CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35654_p7 (11620)

Formula C₁₉H₂₉N₂

MW 285.45

InChIKey NXFSUTOLIGTJLJ-WHRHJDBANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

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 3.96

logP 4.1704

PSA 16.47

MR 97.8404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.91324

PM7_Total_Energy_ev -3091.93999

PM7_Electronic_Energy_ev -27625.91839

PM7_Dipole_Debye 5.78635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.303

PM7_LUMO_Energy_ev -3.177

PM7_COSMO_Area_square_ang 312.16

PM7_COSMO_Volue_cubic_ang 385.81

PM7_Electron_Affinity_ev 3.177

PM7_Ionization_Energy_ev 11.303

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -7.24

PM7_Electronigativity_ev 7.24

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 6.450603002707359

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

SMILES c1ccc2c(c1)C3(CC[NH+]4C3CC(C(C4)CC)CC)CN2

Canonical_SMILES CC[C@H]1C[C@@H]2[N@@H+](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/p+1/fC19H29N2/h21H/q+1

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/p+1/t14-,15+,18-,19-/m0/s1

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,7,9,8,10,11,12,13,5,6,14,15,20,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;2.8827,.6212,0;

Duplicates ChEBI35654_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p7.sdf

Formula	C₁₉H₂₉N₂
MW	285.45
InChIKey	NXFSUTOLIGTJLJ-WHRHJDBANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
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	3.96
logP	4.1704
PSA	16.47
MR	97.8404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.91324
PM7_Total_Energy_ev	-3091.93999
PM7_Electronic_Energy_ev	-27625.91839
PM7_Dipole_Debye	5.78635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.303
PM7_LUMO_Energy_ev	-3.177
PM7_COSMO_Area_square_ang	312.16
PM7_COSMO_Volue_cubic_ang	385.81
PM7_Electron_Affinity_ev	3.177
PM7_Ionization_Energy_ev	11.303
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-7.24
PM7_Electronigativity_ev	7.24
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	6.450603002707359
OPENEYE_Name	(1~{R},4~{R},6~{S},7~{S},8~{a}~{S})-6,7-diethylspiro[2,3,4,5,6,7,8,8~{a}-octahydroindolizin-4-ium-1,3'-indoline]
SMILES	c1ccc2c(c1)C3(CC[NH+]4C3CC(C(C4)CC)CC)CN2
Canonical_SMILES	CC[C@H]1C[C@@H]2[N@@H+](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/p+1/fC19H29N2/h21H/q+1
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/p+1/t14-,15+,18-,19-/m0/s1
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,7,9,8,10,11,12,13,5,6,14,15,20,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;2.8827,.6212,0;
Duplicates	ChEBI35654_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35654_p7.sdf