CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13725_s0_p0 (11504)

Formula C₂₀H₂₇N

MW 281.44

InChIKey UISARWKNNNHPGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 5.89

logP 5.3761

PSA 12.03

MR 92.3837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.91801

PM7_Total_Energy_ev -3007.39131

PM7_Electronic_Energy_ev -25041.06438

PM7_Dipole_Debye 2.01377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev 0.31

PM7_COSMO_Area_square_ang 331.95

PM7_COSMO_Volue_cubic_ang 399.73

PM7_Electron_Affinity_ev -0.31

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -4.196

PM7_Electronigativity_ev 4.196

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 1.9536635596981802

OPENEYE_Name (2~{S})-~{N}-~{tert}-butyl-4,4-diphenyl-butan-2-amine

SMILES c1ccc(cc1)C(c2ccccc2)CC(C)NC(C)(C)C

Canonical_SMILES C[C@H](NC(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

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/t16-/m0/s1

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-2,2.0104,0;-4,4.7425,0;-4.366,3.3764,0;-2.634,4.3764,0;-1,3.0104,0;0,3.0104,0;-2,3.0104,0;-3.5,3.8764,0;-3,3.0104,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-2.5,2.0104,0;-1.5,2.0104,0;-2,1.5104,0;-4.433,4.4925,0;-3.567,4.9925,0;-4.25,5.1755,0;-4.116,2.9434,0;-4.616,3.8094,0;-4.799,3.1264,0;-2.384,3.9434,0;-2.884,4.8094,0;-2.201,4.6264,0;-1,2.5104,0;-1,3.5104,0;.5,3.0104,0;-2,3.5104,0;-3.25,2.5774,0;

Duplicates DB13725_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p0.sdf

Formula	C₂₀H₂₇N
MW	281.44
InChIKey	UISARWKNNNHPGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	5.89
logP	5.3761
PSA	12.03
MR	92.3837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.91801
PM7_Total_Energy_ev	-3007.39131
PM7_Electronic_Energy_ev	-25041.06438
PM7_Dipole_Debye	2.01377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	0.31
PM7_COSMO_Area_square_ang	331.95
PM7_COSMO_Volue_cubic_ang	399.73
PM7_Electron_Affinity_ev	-0.31
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-4.196
PM7_Electronigativity_ev	4.196
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	1.9536635596981802
OPENEYE_Name	(2~{S})-~{N}-~{tert}-butyl-4,4-diphenyl-butan-2-amine
SMILES	c1ccc(cc1)C(c2ccccc2)CC(C)NC(C)(C)C
Canonical_SMILES	C[C@H](NC(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
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/t16-/m0/s1
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-2,2.0104,0;-4,4.7425,0;-4.366,3.3764,0;-2.634,4.3764,0;-1,3.0104,0;0,3.0104,0;-2,3.0104,0;-3.5,3.8764,0;-3,3.0104,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-2.5,2.0104,0;-1.5,2.0104,0;-2,1.5104,0;-4.433,4.4925,0;-3.567,4.9925,0;-4.25,5.1755,0;-4.116,2.9434,0;-4.616,3.8094,0;-4.799,3.1264,0;-2.384,3.9434,0;-2.884,4.8094,0;-2.201,4.6264,0;-1,2.5104,0;-1,3.5104,0;.5,3.0104,0;-2,3.5104,0;-3.25,2.5774,0;
Duplicates	DB13725_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13725_s0_p0.sdf