CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192686 (106257)

Formula C₁₇H₂₃N₃O₂

MW 301.39

InChIKey LUZOFMGZMUZSSK-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.0557

PSA 68.36

MR 95.2132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.37328

PM7_Total_Energy_ev -3547.26359

PM7_Electronic_Energy_ev -29165.62205

PM7_Dipole_Debye 6.55659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 306.21

PM7_COSMO_Volue_cubic_ang 374.6

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.211

PM7_Electronigativity_ev 4.211

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.2687462896622312

OPENEYE_Name (10~{S},13~{S})-13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one

SMILES c1cc2c3c(c[nH]2)CC(NC(=O)C(N(c3c1)C)C(C)C)CO

Canonical_SMILES OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3ccc2)C

InChI 1/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,10,4,16,17,6,12,7,8,5,11,9,18,19,20,22,21/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9;s10;;;;s12;s11s13s14;s4s7;s9s12;s8s11s15;d9;s16;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s22;/rC:;-.5,-.866,0;.7589,-.0169,0;.5,-3.2709,0;1,-1.7321,0;1.309,-2.6831,0;0,-1.7321,0;1.3746,-.8049,0;3.8514,-1.3313,0;2.1571,-3.213,0;3.2357,-.5433,0;3.1473,-3.0739,0;3.012,2.1976,0;4.09,1.2823,0;2.1184,.6549,0;4.729,-3.8226,0;3.0933,1.2009,0;-.309,-2.6831,0;3.8165,-2.3307,0;2.2576,-.3354,0;4.8024,-1.0223,0;5.6329,-4.2505,0;-.25,.433,0;-1,-.866,0;.9462,.4467,0;.5,-3.7709,0;2.3657,-3.6674,0;1.7816,-3.5432,0;3.7014,-.3614,0;3.072,-3.5681,0;3.5103,2.2383,0;2.5136,2.1569,0;2.9713,2.6959,0;4.0493,1.7806,0;4.1307,.7839,0;4.5884,1.3229,0;1.6232,.5853,0;2.6135,.7245,0;2.0488,1.15,0;4.943,-3.3707,0;4.5151,-4.2746,0;2.595,1.1602,0;-.7845,-2.8376,0;4.2801,-2.518,0;6.0441,-3.9661,0;

Duplicates ChEBI192686

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192686.sdf

Formula	C₁₇H₂₃N₃O₂
MW	301.39
InChIKey	LUZOFMGZMUZSSK-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.0557
PSA	68.36
MR	95.2132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.37328
PM7_Total_Energy_ev	-3547.26359
PM7_Electronic_Energy_ev	-29165.62205
PM7_Dipole_Debye	6.55659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	306.21
PM7_COSMO_Volue_cubic_ang	374.6
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.211
PM7_Electronigativity_ev	4.211
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.2687462896622312
OPENEYE_Name	(10~{S},13~{S})-13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one
SMILES	c1cc2c3c(c[nH]2)CC(NC(=O)C(N(c3c1)C)C(C)C)CO
Canonical_SMILES	OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3ccc2)C
InChI	1/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,10,4,16,17,6,12,7,8,5,11,9,18,19,20,22,21/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9;s10;;;;s12;s11s13s14;s4s7;s9s12;s8s11s15;d9;s16;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s22;/rC:;-.5,-.866,0;.7589,-.0169,0;.5,-3.2709,0;1,-1.7321,0;1.309,-2.6831,0;0,-1.7321,0;1.3746,-.8049,0;3.8514,-1.3313,0;2.1571,-3.213,0;3.2357,-.5433,0;3.1473,-3.0739,0;3.012,2.1976,0;4.09,1.2823,0;2.1184,.6549,0;4.729,-3.8226,0;3.0933,1.2009,0;-.309,-2.6831,0;3.8165,-2.3307,0;2.2576,-.3354,0;4.8024,-1.0223,0;5.6329,-4.2505,0;-.25,.433,0;-1,-.866,0;.9462,.4467,0;.5,-3.7709,0;2.3657,-3.6674,0;1.7816,-3.5432,0;3.7014,-.3614,0;3.072,-3.5681,0;3.5103,2.2383,0;2.5136,2.1569,0;2.9713,2.6959,0;4.0493,1.7806,0;4.1307,.7839,0;4.5884,1.3229,0;1.6232,.5853,0;2.6135,.7245,0;2.0488,1.15,0;4.943,-3.3707,0;4.5151,-4.2746,0;2.595,1.1602,0;-.7845,-2.8376,0;4.2801,-2.518,0;6.0441,-3.9661,0;
Duplicates	ChEBI192686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192686.sdf