CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00344_p0 (327)

Formula C₁₉H₂₁N

MW 263.38

InChIKey BWPIARFWQZKAIA-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 4

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 1

XLogP3 0

XLogP 5.05

logP 4.6928

PSA 12.03

MR 86.8527

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.6566

PM7_Total_Energy_ev -2802.68273

PM7_Electronic_Energy_ev -21451.5751

PM7_Dipole_Debye 1.88294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 311.15

PM7_COSMO_Volue_cubic_ang 349.77

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.509439184376113

OPENEYE_Name ~{N}-methyl-3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine

SMILES c1ccc2c(c1)C=Cc3ccccc3C2CCCNC

Canonical_SMILES CNCCC[C@@H]1c2ccccc2C=Cc2c1cccc2

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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3

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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,18,5,6,7,8,17,13,14,19,9,10,11,12,15,20/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;s9;s10d13;s11s12;;s15;s17;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;5.4563,-5.6513,0;3.9403,-2.38,0;4.5664,-3.1597,0;5.1924,-3.9395,0;5.8185,-4.7192,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;2.535,-1.408,0;5.9223,-5.8324,0;4.9903,-5.4702,0;5.2752,-6.1173,0;4.3301,-2.0669,0;3.5504,-2.693,0;4.9562,-2.8467,0;4.1765,-3.4728,0;5.5823,-3.6264,0;4.8026,-4.2525,0;6.3127,-4.643,0;

Duplicates DB00344_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p0.sdf

Formula	C₁₉H₂₁N
MW	263.38
InChIKey	BWPIARFWQZKAIA-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	4
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	1
XLogP3	0
XLogP	5.05
logP	4.6928
PSA	12.03
MR	86.8527
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.6566
PM7_Total_Energy_ev	-2802.68273
PM7_Electronic_Energy_ev	-21451.5751
PM7_Dipole_Debye	1.88294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	311.15
PM7_COSMO_Volue_cubic_ang	349.77
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.509439184376113
OPENEYE_Name	~{N}-methyl-3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
SMILES	c1ccc2c(c1)C=Cc3ccccc3C2CCCNC
Canonical_SMILES	CNCCC[C@@H]1c2ccccc2C=Cc2c1cccc2
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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,18,5,6,7,8,17,13,14,19,9,10,11,12,15,20/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;s9;s10d13;s11s12;;s15;s17;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;5.4563,-5.6513,0;3.9403,-2.38,0;4.5664,-3.1597,0;5.1924,-3.9395,0;5.8185,-4.7192,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;2.535,-1.408,0;5.9223,-5.8324,0;4.9903,-5.4702,0;5.2752,-6.1173,0;4.3301,-2.0669,0;3.5504,-2.693,0;4.9562,-2.8467,0;4.1765,-3.4728,0;5.5823,-3.6264,0;4.8026,-4.2525,0;6.3127,-4.643,0;
Duplicates	DB00344_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00344_p0.sdf