CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13502_p7 (11263)

Formula C₂₁H₂₈N

MW 294.46

InChIKey QIHLUZAFSSMXHQ-ZYIWMWCYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 5.76

logP 5.0191

PSA 4.44

MR 99.9317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.51158

PM7_Total_Energy_ev -3137.37085

PM7_Electronic_Energy_ev -27457.22987

PM7_Dipole_Debye 10.6751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.963

PM7_LUMO_Energy_ev -3.323

PM7_COSMO_Area_square_ang 331.13

PM7_COSMO_Volue_cubic_ang 403.23

PM7_Electron_Affinity_ev 3.323

PM7_Ionization_Energy_ev 11.963

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -7.643

PM7_Electronigativity_ev 7.643

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 6.761047337962963

OPENEYE_Name 1-~{tert}-butyl-4,4-diphenyl-piperidin-1-ium

SMILES c1ccc(cc1)C2(CC[NH+](CC2)C(C)(C)C)c3ccccc3

Canonical_SMILES CC([NH+]1CCC(CC1)(c1ccccc1)c1ccccc1)(C)C

InChI 1/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3/p+1/fC21H28N/h22H/q+1

InChI_3D 1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3/p+1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,21,17,22/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s12s13s14;;;;s18s19s20;s15s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:2.4144,-2.883,0;-2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;1.1236,-1.3417,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;-1.8923,2.7045,0;-1.1275,3.3488,0;0,2.0104,0;2.7354,-3.2663,0;-2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.5701,2.3221,0;-2.2144,3.0869,0;-2.2747,2.3823,0;.3221,2.3928,0;

Duplicates DB13502_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p7.sdf

Formula	C₂₁H₂₈N
MW	294.46
InChIKey	QIHLUZAFSSMXHQ-ZYIWMWCYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	5.76
logP	5.0191
PSA	4.44
MR	99.9317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.51158
PM7_Total_Energy_ev	-3137.37085
PM7_Electronic_Energy_ev	-27457.22987
PM7_Dipole_Debye	10.6751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.963
PM7_LUMO_Energy_ev	-3.323
PM7_COSMO_Area_square_ang	331.13
PM7_COSMO_Volue_cubic_ang	403.23
PM7_Electron_Affinity_ev	3.323
PM7_Ionization_Energy_ev	11.963
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-7.643
PM7_Electronigativity_ev	7.643
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	6.761047337962963
OPENEYE_Name	1-~{tert}-butyl-4,4-diphenyl-piperidin-1-ium
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)C(C)(C)C)c3ccccc3
Canonical_SMILES	CC([NH+]1CCC(CC1)(c1ccccc1)c1ccccc1)(C)C
InChI	1/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3/p+1/fC21H28N/h22H/q+1
InChI_3D	1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3/p+1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,21,17,22/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s12s13s14;;;;s18s19s20;s15s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:2.4144,-2.883,0;-2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;1.1236,-1.3417,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;-1.8923,2.7045,0;-1.1275,3.3488,0;0,2.0104,0;2.7354,-3.2663,0;-2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.5701,2.3221,0;-2.2144,3.0869,0;-2.2747,2.3823,0;.3221,2.3928,0;
Duplicates	DB13502_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p7.sdf