI_3D 1S/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3/t14-,15+,18-,19-/m0/s1

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,7,9,8,10,11,12,13,5,6,14,15,20,21/rA:49cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;s8;s10s12;s8;s5s7s11s14;;;s12s16;s13s17;s6s11;s9s10s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.4563,-1.2818,0;1.5646,.5084,0;3.9563,-.4158,0;3.3917,1.3218,0;2.5827,-2.0685,0;1.6691,1.5029,0;2.5827,1.9096,0;2.3736,-.0794,0;2.4781,-1.0739,0;-1.0742,1.3111,0;1.0449,4.1895,0;-.0766,1.3808,0;1.6041,3.3604,0;1.6691,-2.4752,0;3.2872,.3273,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.9131,-1.4852,0;3.3018,-1.7574,0;1.3454,.059,0;1.084,.6462,0;4.2909,-.0443,0;4.3608,-.7097,0;3.6109,1.7712,0;3.8723,1.184,0;3.0717,-1.9645,0;2.7372,-2.544,0;1.5482,1.988,0;2.9423,2.257,0;2.8066,-.3294,0;-1.0393,.8123,0;-1.109,1.8098,0;-1.573,1.2762,0;1.4594,4.4691,0;.6304,3.9099,0;.7653,4.604,0;-.0417,.882,0;-.1115,1.8796,0;2.0186,3.64,0;1.1896,3.0808,0;1.5652,-2.9643,0;

Duplicates ChEBI35654_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p0.sdf

Formula	C₁₉H₂₈N₂
MW	284.44
InChIKey	NXFSUTOLIGTJLJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.9562
PSA	15.27
MR	96.8777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.22531
PM7_Total_Energy_ev	-3084.20542
PM7_Electronic_Energy_ev	-27131.33494
PM7_Dipole_Debye	3.03956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	0.579
PM7_COSMO_Area_square_ang	312.49
PM7_COSMO_Volue_cubic_ang	385.49
PM7_Electron_Affinity_ev	-0.579
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-3.7185
PM7_Electronigativity_ev	3.7185
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	1.6087541884816754
OPENEYE_Name	(1~{R},4~{R},6~{S},7~{S},8~{a}~{S})-6,7-diethylspiro[3,5,6,7,8,8~{a}-hexahydro-2~{H}-indolizine-1,3'-indoline]
SMILES	c1ccc2c(c1)C3(CCN4C3CC(C(C4)CC)CC)CN2
Canonical_SMILES	CC[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]12CNc2c1cccc2
InChI	1/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3
InChI_3D	1S/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3/t14-,15+,18-,19-/m0/s1
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,7,9,8,10,11,12,13,5,6,14,15,20,21/rA:49cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;s8;s10s12;s8;s5s7s11s14;;;s12s16;s13s17;s6s11;s9s10s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.4563,-1.2818,0;1.5646,.5084,0;3.9563,-.4158,0;3.3917,1.3218,0;2.5827,-2.0685,0;1.6691,1.5029,0;2.5827,1.9096,0;2.3736,-.0794,0;2.4781,-1.0739,0;-1.0742,1.3111,0;1.0449,4.1895,0;-.0766,1.3808,0;1.6041,3.3604,0;1.6691,-2.4752,0;3.2872,.3273,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.9131,-1.4852,0;3.3018,-1.7574,0;1.3454,.059,0;1.084,.6462,0;4.2909,-.0443,0;4.3608,-.7097,0;3.6109,1.7712,0;3.8723,1.184,0;3.0717,-1.9645,0;2.7372,-2.544,0;1.5482,1.988,0;2.9423,2.257,0;2.8066,-.3294,0;-1.0393,.8123,0;-1.109,1.8098,0;-1.573,1.2762,0;1.4594,4.4691,0;.6304,3.9099,0;.7653,4.604,0;-.0417,.882,0;-.1115,1.8796,0;2.0186,3.64,0;1.1896,3.0808,0;1.5652,-2.9643,0;
Duplicates	ChEBI35654_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p0.sdf