CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08980_s0_p0 (8608)

Formula C₂₃H₂₅N

MW 315.46

InChIKey NMKSAYKQLCHXDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

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 6.26

logP 5.9503

PSA 12.03

MR 102.412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.42212

PM7_Total_Energy_ev -3347.92407

PM7_Electronic_Energy_ev -27745.5211

PM7_Dipole_Debye 1.81914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev 0.214

PM7_COSMO_Area_square_ang 364.97

PM7_COSMO_Volue_cubic_ang 428.25

PM7_Electron_Affinity_ev -0.214

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 9.264

PM7_Global_Hardness_ev 4.632

PM7_Global_Softness_ev 0.2158894645941278

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.158

PM7_Electrophilicity_ev 2.106943436960276

OPENEYE_Name 3,3-diphenyl-~{N}-[(1~{S})-1-phenylethyl]propan-1-amine

SMILES c1ccc(cc1)C(c2ccccc2)CCNC(c3ccccc3)C

Canonical_SMILES C[C@@H](c1ccccc1)NCCC(c1ccccc1)c1ccccc1

InChI 1/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3

InChI_3D 1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:19,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,20,21,23,18,16,17,22,24/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;s16s17s20;s18s19;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;0,7.5208,0;-5.3802,-.3622,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-5.8827,.5024,0;-4.3802,-.3651,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-5.3801,1.3729,0;-3.8776,.5054,0;0,2.0104,0;0,5.5104,0;-4.375,1.3788,0;-4.366,3.3944,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3.5,2.8944,0;-3,3.7604,0;0,-.5,0;0,8.0208,0;-5.6302,-.7952,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-6.3827,.5016,0;-4.1308,-.7985,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5.6314,1.8052,0;-3.3776,.5039,0;-4.616,2.9614,0;-4.116,3.8274,0;-4.799,3.6444,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-3.067,2.6444,0;-3.25,4.1934,0;

Duplicates DB08980_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p0.sdf

Formula	C₂₃H₂₅N
MW	315.46
InChIKey	NMKSAYKQLCHXDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
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	6.26
logP	5.9503
PSA	12.03
MR	102.412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.42212
PM7_Total_Energy_ev	-3347.92407
PM7_Electronic_Energy_ev	-27745.5211
PM7_Dipole_Debye	1.81914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	0.214
PM7_COSMO_Area_square_ang	364.97
PM7_COSMO_Volue_cubic_ang	428.25
PM7_Electron_Affinity_ev	-0.214
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	9.264
PM7_Global_Hardness_ev	4.632
PM7_Global_Softness_ev	0.2158894645941278
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.158
PM7_Electrophilicity_ev	2.106943436960276
OPENEYE_Name	3,3-diphenyl-~{N}-[(1~{S})-1-phenylethyl]propan-1-amine
SMILES	c1ccc(cc1)C(c2ccccc2)CCNC(c3ccccc3)C
Canonical_SMILES	C[C@@H](c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChI	1/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3
InChI_3D	1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:19,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,20,21,23,18,16,17,22,24/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;s16s17s20;s18s19;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;0,7.5208,0;-5.3802,-.3622,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-5.8827,.5024,0;-4.3802,-.3651,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-5.3801,1.3729,0;-3.8776,.5054,0;0,2.0104,0;0,5.5104,0;-4.375,1.3788,0;-4.366,3.3944,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3.5,2.8944,0;-3,3.7604,0;0,-.5,0;0,8.0208,0;-5.6302,-.7952,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-6.3827,.5016,0;-4.1308,-.7985,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5.6314,1.8052,0;-3.3776,.5039,0;-4.616,2.9614,0;-4.116,3.8274,0;-4.799,3.6444,0;-1,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-3.067,2.6444,0;-3.25,4.1934,0;
Duplicates	DB08980_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08980_s0_p0.sdf