CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16060_p7 (5372)

Formula C₁₉H₂₃N₂O

MW 295.4

InChIKey VXTDUGOBAOLMED-IIIBJOLDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

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 1.72

logP 3.1761

PSA 40.46

MR 93.6132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.44368

PM7_Total_Energy_ev -3302.22273

PM7_Electronic_Energy_ev -27184.55527

PM7_Dipole_Debye 4.88919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.486

PM7_LUMO_Energy_ev -3.465

PM7_COSMO_Area_square_ang 311.25

PM7_COSMO_Volue_cubic_ang 365.79

PM7_Electron_Affinity_ev 3.465

PM7_Ionization_Energy_ev 11.486

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -7.4755

PM7_Electronigativity_ev 7.4755

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 6.967098896646304

OPENEYE_Name [(1~{S},13~{R},14~{R},15~{E},17~{R})-15-ethylidene-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

SMILES c1ccc2c(c1)c3c([nH]2)C4CC5C(=CC)C[NH+]4C(C3)C5CO

Canonical_SMILES C/C=C1/C[N@@H+]2[C@H]3[C@@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO

InChI 1/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/p+1/fC19H23N2O/h21H/q+1

InChI_3D 1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/p+1/b11-2-/t13-,15+,17+,18-/m0/s1

AuxInfo 1/1/N:18,10,1,2,3,4,13,11,12,19,9,5,15,6,16,7,17,14,8,20,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s6;s9;;s8s13;s9s13;s15;s11s16;s10;s16;s7s8;s12s14s17;s19;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s22;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;5.3233,3.2887,0;6.2369,3.6954,0;3.2872,.4862,0;5.2188,2.2941,0;3.6008,3.4697,0;3.4962,2.4752,0;4.5143,3.8765,0;5.0097,.3051,0;4.2007,.8929,0;6.3414,4.6899,0;5.9883,-1.1457,0;1.6691,2.4752,0;4.3052,1.8874,0;6.5475,-1.9748,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;6.6414,3.4015,0;3.5668,.0716,0;2.9275,.1388,0;5.7176,2.329,0;5.3397,1.809,0;3.102,3.4348,0;3.4798,3.9549,0;3.444,1.9779,0;4.462,3.3792,0;4.6501,-.0422,0;4.6575,1.0963,0;6.8387,4.6377,0;5.8441,4.7422,0;6.3937,5.1872,0;6.4028,-.8661,0;5.5738,-1.4253,0;1.5652,2.9643,0;7.0463,-1.9399,0;4.3575,2.3847,0;

Duplicates ChEBI16060_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p7.sdf

Formula	C₁₉H₂₃N₂O
MW	295.4
InChIKey	VXTDUGOBAOLMED-IIIBJOLDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
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	1.72
logP	3.1761
PSA	40.46
MR	93.6132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.44368
PM7_Total_Energy_ev	-3302.22273
PM7_Electronic_Energy_ev	-27184.55527
PM7_Dipole_Debye	4.88919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.486
PM7_LUMO_Energy_ev	-3.465
PM7_COSMO_Area_square_ang	311.25
PM7_COSMO_Volue_cubic_ang	365.79
PM7_Electron_Affinity_ev	3.465
PM7_Ionization_Energy_ev	11.486
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-7.4755
PM7_Electronigativity_ev	7.4755
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	6.967098896646304
OPENEYE_Name	[(1~{S},13~{R},14~{R},15~{E},17~{R})-15-ethylidene-3-aza-17-azoniapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC5C(=CC)C[NH+]4C(C3)C5CO
Canonical_SMILES	C/C=C1/C[N@@H+]2[C@H]3[C@@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO
InChI	1/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/p+1/fC19H23N2O/h21H/q+1
InChI_3D	1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/p+1/b11-2-/t13-,15+,17+,18-/m0/s1
AuxInfo	1/1/N:18,10,1,2,3,4,13,11,12,19,9,5,15,6,16,7,17,14,8,20,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s6;s9;;s8s13;s9s13;s15;s11s16;s10;s16;s7s8;s12s14s17;s19;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s22;s21;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;5.3233,3.2887,0;6.2369,3.6954,0;3.2872,.4862,0;5.2188,2.2941,0;3.6008,3.4697,0;3.4962,2.4752,0;4.5143,3.8765,0;5.0097,.3051,0;4.2007,.8929,0;6.3414,4.6899,0;5.9883,-1.1457,0;1.6691,2.4752,0;4.3052,1.8874,0;6.5475,-1.9748,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;6.6414,3.4015,0;3.5668,.0716,0;2.9275,.1388,0;5.7176,2.329,0;5.3397,1.809,0;3.102,3.4348,0;3.4798,3.9549,0;3.444,1.9779,0;4.462,3.3792,0;4.6501,-.0422,0;4.6575,1.0963,0;6.8387,4.6377,0;5.8441,4.7422,0;6.3937,5.1872,0;6.4028,-.8661,0;5.5738,-1.4253,0;1.5652,2.9643,0;7.0463,-1.9399,0;4.3575,2.3847,0;
Duplicates	ChEBI16060_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p7.sdf