CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00434_p7 (441)

Formula C₂₁H₂₂N

MW 288.41

InChIKey JJCFRYNCJDLXIK-JSMHPEQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.85

PSA 4.44

MR 99.6427

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.36078

PM7_Total_Energy_ev -3055.385

PM7_Electronic_Energy_ev -25371.96544

PM7_Dipole_Debye 15.19071

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.327

PM7_LUMO_Energy_ev -3.632

PM7_COSMO_Area_square_ang 315.13

PM7_COSMO_Volue_cubic_ang 378.99

PM7_Electron_Affinity_ev 3.632

PM7_Ionization_Energy_ev 11.327

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -7.4795

PM7_Electronigativity_ev 7.4795

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 7.270035120207927

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

SMILES c1ccc2c(c1)C=Cc3ccccc3C2=C4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CC/C(=C/2c3ccccc3C=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/p+1/fC21H22N/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates DB00434_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p7.sdf

Formula	C₂₁H₂₂N
MW	288.41
InChIKey	JJCFRYNCJDLXIK-JSMHPEQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.85
PSA	4.44
MR	99.6427
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.36078
PM7_Total_Energy_ev	-3055.385
PM7_Electronic_Energy_ev	-25371.96544
PM7_Dipole_Debye	15.19071
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.327
PM7_LUMO_Energy_ev	-3.632
PM7_COSMO_Area_square_ang	315.13
PM7_COSMO_Volue_cubic_ang	378.99
PM7_Electron_Affinity_ev	3.632
PM7_Ionization_Energy_ev	11.327
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-7.4795
PM7_Electronigativity_ev	7.4795
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	7.270035120207927
OPENEYE_Name	1-methyl-4-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-ium
SMILES	c1ccc2c(c1)C=Cc3ccccc3C2=C4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CC/C(=C/2c3ccccc3C=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/p+1/fC21H22N/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	DB00434_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00434_p7.sdf