CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16060_p0 (5371)

Formula C₁₉H₂₂N₂O

MW 294.4

InChIKey VXTDUGOBAOLMED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.9619

PSA 39.26

MR 92.6505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.7544

PM7_Total_Energy_ev -3294.75115

PM7_Electronic_Energy_ev -26727.75139

PM7_Dipole_Debye 2.40717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.143

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 309.61

PM7_COSMO_Volue_cubic_ang 362.65

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 8.143

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.0895

PM7_Electronigativity_ev 4.0895

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.062909861847786

OPENEYE_Name [(1~{S},13~{R},14~{R},15~{E},17~{R})-15-ethylidene-3,17-diazapentacyclo[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)CN4C(C3)C5CO

Canonical_SMILES C/C=C1/CN2[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

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/b11-2-/t13-,15+,17+,18-/m0/s1

AuxInfo 1/0/N:18,10,1,2,3,4,13,11,12,19,9,5,15,6,16,7,17,14,8,20,21,22/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI16060_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p0.sdf

Formula	C₁₉H₂₂N₂O
MW	294.4
InChIKey	VXTDUGOBAOLMED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.9619
PSA	39.26
MR	92.6505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.7544
PM7_Total_Energy_ev	-3294.75115
PM7_Electronic_Energy_ev	-26727.75139
PM7_Dipole_Debye	2.40717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.143
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	309.61
PM7_COSMO_Volue_cubic_ang	362.65
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	8.143
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.0895
PM7_Electronigativity_ev	4.0895
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.062909861847786
OPENEYE_Name	[(1~{S},13~{R},14~{R},15~{E},17~{R})-15-ethylidene-3,17-diazapentacyclo[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)CN4C(C3)C5CO
Canonical_SMILES	C/C=C1/CN2[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
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/b11-2-/t13-,15+,17+,18-/m0/s1
AuxInfo	1/0/N:18,10,1,2,3,4,13,11,12,19,9,5,15,6,16,7,17,14,8,20,21,22/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI16060_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16060_p0.sdf