CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01498_p0 (1695)

Formula C₂₁H₂₉NO

MW 311.47

InChIKey QIRAYNIFEOXSPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 4.0838

PSA 23.47

MR 98.2918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.64171

PM7_Total_Energy_ev -3451.46348

PM7_Electronic_Energy_ev -30870.73956

PM7_Dipole_Debye 2.13591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.991

PM7_LUMO_Energy_ev 0.227

PM7_COSMO_Area_square_ang 336.93

PM7_COSMO_Volue_cubic_ang 430.08

PM7_Electron_Affinity_ev -0.227

PM7_Ionization_Energy_ev 7.991

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -3.882

PM7_Electronigativity_ev 3.882

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 1.8337702604039912

OPENEYE_Name (3~{R},6~{R})-6-(dimethylamino)-4,4-diphenyl-heptan-3-ol

SMILES c1ccc(cc1)C(c2ccccc2)(CC(C)N(C)C)C(CC)O

Canonical_SMILES CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(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

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/t17-,20-/m1/s1

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2,4.7604,0;3.5,2.8944,0;3.5,4.6264,0;-2,3.7604,0;1,3.7604,0;2,3.7604,0;-1,3.7604,0;0,3.7604,0;3,3.7604,0;-1,2.7604,0;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;-3,4.2604,0;-3,3.2604,0;-3.5,3.7604,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;3.067,2.6444,0;3.933,3.1444,0;3.75,2.4614,0;3.933,4.3764,0;3.067,4.8764,0;3.75,5.0594,0;-2,3.2604,0;-2,4.2604,0;1,4.2604,0;1,3.2604,0;2,3.2604,0;-1,4.2604,0;-1.433,2.5104,0;

Duplicates DB01498_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p0.sdf

Formula	C₂₁H₂₉NO
MW	311.47
InChIKey	QIRAYNIFEOXSPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	4.0838
PSA	23.47
MR	98.2918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.64171
PM7_Total_Energy_ev	-3451.46348
PM7_Electronic_Energy_ev	-30870.73956
PM7_Dipole_Debye	2.13591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.991
PM7_LUMO_Energy_ev	0.227
PM7_COSMO_Area_square_ang	336.93
PM7_COSMO_Volue_cubic_ang	430.08
PM7_Electron_Affinity_ev	-0.227
PM7_Ionization_Energy_ev	7.991
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-3.882
PM7_Electronigativity_ev	3.882
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	1.8337702604039912
OPENEYE_Name	(3~{R},6~{R})-6-(dimethylamino)-4,4-diphenyl-heptan-3-ol
SMILES	c1ccc(cc1)C(c2ccccc2)(CC(C)N(C)C)C(CC)O
Canonical_SMILES	CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(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
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/t17-,20-/m1/s1
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2,4.7604,0;3.5,2.8944,0;3.5,4.6264,0;-2,3.7604,0;1,3.7604,0;2,3.7604,0;-1,3.7604,0;0,3.7604,0;3,3.7604,0;-1,2.7604,0;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;-3,4.2604,0;-3,3.2604,0;-3.5,3.7604,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;3.067,2.6444,0;3.933,3.1444,0;3.75,2.4614,0;3.933,4.3764,0;3.067,4.8764,0;3.75,5.0594,0;-2,3.2604,0;-2,4.2604,0;1,4.2604,0;1,3.2604,0;2,3.2604,0;-1,4.2604,0;-1.433,2.5104,0;
Duplicates	DB01498_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01498_p0.sdf