CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13725_s0_p7 (11505)

Formula C₂₀H₂₈N

MW 282.45

InChIKey UISARWKNNNHPGI-ASDDCWPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 3.959

PSA 16.61

MR 93.6414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.50085

PM7_Total_Energy_ev -3014.80989

PM7_Electronic_Energy_ev -25564.18528

PM7_Dipole_Debye 10.52005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.966

PM7_LUMO_Energy_ev -3.207

PM7_COSMO_Area_square_ang 327.3

PM7_COSMO_Volue_cubic_ang 401.97

PM7_Electron_Affinity_ev 3.207

PM7_Ionization_Energy_ev 11.966

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -7.5865

PM7_Electronigativity_ev 7.5865

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 6.570953562050462

OPENEYE_Name ~{tert}-butyl-[(1~{S})-1-methyl-3,3-diphenyl-propyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)CC(C)[NH2+]C(C)(C)C

Canonical_SMILES C[C@H]([NH2+]C(C)(C)C)CC(c1ccccc1)c1ccccc1

InChI 1/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3/p+1/fC20H28N/h21H/q+1

InChI_3D 1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,17,19,11,12,18,20,21/E:(2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11s12s17;s13s17;s14s15s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s21;s21;/rC:;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;1.75,3.7604,0;-3,3.7604,0;-2,6.7604,0;-1,5.7604,0;-3,5.7604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;-2,5.7604,0;-2,4.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;-2.5,6.7604,0;-1.5,6.7604,0;-2,7.2604,0;-1,6.2604,0;-1,5.2604,0;-.5,5.7604,0;-3,5.2604,0;-3,6.2604,0;-3.5,5.7604,0;-1,3.2604,0;-1,4.2604,0;0,4.2604,0;-2,3.2604,0;-2.5,4.7604,0;-1.5,4.7604,0;

Duplicates DB13725_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p7.sdf

Formula	C₂₀H₂₈N
MW	282.45
InChIKey	UISARWKNNNHPGI-ASDDCWPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	3.959
PSA	16.61
MR	93.6414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.50085
PM7_Total_Energy_ev	-3014.80989
PM7_Electronic_Energy_ev	-25564.18528
PM7_Dipole_Debye	10.52005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.966
PM7_LUMO_Energy_ev	-3.207
PM7_COSMO_Area_square_ang	327.3
PM7_COSMO_Volue_cubic_ang	401.97
PM7_Electron_Affinity_ev	3.207
PM7_Ionization_Energy_ev	11.966
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-7.5865
PM7_Electronigativity_ev	7.5865
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	6.570953562050462
OPENEYE_Name	~{tert}-butyl-[(1~{S})-1-methyl-3,3-diphenyl-propyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)CC(C)[NH2+]C(C)(C)C
Canonical_SMILES	C[C@H]([NH2+]C(C)(C)C)CC(c1ccccc1)c1ccccc1
InChI	1/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3/p+1/fC20H28N/h21H/q+1
InChI_3D	1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,17,19,11,12,18,20,21/E:(2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11s12s17;s13s17;s14s15s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s21;s21;/rC:;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;1.75,3.7604,0;-3,3.7604,0;-2,6.7604,0;-1,5.7604,0;-3,5.7604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;-2,5.7604,0;-2,4.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;-2.5,6.7604,0;-1.5,6.7604,0;-2,7.2604,0;-1,6.2604,0;-1,5.2604,0;-.5,5.7604,0;-3,5.2604,0;-3,6.2604,0;-3.5,5.7604,0;-1,3.2604,0;-1,4.2604,0;0,4.2604,0;-2,3.2604,0;-2.5,4.7604,0;-1.5,4.7604,0;
Duplicates	DB13725_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p7.sdf