CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12251 (10003)

Formula C₂₀H₂₁NO₂

MW 307.39

InChIKey MYCMTMIGRXJNSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.4052

PSA 31.35

MR 93.953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.17162

PM7_Total_Energy_ev -3515.81619

PM7_Electronic_Energy_ev -27431.3381

PM7_Dipole_Debye 2.04627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 337.95

PM7_COSMO_Volue_cubic_ang 391.39

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.9661065317328568

OPENEYE_Name 1-benzyl-3-ethyl-6,7-dimethoxy-isoquinoline

SMILES c1ccc(cc1)Cc2c3cc(c(cc3cc(n2)CC)OC)OC

Canonical_SMILES CCc1cc2cc(OC)c(cc2c(n1)Cc1ccccc1)OC

InChI 1/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3

InChI_3D 1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3

AuxInfo 1/0/N:16,17,18,20,1,2,3,4,5,19,8,6,7,11,9,14,10,15,12,13,21,22,23/E:(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s8;d7s9;d4s5;s6;s7d12;d8;s10;;;;s11s15;s14s16;s14d15;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:2.6242,5.5229,0;3.4902,5.0229,0;1.7552,5.0279,0;3.4873,4.0177,0;1.7523,4.0227,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;2.6183,3.5125,0;;0,1.0089,0;3.4805,-.0073,0;2.6125,1.5125,0;3.8389,-1.3754,0;-.8638,-1.5013,0;-1.732,1.0038,0;2.6154,2.5125,0;4.3437,-.5122,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6256,6.0229,0;3.9236,5.2722,0;1.3233,5.2798,0;3.9203,3.7677,0;1.3178,3.7753,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.2705,-1.6278,0;3.4072,-1.1229,0;3.5864,-1.807,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;3.1154,2.511,0;2.1154,2.514,0;4.7753,-.7646,0;4.5961,-.0806,0;

Duplicates DB12251

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12251.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12251.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12251.sdf

Formula	C₂₀H₂₁NO₂
MW	307.39
InChIKey	MYCMTMIGRXJNSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.4052
PSA	31.35
MR	93.953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.17162
PM7_Total_Energy_ev	-3515.81619
PM7_Electronic_Energy_ev	-27431.3381
PM7_Dipole_Debye	2.04627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	337.95
PM7_COSMO_Volue_cubic_ang	391.39
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.9661065317328568
OPENEYE_Name	1-benzyl-3-ethyl-6,7-dimethoxy-isoquinoline
SMILES	c1ccc(cc1)Cc2c3cc(c(cc3cc(n2)CC)OC)OC
Canonical_SMILES	CCc1cc2cc(OC)c(cc2c(n1)Cc1ccccc1)OC
InChI	1/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3
InChI_3D	1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3
AuxInfo	1/0/N:16,17,18,20,1,2,3,4,5,19,8,6,7,11,9,14,10,15,12,13,21,22,23/E:(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s8;d7s9;d4s5;s6;s7d12;d8;s10;;;;s11s15;s14s16;s14d15;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:2.6242,5.5229,0;3.4902,5.0229,0;1.7552,5.0279,0;3.4873,4.0177,0;1.7523,4.0227,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;2.6183,3.5125,0;;0,1.0089,0;3.4805,-.0073,0;2.6125,1.5125,0;3.8389,-1.3754,0;-.8638,-1.5013,0;-1.732,1.0038,0;2.6154,2.5125,0;4.3437,-.5122,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6256,6.0229,0;3.9236,5.2722,0;1.3233,5.2798,0;3.9203,3.7677,0;1.3178,3.7753,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.2705,-1.6278,0;3.4072,-1.1229,0;3.5864,-1.807,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;3.1154,2.511,0;2.1154,2.514,0;4.7753,-.7646,0;4.5961,-.0806,0;
Duplicates	DB12251
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12251.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12251.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12251.sdf