CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199077_p0 (2542022)

Formula C₁₈H₂₂N₂O

MW 282.38

InChIKey MBTVIQNLVDGUNC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.9049

PSA 25.36

MR 89.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.11874

PM7_Total_Energy_ev -3174.98564

PM7_Electronic_Energy_ev -24220.6761

PM7_Dipole_Debye 3.41417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 314.9

PM7_COSMO_Volue_cubic_ang 351.53

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 2.8300699738903394

OPENEYE_Name (3~{S})-3-(cyclohexylmethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine

SMILES c1cc2ccc3c(c2nc1)OCN(C3)CC4CCCCC4

Canonical_SMILES C1CCC(CC1)CN1COc2c(C1)ccc1c2nccc1

InChI 1/C18H22N2O/c1-2-5-14(6-3-1)11-20-12-16-9-8-15-7-4-10-19-17(15)18(16)21-13-20/h4,7-10,14H,1-3,5-6,11-13H2

InChI_3D 1S/C18H22N2O/c1-2-5-14(6-3-1)11-20-12-16-9-8-15-7-4-10-19-17(15)18(16)21-13-20/h4,7-10,14H,1-3,5-6,11-13H2

AuxInfo 1/0/N:11,12,13,1,14,15,2,3,4,5,18,10,16,17,6,7,8,9,19,20,21/E:(2,3)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2s3;s4;d6;d7s8;s7;;s11;s11;s12;s13;;s14s15;s17;d5s8;s10s16s18;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5383,.8534,0;9.3241,-1.3387,0;8.3834,-1.6781,0;9.5062,-.3554,0;7.6171,-1.0276,0;8.7398,.2951,0;4.5328,-.9029,0;7.7914,-.0377,0;6.0414,-.0312,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;.2453,-1.3051,0;4.4516,1.3458,0;5.0086,1.0233,0;9.8241,-1.342,0;9.4086,-1.8315,0;8.6318,-2.112,0;7.9989,-1.9977,0;9.759,.076,0;9.9747,-.5299,0;7.3655,-1.4597,0;7.1475,-.8558,0;8.494,.7305,0;9.1253,.6136,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.7083,.4554,0;6.0395,-.5312,0;6.0432,.4688,0;

Duplicates CHEMBL5199077_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p0.sdf

Formula	C₁₈H₂₂N₂O
MW	282.38
InChIKey	MBTVIQNLVDGUNC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.9049
PSA	25.36
MR	89.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.11874
PM7_Total_Energy_ev	-3174.98564
PM7_Electronic_Energy_ev	-24220.6761
PM7_Dipole_Debye	3.41417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	314.9
PM7_COSMO_Volue_cubic_ang	351.53
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	2.8300699738903394
OPENEYE_Name	(3~{S})-3-(cyclohexylmethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
SMILES	c1cc2ccc3c(c2nc1)OCN(C3)CC4CCCCC4
Canonical_SMILES	C1CCC(CC1)CN1COc2c(C1)ccc1c2nccc1
InChI	1/C18H22N2O/c1-2-5-14(6-3-1)11-20-12-16-9-8-15-7-4-10-19-17(15)18(16)21-13-20/h4,7-10,14H,1-3,5-6,11-13H2
InChI_3D	1S/C18H22N2O/c1-2-5-14(6-3-1)11-20-12-16-9-8-15-7-4-10-19-17(15)18(16)21-13-20/h4,7-10,14H,1-3,5-6,11-13H2
AuxInfo	1/0/N:11,12,13,1,14,15,2,3,4,5,18,10,16,17,6,7,8,9,19,20,21/E:(2,3)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2s3;s4;d6;d7s8;s7;;s11;s11;s12;s13;;s14s15;s17;d5s8;s10s16s18;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5383,.8534,0;9.3241,-1.3387,0;8.3834,-1.6781,0;9.5062,-.3554,0;7.6171,-1.0276,0;8.7398,.2951,0;4.5328,-.9029,0;7.7914,-.0377,0;6.0414,-.0312,0;1.5058,-.8814,0;5.0414,-.0275,0;3.5212,-.8973,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;.2453,-1.3051,0;4.4516,1.3458,0;5.0086,1.0233,0;9.8241,-1.342,0;9.4086,-1.8315,0;8.6318,-2.112,0;7.9989,-1.9977,0;9.759,.076,0;9.9747,-.5299,0;7.3655,-1.4597,0;7.1475,-.8558,0;8.494,.7305,0;9.1253,.6136,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.7083,.4554,0;6.0395,-.5312,0;6.0432,.4688,0;
Duplicates	CHEMBL5199077_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p0.sdf