CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15578_p7 (12521)

Formula C₂₂H₃₂NO₂

MW 342.5

InChIKey DUXZAXCGJSBGDW-AROQRFGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 3.1082

PSA 44.9

MR 106.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.07435

PM7_Total_Energy_ev -3905.2476

PM7_Electronic_Energy_ev -35094.70038

PM7_Dipole_Debye 10.25648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.555

PM7_LUMO_Energy_ev -3.165

PM7_COSMO_Area_square_ang 375.38

PM7_COSMO_Volue_cubic_ang 464.6

PM7_Electron_Affinity_ev 3.165

PM7_Ionization_Energy_ev 11.555

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -7.36

PM7_Electronigativity_ev 7.36

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 6.456448152562574

OPENEYE_Name [(3~{R})-3-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-phenyl-propyl]-diisopropyl-ammonium

SMILES c1ccc(cc1)C(c2cc(ccc2O)CO)CC[NH+](C(C)C)C(C)C

Canonical_SMILES OCc1ccc(c(c1)[C@@H](c1ccccc1)CC[NH+](C(C)C)C(C)C)O

InChI 1/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/p+1/fC22H32NO2/h23H/q+1

InChI_3D 1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,7,18,19,8,17,21,22,10,9,20,11,12,23,25,24/E:(1,2,3,4)(6,7)(8,9)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s10;;s18;s9s11s18;s13s14;s15s16;s19s21s22;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s25;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,7.5155,0;.8631,7.0155,0;-.872,6.0104,0;0,2.0104,0;-.8721,7.0105,0;0,5.5104,0;.872,6.0104,0;-3,1.7604,0;-4,2.7604,0;-3,5.7604,0;-4,4.7604,0;-1.7396,7.5079,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,2.7604,0;-3,4.7604,0;-3,3.7604,0;1.7395,5.513,0;-2.6071,8.0053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,8.0155,0;1.2946,7.2681,0;-1.3046,5.7598,0;-2.5,1.7604,0;-3.5,1.7604,0;-3,1.2604,0;-4,2.2604,0;-4,3.2604,0;-4.5,2.7604,0;-3.5,5.7604,0;-2.5,5.7604,0;-3,6.2604,0;-4,4.2604,0;-4,5.2604,0;-4.5,4.7604,0;-1.4908,7.9417,0;-1.9883,7.0742,0;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-2.5,2.7604,0;-2.5,4.7604,0;2.1717,5.7642,0;-2.6085,8.5053,0;-3.5,3.7604,0;

Duplicates DB15578_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p7.sdf

Formula	C₂₂H₃₂NO₂
MW	342.5
InChIKey	DUXZAXCGJSBGDW-AROQRFGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	3.1082
PSA	44.9
MR	106.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.07435
PM7_Total_Energy_ev	-3905.2476
PM7_Electronic_Energy_ev	-35094.70038
PM7_Dipole_Debye	10.25648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.555
PM7_LUMO_Energy_ev	-3.165
PM7_COSMO_Area_square_ang	375.38
PM7_COSMO_Volue_cubic_ang	464.6
PM7_Electron_Affinity_ev	3.165
PM7_Ionization_Energy_ev	11.555
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-7.36
PM7_Electronigativity_ev	7.36
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	6.456448152562574
OPENEYE_Name	[(3~{R})-3-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-phenyl-propyl]-diisopropyl-ammonium
SMILES	c1ccc(cc1)C(c2cc(ccc2O)CO)CC[NH+](C(C)C)C(C)C
Canonical_SMILES	OCc1ccc(c(c1)[C@@H](c1ccccc1)CC[NH+](C(C)C)C(C)C)O
InChI	1/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/p+1/fC22H32NO2/h23H/q+1
InChI_3D	1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,7,18,19,8,17,21,22,10,9,20,11,12,23,25,24/E:(1,2,3,4)(6,7)(8,9)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s10;;s18;s9s11s18;s13s14;s15s16;s19s21s22;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s25;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,7.5155,0;.8631,7.0155,0;-.872,6.0104,0;0,2.0104,0;-.8721,7.0105,0;0,5.5104,0;.872,6.0104,0;-3,1.7604,0;-4,2.7604,0;-3,5.7604,0;-4,4.7604,0;-1.7396,7.5079,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,2.7604,0;-3,4.7604,0;-3,3.7604,0;1.7395,5.513,0;-2.6071,8.0053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,8.0155,0;1.2946,7.2681,0;-1.3046,5.7598,0;-2.5,1.7604,0;-3.5,1.7604,0;-3,1.2604,0;-4,2.2604,0;-4,3.2604,0;-4.5,2.7604,0;-3.5,5.7604,0;-2.5,5.7604,0;-3,6.2604,0;-4,4.2604,0;-4,5.2604,0;-4.5,4.7604,0;-1.4908,7.9417,0;-1.9883,7.0742,0;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-2.5,2.7604,0;-2.5,4.7604,0;2.1717,5.7642,0;-2.6085,8.5053,0;-3.5,3.7604,0;
Duplicates	DB15578_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15578_p7.sdf