CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111184_p7 (12155)

Formula C₁₉H₂₃N₂O

MW 295.4

InChIKey GZXNMNCAWGIAAW-NMZIURDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.3096

PSA 16.91

MR 97.6547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.09712

PM7_Total_Energy_ev -3304.40178

PM7_Electronic_Energy_ev -27479.59789

PM7_Dipole_Debye 12.5441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.042

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 317.51

PM7_COSMO_Volue_cubic_ang 374.5

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 11.042

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -7.3525

PM7_Electronigativity_ev 7.3525

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 7.326095168722049

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

SMILES c1ccc2c(c1)Cc3cccc(c3N4C2C[NH+](CC4)C)OC

Canonical_SMILES COc1cccc2c1N1CC[N@@H+](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/p+1/fC19H23N2O/h20H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,6,5,7,15,14,13,16,8,10,9,17,12,11,21,20,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.4532,4.5137,0;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;.2829,4.0436,0;.6235,4.9838,0;-.0169,4.684,0;6.1631,3.2526,0;5.8539,4.2036,0;6.484,3.8827,0;2.1843,4.4103,0;

Duplicates CHEMBL111184_p7;CHEMBL113238_p7;CHEMBL324270_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p7.sdf

Formula	C₁₉H₂₃N₂O
MW	295.4
InChIKey	GZXNMNCAWGIAAW-NMZIURDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.3096
PSA	16.91
MR	97.6547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.09712
PM7_Total_Energy_ev	-3304.40178
PM7_Electronic_Energy_ev	-27479.59789
PM7_Dipole_Debye	12.5441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.042
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	317.51
PM7_COSMO_Volue_cubic_ang	374.5
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	11.042
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-7.3525
PM7_Electronigativity_ev	7.3525
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	7.326095168722049
OPENEYE_Name	(2~{S},5~{S},7~{S})-19-methoxy-5-methyl-2-aza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene
SMILES	c1ccc2c(c1)Cc3cccc(c3N4C2C[NH+](CC4)C)OC
Canonical_SMILES	COc1cccc2c1N1CC[N@@H+](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/p+1/fC19H23N2O/h20H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,6,5,7,15,14,13,16,8,10,9,17,12,11,21,20,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.4532,4.5137,0;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;.2829,4.0436,0;.6235,4.9838,0;-.0169,4.684,0;6.1631,3.2526,0;5.8539,4.2036,0;6.484,3.8827,0;2.1843,4.4103,0;
Duplicates	CHEMBL111184_p7;CHEMBL113238_p7;CHEMBL324270_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111184_p7.sdf