CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05592_s0_p7 (5514)

Formula C₁₉H₂₄NO

MW 282.4

InChIKey BOTHKNZTGGXFEQ-DCOBTPTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 2.1112

PSA 13.67

MR 87.7447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.95001

PM7_Total_Energy_ev -3131.82623

PM7_Electronic_Energy_ev -25767.65811

PM7_Dipole_Debye 15.60239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.985

PM7_LUMO_Energy_ev -4.028

PM7_COSMO_Area_square_ang 316.07

PM7_COSMO_Volue_cubic_ang 377.86

PM7_Electron_Affinity_ev 4.028

PM7_Ionization_Energy_ev 11.985

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -8.0065

PM7_Electronigativity_ev 8.0065

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 8.056307936408194

OPENEYE_Name [(3~{R})-2,2-diphenyltetrahydrofuran-3-yl]methyl-dimethyl-ammonium

SMILES c1ccc(cc1)C2(C(CCO2)C[NH+](C)C)c3ccccc3

Canonical_SMILES C[NH+](C[C@H]1CCOC1(c1ccccc1)c1ccccc1)C

InChI 1/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/p+1/fC19H24NO/h20H/q+1

InChI_3D 1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,13,14,19,11,12,15,16,20,21/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11s12s15;;;s15;s17s18s19;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:3.197,4.2064,0;4.7459,-.5837,0;3.6986,3.3413,0;2.1969,4.2104,0;3.9376,-1.1724,0;4.646,.4114,0;3.195,2.4713,0;1.6934,3.3404,0;3.02,-.762,0;3.7284,.8218,0;2.1899,2.4664,0;2.9108,.2372,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.792,-.9778,0;1.5603,-2.1651,0;1.9793,-.2095,0;1.7698,-1.1873,0;.5008,1.5426,0;3.4474,4.6391,0;5.2024,-.7878,0;4.1986,3.3415,0;1.948,4.644,0;3.9897,-1.6697,0;5.0515,.704,0;3.4459,2.0387,0;1.1934,3.3424,0;2.6158,-1.0563,0;3.6785,1.3193,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;.9488,-.4972,0;.8968,-.4889,0;.6873,-1.4667,0;.3031,-.8731,0;1.0714,-2.0604,0;2.0492,-2.2699,0;1.4556,-2.654,0;2.0841,.2794,0;2.4682,-.3142,0;2.2587,-1.292,0;

Duplicates DB05592_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p7.sdf

Formula	C₁₉H₂₄NO
MW	282.4
InChIKey	BOTHKNZTGGXFEQ-DCOBTPTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	2.1112
PSA	13.67
MR	87.7447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.95001
PM7_Total_Energy_ev	-3131.82623
PM7_Electronic_Energy_ev	-25767.65811
PM7_Dipole_Debye	15.60239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.985
PM7_LUMO_Energy_ev	-4.028
PM7_COSMO_Area_square_ang	316.07
PM7_COSMO_Volue_cubic_ang	377.86
PM7_Electron_Affinity_ev	4.028
PM7_Ionization_Energy_ev	11.985
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-8.0065
PM7_Electronigativity_ev	8.0065
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	8.056307936408194
OPENEYE_Name	[(3~{R})-2,2-diphenyltetrahydrofuran-3-yl]methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C2(C(CCO2)C[NH+](C)C)c3ccccc3
Canonical_SMILES	C[NH+](C[C@H]1CCOC1(c1ccccc1)c1ccccc1)C
InChI	1/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/p+1/fC19H24NO/h20H/q+1
InChI_3D	1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,13,14,19,11,12,15,16,20,21/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11s12s15;;;s15;s17s18s19;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:3.197,4.2064,0;4.7459,-.5837,0;3.6986,3.3413,0;2.1969,4.2104,0;3.9376,-1.1724,0;4.646,.4114,0;3.195,2.4713,0;1.6934,3.3404,0;3.02,-.762,0;3.7284,.8218,0;2.1899,2.4664,0;2.9108,.2372,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.792,-.9778,0;1.5603,-2.1651,0;1.9793,-.2095,0;1.7698,-1.1873,0;.5008,1.5426,0;3.4474,4.6391,0;5.2024,-.7878,0;4.1986,3.3415,0;1.948,4.644,0;3.9897,-1.6697,0;5.0515,.704,0;3.4459,2.0387,0;1.1934,3.3424,0;2.6158,-1.0563,0;3.6785,1.3193,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;.9488,-.4972,0;.8968,-.4889,0;.6873,-1.4667,0;.3031,-.8731,0;1.0714,-2.0604,0;2.0492,-2.2699,0;1.4556,-2.654,0;2.0841,.2794,0;2.4682,-.3142,0;2.2587,-1.292,0;
Duplicates	DB05592_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05592_s0_p7.sdf