CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13787_p7 (11578)

Formula C₁₇H₂₄NO₂

MW 274.38

InChIKey WDEFBBTXULIOBB-GDTUTABENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 1.3506

PSA 30.74

MR 82.2117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.03176

PM7_Total_Energy_ev -3182.04445

PM7_Electronic_Energy_ev -25555.16478

PM7_Dipole_Debye 8.93165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.92

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 301.67

PM7_COSMO_Volue_cubic_ang 363.38

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 12.92

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -8.334

PM7_Electronigativity_ev 8.334

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 7.572563890100305

OPENEYE_Name [(1~{R},6~{S})-6-ethoxycarbonyl-6-phenyl-cyclohex-2-en-1-yl]-dimethyl-ammonium

SMILES c1ccc(cc1)C2(CCC=CC2[NH+](C)C)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@]1(CCC=C[C@H]1[NH+](C)C)c1ccccc1

InChI 1/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/p+1/fC17H24NO2/h18H/q+1

InChI_3D 1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/p+1/t15-,17+/m1/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,7,10,4,5,8,11,6,12,9,13,18,19,20/E:(2,3)(6,7)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s10;s8;s6s9s11s12;;;;s14;s12s15s16;d9;s9s17;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2953,5.2979,0;-.3113,5.4764,0;1.7246,3.4633,0;-1.6382,4.3585,0;-.9906,3.5898,0;.3363,4.7076,0;0,3.7604,0;4.3353,3.8923,0;.6874,6.6924,0;2.0957,6.8212,0;3.3498,4.0621,0;1.4559,6.0526,0;2.0703,2.525,0;2.3644,4.2319,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6174,5.6803,0;-.1419,5.9468,0;-1.9592,3.9752,0;-2.0712,4.6085,0;-.8205,3.1196,0;-1.4236,3.3398,0;.7708,4.4602,0;4.2504,3.3996,0;4.4202,4.3851,0;4.8281,3.8074,0;.3675,6.3081,0;1.0072,7.0766,0;.3031,7.0122,0;1.7114,7.141,0;2.48,6.5013,0;2.4156,7.2054,0;3.265,3.5694,0;3.4347,4.5548,0;1.8402,5.7327,0;

Duplicates DB13787_p7;DB16731_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p7.sdf

Formula	C₁₇H₂₄NO₂
MW	274.38
InChIKey	WDEFBBTXULIOBB-GDTUTABENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	1.3506
PSA	30.74
MR	82.2117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.03176
PM7_Total_Energy_ev	-3182.04445
PM7_Electronic_Energy_ev	-25555.16478
PM7_Dipole_Debye	8.93165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.92
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	301.67
PM7_COSMO_Volue_cubic_ang	363.38
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	12.92
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-8.334
PM7_Electronigativity_ev	8.334
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	7.572563890100305
OPENEYE_Name	[(1~{R},6~{S})-6-ethoxycarbonyl-6-phenyl-cyclohex-2-en-1-yl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C2(CCC=CC2[NH+](C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@]1(CCC=C[C@H]1[NH+](C)C)c1ccccc1
InChI	1/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/p+1/fC17H24NO2/h18H/q+1
InChI_3D	1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/p+1/t15-,17+/m1/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,7,10,4,5,8,11,6,12,9,13,18,19,20/E:(2,3)(6,7)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s10;s8;s6s9s11s12;;;;s14;s12s15s16;d9;s9s17;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2953,5.2979,0;-.3113,5.4764,0;1.7246,3.4633,0;-1.6382,4.3585,0;-.9906,3.5898,0;.3363,4.7076,0;0,3.7604,0;4.3353,3.8923,0;.6874,6.6924,0;2.0957,6.8212,0;3.3498,4.0621,0;1.4559,6.0526,0;2.0703,2.525,0;2.3644,4.2319,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6174,5.6803,0;-.1419,5.9468,0;-1.9592,3.9752,0;-2.0712,4.6085,0;-.8205,3.1196,0;-1.4236,3.3398,0;.7708,4.4602,0;4.2504,3.3996,0;4.4202,4.3851,0;4.8281,3.8074,0;.3675,6.3081,0;1.0072,7.0766,0;.3031,7.0122,0;1.7114,7.141,0;2.48,6.5013,0;2.4156,7.2054,0;3.265,3.5694,0;3.4347,4.5548,0;1.8402,5.7327,0;
Duplicates	DB13787_p7;DB16731_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p7.sdf