CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13502_p0 (11262)

Formula C₂₁H₂₇N

MW 293.45

InChIKey QIHLUZAFSSMXHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 5.76

logP 4.8049

PSA 3.24

MR 98.969

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.42501

PM7_Total_Energy_ev -3129.69784

PM7_Electronic_Energy_ev -27008.60725

PM7_Dipole_Debye 1.20187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev 0.268

PM7_COSMO_Area_square_ang 329.86

PM7_COSMO_Volue_cubic_ang 398.63

PM7_Electron_Affinity_ev -0.268

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.048

PM7_Electronigativity_ev 4.048

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 1.8983206672845228

OPENEYE_Name 1-~{tert}-butyl-4,4-diphenyl-piperidine

SMILES c1ccc(cc1)C2(CCN(CC2)C(C)(C)C)c3ccccc3

Canonical_SMILES CC(N1CCC(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

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

AuxInfo 1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;0,4.7604,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;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;.5,4.7604,0;-.5,4.7604,0;0,5.2604,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;

Duplicates DB13502_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p0.sdf

Formula	C₂₁H₂₇N
MW	293.45
InChIKey	QIHLUZAFSSMXHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	5.76
logP	4.8049
PSA	3.24
MR	98.969
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.42501
PM7_Total_Energy_ev	-3129.69784
PM7_Electronic_Energy_ev	-27008.60725
PM7_Dipole_Debye	1.20187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	0.268
PM7_COSMO_Area_square_ang	329.86
PM7_COSMO_Volue_cubic_ang	398.63
PM7_Electron_Affinity_ev	-0.268
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.048
PM7_Electronigativity_ev	4.048
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	1.8983206672845228
OPENEYE_Name	1-~{tert}-butyl-4,4-diphenyl-piperidine
SMILES	c1ccc(cc1)C2(CCN(CC2)C(C)(C)C)c3ccccc3
Canonical_SMILES	CC(N1CCC(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
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
AuxInfo	1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;0,4.7604,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;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;.5,4.7604,0;-.5,4.7604,0;0,5.2604,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;
Duplicates	DB13502_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13502_p0.sdf