CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192327 (2534703)

Formula C₁₈H₂₅N₃O₂

MW 315.41

InChIKey FBDFURRPNPSSJR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.0661

PSA 57.5

MR 100.115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.69798

PM7_Total_Energy_ev -3697.0003

PM7_Electronic_Energy_ev -31368.05543

PM7_Dipole_Debye 7.2939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.002

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 323.56

PM7_COSMO_Volue_cubic_ang 396.31

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 8.002

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.104

PM7_Electronigativity_ev 4.104

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 2.160443304258594

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

SMILES c1cc2c3c(cn2C)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)cn(c3ccc2)C)C

InChI 1/C18H25N3O2/c1-11(2)17-18(23)19-13(10-22)8-12-9-20(3)14-6-5-7-15(16(12)14)21(17)4/h5-7,9,11,13,17,22H,8,10H2,1-4H3,(H,19,23)/f/h19H

InChI_3D 1S/C18H25N3O2/c1-11(2)17-18(23)19-13(10-22)8-12-9-20(3)14-6-5-7-15(16(12)14)21(17)4/h5-7,9,11,13,17,22H,8,10H2,1-4H3,(H,19,23)/t13-,17-/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,10,4,17,18,6,12,7,8,5,11,9,20,19,21,23,22/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9;s10;;;;;s12;s11s13s14;s4s7s15;s9s12;s8s11s16;d9;s17;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s23;/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;-1.2601,-2.9921,0;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;-1.1056,-3.4677,0;-1.4146,-2.5166,0;-1.7356,-3.1466,0;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;4.2801,-2.518,0;6.0441,-3.9661,0;

Duplicates CHEMBL5192327

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192327.sdf

Formula	C₁₈H₂₅N₃O₂
MW	315.41
InChIKey	FBDFURRPNPSSJR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.0661
PSA	57.5
MR	100.115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.69798
PM7_Total_Energy_ev	-3697.0003
PM7_Electronic_Energy_ev	-31368.05543
PM7_Dipole_Debye	7.2939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.002
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	323.56
PM7_COSMO_Volue_cubic_ang	396.31
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	8.002
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.104
PM7_Electronigativity_ev	4.104
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	2.160443304258594
OPENEYE_Name	(10~{S},13~{S})-13-(hydroxymethyl)-10-isopropyl-3,9-dimethyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one
SMILES	c1cc2c3c(cn2C)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)cn(c3ccc2)C)C
InChI	1/C18H25N3O2/c1-11(2)17-18(23)19-13(10-22)8-12-9-20(3)14-6-5-7-15(16(12)14)21(17)4/h5-7,9,11,13,17,22H,8,10H2,1-4H3,(H,19,23)/f/h19H
InChI_3D	1S/C18H25N3O2/c1-11(2)17-18(23)19-13(10-22)8-12-9-20(3)14-6-5-7-15(16(12)14)21(17)4/h5-7,9,11,13,17,22H,8,10H2,1-4H3,(H,19,23)/t13-,17-/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,10,4,17,18,6,12,7,8,5,11,9,20,19,21,23,22/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9;s10;;;;;s12;s11s13s14;s4s7s15;s9s12;s8s11s16;d9;s17;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s23;/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;-1.2601,-2.9921,0;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;-1.1056,-3.4677,0;-1.4146,-2.5166,0;-1.7356,-3.1466,0;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;4.2801,-2.518,0;6.0441,-3.9661,0;
Duplicates	CHEMBL5192327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192327.sdf