CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5283_p7 (2231)

Formula C₁₉H₂₇N₂O

MW 299.44

InChIKey FAQGZHFLASTWAV-LUFSWBTRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.7511

PSA 36.7

MR 96.8882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.62016

PM7_Total_Energy_ev -3359.63324

PM7_Electronic_Energy_ev -30111.61094

PM7_Dipole_Debye 7.84263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.131

PM7_LUMO_Energy_ev -3.344

PM7_COSMO_Area_square_ang 302.57

PM7_COSMO_Volue_cubic_ang 380.54

PM7_Electron_Affinity_ev 3.344

PM7_Ionization_Energy_ev 11.131

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -7.2375

PM7_Electronigativity_ev 7.2375

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 6.726776197508668

OPENEYE_Name [(1~{S},9~{S},10~{S},11~{S},12~{S},14~{S},17~{S})-12-ethyl-8-aza-14-azoniapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6-trien-10-yl]methanol

SMILES c1ccc2c(c1)C34CC[NH+]5C3CC(C(C5)CC)C(C4N2)CO

Canonical_SMILES CC[C@@H]1C[N@@H+]2CC[C@@]34[C@@H]2C[C@@H]1[C@H](CO)[C@@H]3Nc1c4cccc1

InChI 1/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/p+1/fC19H27N2O/h21H/q+1

InChI_3D 1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/p+1/t12-,13+,14+,17+,18+,19-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,7,9,8,10,19,12,11,13,5,6,14,15,16,20,21,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8;s10s11;s11;s8;s13;s5s7s14s15;;s12s17;s13;s6s15;s9s10s14;s19;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s22;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;1.6691,.4862,0;4.2653,.6941,0;1.9781,-.4649,0;3.6473,-1.2081,0;4.9344,-.0491,0;4.6254,-1.0001,0;5.9126,.1588,0;4.5743,1.6451,0;6.2216,1.1099,0;2.4781,1.0739,0;4.7214,-3.7485,0;4.6865,-2.7491,0;7.6456,-.0847,0;7.1352,1.5166,0;2.9781,-.4649,0;8.6358,-.2239,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;1.2124,.2828,0;1.4191,.9192,0;3.9575,.3001,0;3.8238,.9288,0;2.0304,-.9622,0;1.4891,-.5689,0;3.8346,-1.6716,0;3.2233,-1.473,0;4.4454,-.153,0;5.1206,-1.0697,0;5.93,-.3409,0;4.3243,2.0781,0;5.7325,1.0059,0;4.2217,-3.7659,0;4.7388,-4.2482,0;5.2211,-3.731,0;5.1862,-2.7316,0;4.1868,-2.7665,0;7.7151,.4104,0;7.576,-.5799,0;7.5682,1.2666,0;8.9437,.1701,0;2.6843,-.0604,0;

Duplicates ChEBI5283_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5283_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5283_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5283_p7.sdf

Formula	C₁₉H₂₇N₂O
MW	299.44
InChIKey	FAQGZHFLASTWAV-LUFSWBTRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.7511
PSA	36.7
MR	96.8882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.62016
PM7_Total_Energy_ev	-3359.63324
PM7_Electronic_Energy_ev	-30111.61094
PM7_Dipole_Debye	7.84263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.131
PM7_LUMO_Energy_ev	-3.344
PM7_COSMO_Area_square_ang	302.57
PM7_COSMO_Volue_cubic_ang	380.54
PM7_Electron_Affinity_ev	3.344
PM7_Ionization_Energy_ev	11.131
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-7.2375
PM7_Electronigativity_ev	7.2375
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	6.726776197508668
OPENEYE_Name	[(1~{S},9~{S},10~{S},11~{S},12~{S},14~{S},17~{S})-12-ethyl-8-aza-14-azoniapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6-trien-10-yl]methanol
SMILES	c1ccc2c(c1)C34CC[NH+]5C3CC(C(C5)CC)C(C4N2)CO
Canonical_SMILES	CC[C@@H]1C[N@@H+]2CC[C@@]34[C@@H]2C[C@@H]1[C@H](CO)[C@@H]3Nc1c4cccc1
InChI	1/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/p+1/fC19H27N2O/h21H/q+1
InChI_3D	1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/p+1/t12-,13+,14+,17+,18+,19-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,7,9,8,10,19,12,11,13,5,6,14,15,16,20,21,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8;s10s11;s11;s8;s13;s5s7s14s15;;s12s17;s13;s6s15;s9s10s14;s19;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s22;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;1.6691,.4862,0;4.2653,.6941,0;1.9781,-.4649,0;3.6473,-1.2081,0;4.9344,-.0491,0;4.6254,-1.0001,0;5.9126,.1588,0;4.5743,1.6451,0;6.2216,1.1099,0;2.4781,1.0739,0;4.7214,-3.7485,0;4.6865,-2.7491,0;7.6456,-.0847,0;7.1352,1.5166,0;2.9781,-.4649,0;8.6358,-.2239,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;1.2124,.2828,0;1.4191,.9192,0;3.9575,.3001,0;3.8238,.9288,0;2.0304,-.9622,0;1.4891,-.5689,0;3.8346,-1.6716,0;3.2233,-1.473,0;4.4454,-.153,0;5.1206,-1.0697,0;5.93,-.3409,0;4.3243,2.0781,0;5.7325,1.0059,0;4.2217,-3.7659,0;4.7388,-4.2482,0;5.2211,-3.731,0;5.1862,-2.7316,0;4.1868,-2.7665,0;7.7151,.4104,0;7.576,-.5799,0;7.5682,1.2666,0;8.9437,.1701,0;2.6843,-.0604,0;
Duplicates	ChEBI5283_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5283_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5283_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5283_p7.sdf