CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01498_p7 (1696)

Formula C₂₁H₃₀NO

MW 312.47

InChIKey QIRAYNIFEOXSPW-QKMMQFACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 2.6667

PSA 24.67

MR 99.5495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.54483

PM7_Total_Energy_ev -3459.48709

PM7_Electronic_Energy_ev -31502.14963

PM7_Dipole_Debye 9.49798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.031

PM7_LUMO_Energy_ev -3.097

PM7_COSMO_Area_square_ang 337.04

PM7_COSMO_Volue_cubic_ang 430.29

PM7_Electron_Affinity_ev 3.097

PM7_Ionization_Energy_ev 12.031

PM7_Energy_Gap_ev 8.934

PM7_Global_Hardness_ev 4.467

PM7_Global_Softness_ev 0.2238638907544213

PM7_Chemical_Potential_ev -7.564

PM7_Electronigativity_ev 7.564

PM7_Back_Donation_Energy_ev -1.11675

PM7_Electrophilicity_ev 6.404085068278487

OPENEYE_Name [(1~{R},4~{R})-4-hydroxy-1-methyl-3,3-diphenyl-hexyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccccc2)(CC(C)[NH+](C)C)C(CC)O

Canonical_SMILES CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H]([NH+](C)C)C)O

InChI 1/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/p+1/fC21H30NO/h22H/q+1

InChI_3D 1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/p+1/t17-,20-/m1/s1

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,20,21,22,23/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;;s14s18;s17;s11s12s18s20;s15s16s19;s20;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;s18;s19;s20;s23;s22;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;3,3.7604,0;-2,2.7604,0;-3,4.7604,0;-4,3.7604,0;2,3.7604,0;-1,3.7604,0;-2,3.7604,0;1,3.7604,0;0,3.7604,0;-3,3.7604,0;1,4.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;3,3.2604,0;3,4.2604,0;3.5,3.7604,0;-2.5,2.7604,0;-1.5,2.7604,0;-2,2.2604,0;-2.5,4.7604,0;-3.5,4.7604,0;-3,5.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;2,4.2604,0;2,3.2604,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;1,3.2604,0;1.433,5.0104,0;-3,3.2604,0;

Duplicates DB01498_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p7.sdf

Formula	C₂₁H₃₀NO
MW	312.47
InChIKey	QIRAYNIFEOXSPW-QKMMQFACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	2.6667
PSA	24.67
MR	99.5495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.54483
PM7_Total_Energy_ev	-3459.48709
PM7_Electronic_Energy_ev	-31502.14963
PM7_Dipole_Debye	9.49798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.031
PM7_LUMO_Energy_ev	-3.097
PM7_COSMO_Area_square_ang	337.04
PM7_COSMO_Volue_cubic_ang	430.29
PM7_Electron_Affinity_ev	3.097
PM7_Ionization_Energy_ev	12.031
PM7_Energy_Gap_ev	8.934
PM7_Global_Hardness_ev	4.467
PM7_Global_Softness_ev	0.2238638907544213
PM7_Chemical_Potential_ev	-7.564
PM7_Electronigativity_ev	7.564
PM7_Back_Donation_Energy_ev	-1.11675
PM7_Electrophilicity_ev	6.404085068278487
OPENEYE_Name	[(1~{R},4~{R})-4-hydroxy-1-methyl-3,3-diphenyl-hexyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(CC(C)[NH+](C)C)C(CC)O
Canonical_SMILES	CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H]([NH+](C)C)C)O
InChI	1/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/p+1/fC21H30NO/h22H/q+1
InChI_3D	1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/p+1/t17-,20-/m1/s1
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,20,21,22,23/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;;s14s18;s17;s11s12s18s20;s15s16s19;s20;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;s18;s19;s20;s23;s22;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;3,3.7604,0;-2,2.7604,0;-3,4.7604,0;-4,3.7604,0;2,3.7604,0;-1,3.7604,0;-2,3.7604,0;1,3.7604,0;0,3.7604,0;-3,3.7604,0;1,4.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;3,3.2604,0;3,4.2604,0;3.5,3.7604,0;-2.5,2.7604,0;-1.5,2.7604,0;-2,2.2604,0;-2.5,4.7604,0;-3.5,4.7604,0;-3,5.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;2,4.2604,0;2,3.2604,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;1,3.2604,0;1.433,5.0104,0;-3,3.2604,0;
Duplicates	DB01498_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p7.sdf