CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199077_p7 (2542023)

Formula C₁₈H₂₃N₂O

MW 283.39

InChIKey MBTVIQNLVDGUNC-NXVREVDENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.1191

PSA 26.56

MR 90.3957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.72854

PM7_Total_Energy_ev -3182.16123

PM7_Electronic_Energy_ev -24655.51092

PM7_Dipole_Debye 3.62836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.01

PM7_LUMO_Energy_ev -4.155

PM7_COSMO_Area_square_ang 315.28

PM7_COSMO_Volue_cubic_ang 353.97

PM7_Electron_Affinity_ev 4.155

PM7_Ionization_Energy_ev 12.01

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -8.0825

PM7_Electronigativity_ev 8.0825

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 8.316588956078931

OPENEYE_Name (3~{S})-3-(cyclohexylmethyl)-3,4-dihydro-2~{H}-pyrido[3,2-h][1,3]benzoxazin-3-ium

SMILES c1cc2ccc3c(c2nc1)OC[NH+](C3)CC4CCCCC4

Canonical_SMILES C1CCC(CC1)C[N@@H+]1COc2c(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/p+1/fC18H23N2O/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;9.742,2.1994,0;9.2393,1.3349,0;9.2497,3.0698,0;8.2341,1.3409,0;8.2445,3.0759,0;4.5328,-.9029,0;7.7316,2.2114,0;6.3865,1.092,0;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;10.1272,2.5181,0;10.1234,1.876,0;9.7084,1.1619,0;9.15,.8429,0;9.1663,3.5628,0;9.7209,3.2371,0;8.3189,.8481,0;7.7639,1.1709,0;7.7764,3.2515,0;8.3352,3.5676,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.3512,2.5359,0;6.7063,.7076,0;6.0667,1.4763,0;5.4233,-.3502,0;

Duplicates CHEMBL5199077_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p7.sdf

Formula	C₁₈H₂₃N₂O
MW	283.39
InChIKey	MBTVIQNLVDGUNC-NXVREVDENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.1191
PSA	26.56
MR	90.3957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.72854
PM7_Total_Energy_ev	-3182.16123
PM7_Electronic_Energy_ev	-24655.51092
PM7_Dipole_Debye	3.62836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.01
PM7_LUMO_Energy_ev	-4.155
PM7_COSMO_Area_square_ang	315.28
PM7_COSMO_Volue_cubic_ang	353.97
PM7_Electron_Affinity_ev	4.155
PM7_Ionization_Energy_ev	12.01
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-8.0825
PM7_Electronigativity_ev	8.0825
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	8.316588956078931
OPENEYE_Name	(3~{S})-3-(cyclohexylmethyl)-3,4-dihydro-2~{H}-pyrido[3,2-h][1,3]benzoxazin-3-ium
SMILES	c1cc2ccc3c(c2nc1)OC[NH+](C3)CC4CCCCC4
Canonical_SMILES	C1CCC(CC1)C[N@@H+]1COc2c(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/p+1/fC18H23N2O/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;9.742,2.1994,0;9.2393,1.3349,0;9.2497,3.0698,0;8.2341,1.3409,0;8.2445,3.0759,0;4.5328,-.9029,0;7.7316,2.2114,0;6.3865,1.092,0;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;10.1272,2.5181,0;10.1234,1.876,0;9.7084,1.1619,0;9.15,.8429,0;9.1663,3.5628,0;9.7209,3.2371,0;8.3189,.8481,0;7.7639,1.1709,0;7.7764,3.2515,0;8.3352,3.5676,0;5.002,-1.0756,0;4.4437,-1.3949,0;7.3512,2.5359,0;6.7063,.7076,0;6.0667,1.4763,0;5.4233,-.3502,0;
Duplicates	CHEMBL5199077_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199077_p7.sdf