CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00540_p0 (575)

Formula C₁₉H₂₁N

MW 263.38

InChIKey PHVGLTMQBUFIQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.2173

PSA 12.03

MR 86.0607

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.55884

PM7_Total_Energy_ev -2802.75589

PM7_Electronic_Energy_ev -21601.65253

PM7_Dipole_Debye 2.44692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 307.98

PM7_COSMO_Volue_cubic_ang 350.27

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.2385071221900734

OPENEYE_Name ~{N}-methyl-3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

SMILES c1ccc2c(c1)C(=CCCNC)c3ccccc3CC2

Canonical_SMILES CNCCC=C1c2ccccc2CCc2c1cccc2

InChI 1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3

InChI_3D 1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3

AuxInfo 1/0/N:17,3,4,1,2,18,7,8,5,6,14,15,16,19,11,12,9,10,13,20/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(17,18)/rA:41nCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12s15;;s14;s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:.2313,-.9837,0;5.451,-.9405,0;;5.6612,.0428,0;1.2003,-1.2778,0;4.4941,-1.2472,0;.7377,.6898,0;4.9146,.7195,0;1.9312,-.584,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;5.4613,-5.254,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4569,-4.254,0;-.1333,-1.3258,0;5.8217,-1.276,0;-.4785,.1449,0;6.1371,.1963,0;1.3154,-1.7644,0;4.3889,-1.736,0;.6239,1.1767,0;5.0185,1.2086,0;2.4204,-3.0173,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;5.9613,-5.2518,0;4.9613,-5.2562,0;5.4635,-5.754,0;3.9686,-2.8275,0;3.4724,-3.6957,0;4.8368,-3.3237,0;4.3406,-4.1919,0;5.8888,-4.0021,0;

Duplicates DB00540_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p0.sdf

Formula	C₁₉H₂₁N
MW	263.38
InChIKey	PHVGLTMQBUFIQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.2173
PSA	12.03
MR	86.0607
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.55884
PM7_Total_Energy_ev	-2802.75589
PM7_Electronic_Energy_ev	-21601.65253
PM7_Dipole_Debye	2.44692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	307.98
PM7_COSMO_Volue_cubic_ang	350.27
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.2385071221900734
OPENEYE_Name	~{N}-methyl-3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILES	c1ccc2c(c1)C(=CCCNC)c3ccccc3CC2
Canonical_SMILES	CNCCC=C1c2ccccc2CCc2c1cccc2
InChI	1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
InChI_3D	1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
AuxInfo	1/0/N:17,3,4,1,2,18,7,8,5,6,14,15,16,19,11,12,9,10,13,20/E:(2,3)(4,5)(7,8)(9,10)(12,13)(15,16)(17,18)/rA:41nCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12s15;;s14;s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:.2313,-.9837,0;5.451,-.9405,0;;5.6612,.0428,0;1.2003,-1.2778,0;4.4941,-1.2472,0;.7377,.6898,0;4.9146,.7195,0;1.9312,-.584,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;5.4613,-5.254,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4569,-4.254,0;-.1333,-1.3258,0;5.8217,-1.276,0;-.4785,.1449,0;6.1371,.1963,0;1.3154,-1.7644,0;4.3889,-1.736,0;.6239,1.1767,0;5.0185,1.2086,0;2.4204,-3.0173,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;5.9613,-5.2518,0;4.9613,-5.2562,0;5.4635,-5.754,0;3.9686,-2.8275,0;3.4724,-3.6957,0;4.8368,-3.3237,0;4.3406,-4.1919,0;5.8888,-4.0021,0;
Duplicates	DB00540_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00540_p0.sdf