CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00434_p0 (440)

Formula C₂₁H₂₁N

MW 287.4

InChIKey JJCFRYNCJDLXIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.6358

PSA 3.24

MR 98.68

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.7285

PM7_Total_Energy_ev -3047.99997

PM7_Electronic_Energy_ev -24897.98311

PM7_Dipole_Debye 1.6926

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 313.8

PM7_COSMO_Volue_cubic_ang 373.83

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.4066782608695654

OPENEYE_Name 1-methyl-4-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

SMILES c1ccc2c(c1)C=Cc3ccccc3C2=C4CCN(CC4)C

Canonical_SMILES CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1

InChI 1/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3

InChI_3D 1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,13,14,17,18,19,20,9,10,16,11,12,15,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/rA:43nCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;d15;s16;s16;s17;s18;;s19s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:2.8401,-2.7779,0;-2.8212,-2.7958,0;2.6131,-1.7932,0;-2.6067,-1.8135,0;2.0994,-3.4644,0;-2.0776,-3.4758,0;1.6454,-1.4948,0;-1.6485,-1.511,0;1.1385,-3.1701,0;-1.1236,-3.1667,0;.9115,-2.1854,0;-.909,-2.1842,0;.5057,-3.9606,0;-.4984,-3.9576,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;3.318,-2.9249,0;-3.2978,-2.9472,0;2.9793,-1.4527,0;-2.9759,-1.4763,0;2.211,-3.9518,0;-2.1836,-3.9644,0;1.5324,-1.0078,0;-1.5411,-1.0226,0;.7216,-4.4116,0;-.717,-4.4073,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates DB00434_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p0.sdf

Formula	C₂₁H₂₁N
MW	287.4
InChIKey	JJCFRYNCJDLXIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.6358
PSA	3.24
MR	98.68
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.7285
PM7_Total_Energy_ev	-3047.99997
PM7_Electronic_Energy_ev	-24897.98311
PM7_Dipole_Debye	1.6926
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	313.8
PM7_COSMO_Volue_cubic_ang	373.83
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.4066782608695654
OPENEYE_Name	1-methyl-4-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
SMILES	c1ccc2c(c1)C=Cc3ccccc3C2=C4CCN(CC4)C
Canonical_SMILES	CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1
InChI	1/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
InChI_3D	1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,13,14,17,18,19,20,9,10,16,11,12,15,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/rA:43nCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;s11s12;d15;s16;s16;s17;s18;;s19s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:2.8401,-2.7779,0;-2.8212,-2.7958,0;2.6131,-1.7932,0;-2.6067,-1.8135,0;2.0994,-3.4644,0;-2.0776,-3.4758,0;1.6454,-1.4948,0;-1.6485,-1.511,0;1.1385,-3.1701,0;-1.1236,-3.1667,0;.9115,-2.1854,0;-.909,-2.1842,0;.5057,-3.9606,0;-.4984,-3.9576,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;3.318,-2.9249,0;-3.2978,-2.9472,0;2.9793,-1.4527,0;-2.9759,-1.4763,0;2.211,-3.9518,0;-2.1836,-3.9644,0;1.5324,-1.0078,0;-1.5411,-1.0226,0;.7216,-4.4116,0;-.717,-4.4073,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	DB00434_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p0.sdf