CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15783_p7 (12610)

Formula C₂₁H₂₄NO₃

MW 338.43

InChIKey QNPHCSSJLHAKSA-YSEVBQNONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 1.2677

PSA 39.97

MR 98.9197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.20438

PM7_Total_Energy_ev -3965.90375

PM7_Electronic_Energy_ev -32794.83216

PM7_Dipole_Debye 21.35833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.586

PM7_LUMO_Energy_ev -4.251

PM7_COSMO_Area_square_ang 365.41

PM7_COSMO_Volue_cubic_ang 438.67

PM7_Electron_Affinity_ev 4.251

PM7_Ionization_Energy_ev 11.586

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -7.9185

PM7_Electronigativity_ev 7.9185

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 8.548417484662577

OPENEYE_Name 2-(2,2-diphenyl-2-prop-2-ynoxy-acetyl)oxyethyl-dimethyl-ammonium

SMILES C#CCOC(c1ccccc1)(c2ccccc2)C(=O)OCC[NH+](C)C

Canonical_SMILES C#CCOC(c1ccccc1)(c1ccccc1)C(=O)OCC[NH+](C)C

InChI 1/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3/p+1/fC21H24NO3/h22H/q+1

InChI_3D 1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3/p+1

AuxInfo 1/1/N:1,16,17,2,3,4,5,6,7,8,9,10,11,12,19,18,20,13,14,15,21,22,23,24,25/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;;s2;;s19;s13s14s15;s16s17s19;d15;s15s20;s18s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:4,3.7604,0;3,3.7604,0;;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;-1,3.7604,0;-4.5,1.8944,0;-5.5,2.8944,0;2,3.7604,0;-3.5,2.8944,0;-2.5,2.8944,0;0,3.7604,0;-4.5,2.8944,0;-1.5,4.6264,0;-1.5,2.8944,0;1,3.7604,0;4.5,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-4,1.8944,0;-5,1.8944,0;-4.5,1.3944,0;-5.5,2.3944,0;-5.5,3.3944,0;-6,2.8944,0;2,3.2604,0;2,4.2604,0;-3.5,2.3944,0;-3.5,3.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;-4.5,3.3944,0;

Duplicates DB15783_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p7.sdf

Formula	C₂₁H₂₄NO₃
MW	338.43
InChIKey	QNPHCSSJLHAKSA-YSEVBQNONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	1.2677
PSA	39.97
MR	98.9197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.20438
PM7_Total_Energy_ev	-3965.90375
PM7_Electronic_Energy_ev	-32794.83216
PM7_Dipole_Debye	21.35833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.586
PM7_LUMO_Energy_ev	-4.251
PM7_COSMO_Area_square_ang	365.41
PM7_COSMO_Volue_cubic_ang	438.67
PM7_Electron_Affinity_ev	4.251
PM7_Ionization_Energy_ev	11.586
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-7.9185
PM7_Electronigativity_ev	7.9185
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	8.548417484662577
OPENEYE_Name	2-(2,2-diphenyl-2-prop-2-ynoxy-acetyl)oxyethyl-dimethyl-ammonium
SMILES	C#CCOC(c1ccccc1)(c2ccccc2)C(=O)OCC[NH+](C)C
Canonical_SMILES	C#CCOC(c1ccccc1)(c1ccccc1)C(=O)OCC[NH+](C)C
InChI	1/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3/p+1/fC21H24NO3/h22H/q+1
InChI_3D	1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3/p+1
AuxInfo	1/1/N:1,16,17,2,3,4,5,6,7,8,9,10,11,12,19,18,20,13,14,15,21,22,23,24,25/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;;s2;;s19;s13s14s15;s16s17s19;d15;s15s20;s18s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:4,3.7604,0;3,3.7604,0;;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;-1,3.7604,0;-4.5,1.8944,0;-5.5,2.8944,0;2,3.7604,0;-3.5,2.8944,0;-2.5,2.8944,0;0,3.7604,0;-4.5,2.8944,0;-1.5,4.6264,0;-1.5,2.8944,0;1,3.7604,0;4.5,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-4,1.8944,0;-5,1.8944,0;-4.5,1.3944,0;-5.5,2.3944,0;-5.5,3.3944,0;-6,2.8944,0;2,3.2604,0;2,4.2604,0;-3.5,2.3944,0;-3.5,3.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;-4.5,3.3944,0;
Duplicates	DB15783_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p7.sdf