CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111184_p0 (12154)

Formula C₁₉H₂₂N₂O

MW 294.4

InChIKey GZXNMNCAWGIAAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.0954

PSA 15.71

MR 96.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.45488

PM7_Total_Energy_ev -3296.9941

PM7_Electronic_Energy_ev -27260.69299

PM7_Dipole_Debye 1.9236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.863

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 311.17

PM7_COSMO_Volue_cubic_ang 370.57

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 7.863

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -3.86

PM7_Electronigativity_ev 3.86

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 1.8610542093429927

OPENEYE_Name (2~{S},5~{S},7~{S})-19-methoxy-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene

SMILES c1ccc2c(c1)Cc3cccc(c3N4C2CN(CC4)C)OC

Canonical_SMILES COc1cccc2c1N1CCN(C[C@@H]1c1c(C2)cccc1)C

InChI 1/C19H22N2O/c1-20-10-11-21-17(13-20)16-8-4-3-6-14(16)12-15-7-5-9-18(22-2)19(15)21/h3-9,17H,10-13H2,1-2H3

InChI_3D 1S/C19H22N2O/c1-20-10-11-21-17(13-20)16-8-4-3-6-14(16)12-15-7-5-9-18(22-2)19(15)21/h3-9,17H,10-13H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,4,6,5,7,15,14,13,16,8,10,9,17,12,11,21,20,22/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;d7s11;s8s10;;s14;;s9s16;;;s11s14s17;s15s16s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;-.2319,.986,0;5.2314,.0433,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;5.4423,1.0288,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;4.6939,1.7071,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;1.597,4.7828,0;6.0085,3.7281,0;3.1091,2.183,0;2.0986,3.9177,0;5.0575,3.4189,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;5.9182,1.1822,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;1.1644,4.532,0;1.3462,5.2153,0;2.0295,5.0336,0;6.1631,3.2526,0;5.8539,4.2036,0;6.484,3.8827,0;

Duplicates CHEMBL111184_p0;CHEMBL113238_p0;CHEMBL324270_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p0.sdf

Formula	C₁₉H₂₂N₂O
MW	294.4
InChIKey	GZXNMNCAWGIAAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.0954
PSA	15.71
MR	96.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.45488
PM7_Total_Energy_ev	-3296.9941
PM7_Electronic_Energy_ev	-27260.69299
PM7_Dipole_Debye	1.9236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.863
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	311.17
PM7_COSMO_Volue_cubic_ang	370.57
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	7.863
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-3.86
PM7_Electronigativity_ev	3.86
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	1.8610542093429927
OPENEYE_Name	(2~{S},5~{S},7~{S})-19-methoxy-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene
SMILES	c1ccc2c(c1)Cc3cccc(c3N4C2CN(CC4)C)OC
Canonical_SMILES	COc1cccc2c1N1CCN(C[C@@H]1c1c(C2)cccc1)C
InChI	1/C19H22N2O/c1-20-10-11-21-17(13-20)16-8-4-3-6-14(16)12-15-7-5-9-18(22-2)19(15)21/h3-9,17H,10-13H2,1-2H3
InChI_3D	1S/C19H22N2O/c1-20-10-11-21-17(13-20)16-8-4-3-6-14(16)12-15-7-5-9-18(22-2)19(15)21/h3-9,17H,10-13H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,4,6,5,7,15,14,13,16,8,10,9,17,12,11,21,20,22/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;d7s11;s8s10;;s14;;s9s16;;;s11s14s17;s15s16s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;-.2319,.986,0;5.2314,.0433,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;5.4423,1.0288,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;4.6939,1.7071,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;1.597,4.7828,0;6.0085,3.7281,0;3.1091,2.183,0;2.0986,3.9177,0;5.0575,3.4189,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;5.9182,1.1822,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;1.1644,4.532,0;1.3462,5.2153,0;2.0295,5.0336,0;6.1631,3.2526,0;5.8539,4.2036,0;6.484,3.8827,0;
Duplicates	CHEMBL111184_p0;CHEMBL113238_p0;CHEMBL324270_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p0.sdf