CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01518_p7 (1721)

Formula C₂₃H₃₀NO₃

MW 368.49

InChIKey UVTBZAWTRVBTMK-OOTMIHQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

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 4.16

logP 3.9522

PSA 39.97

MR 111.878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.56239

PM7_Total_Energy_ev -4295.31148

PM7_Electronic_Energy_ev -35917.12819

PM7_Dipole_Debye 3.44314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.744

PM7_LUMO_Energy_ev -3.637

PM7_COSMO_Area_square_ang 414.66

PM7_COSMO_Volue_cubic_ang 476.98

PM7_Electron_Affinity_ev 3.637

PM7_Ionization_Energy_ev 11.744

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -7.6905

PM7_Electronigativity_ev 7.6905

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 7.295397835204144

OPENEYE_Name ethyl 1-(2-benzyloxyethyl)-4-phenyl-piperidin-1-ium-4-carboxylate

SMILES c1ccc(cc1)C2(CC[NH+](CC2)CCOCc3ccccc3)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@]1(CC[N@@H+](CC1)CCOCc1ccccc1)c1ccccc1

InChI 1/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3/p+1/fC23H30NO3/h24H/q+1

InChI_3D 1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3/p+1

AuxInfo 1/1/N:19,22,2,1,5,6,3,4,9,10,7,8,14,15,16,17,21,23,20,12,11,13,18,24,25,27,26/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s13s14s15;;s12;;s19;s21;s16s17s21;d13;s13s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:2.4144,-2.883,0;-5,7.9454,0;1.4298,-3.0585,0;2.76,-1.9446,0;-4.016,8.1238,0;-5.3429,7.006,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.3683,7.3551,0;-4.6952,6.2372,0;1.1236,-1.3417,0;-3.7047,6.4079,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;-1.7718,4.1135,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;-2.4161,4.8783,0;2.7354,-3.2663,0;-5.3221,8.3278,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.8466,8.5943,0;-5.8352,6.9189,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.8764,7.4443,0;-4.8667,5.7676,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-2.678,5.9652,0;-3.4428,5.321,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;

Duplicates DB01518_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p7.sdf

Formula	C₂₃H₃₀NO₃
MW	368.49
InChIKey	UVTBZAWTRVBTMK-OOTMIHQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
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	4.16
logP	3.9522
PSA	39.97
MR	111.878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.56239
PM7_Total_Energy_ev	-4295.31148
PM7_Electronic_Energy_ev	-35917.12819
PM7_Dipole_Debye	3.44314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.744
PM7_LUMO_Energy_ev	-3.637
PM7_COSMO_Area_square_ang	414.66
PM7_COSMO_Volue_cubic_ang	476.98
PM7_Electron_Affinity_ev	3.637
PM7_Ionization_Energy_ev	11.744
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-7.6905
PM7_Electronigativity_ev	7.6905
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	7.295397835204144
OPENEYE_Name	ethyl 1-(2-benzyloxyethyl)-4-phenyl-piperidin-1-ium-4-carboxylate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)CCOCc3ccccc3)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@]1(CC[N@@H+](CC1)CCOCc1ccccc1)c1ccccc1
InChI	1/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3/p+1/fC23H30NO3/h24H/q+1
InChI_3D	1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3/p+1
AuxInfo	1/1/N:19,22,2,1,5,6,3,4,9,10,7,8,14,15,16,17,21,23,20,12,11,13,18,24,25,27,26/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s13s14s15;;s12;;s19;s21;s16s17s21;d13;s13s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:2.4144,-2.883,0;-5,7.9454,0;1.4298,-3.0585,0;2.76,-1.9446,0;-4.016,8.1238,0;-5.3429,7.006,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.3683,7.3551,0;-4.6952,6.2372,0;1.1236,-1.3417,0;-3.7047,6.4079,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;-1.7718,4.1135,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;-2.4161,4.8783,0;2.7354,-3.2663,0;-5.3221,8.3278,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.8466,8.5943,0;-5.8352,6.9189,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.8764,7.4443,0;-4.8667,5.7676,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-2.678,5.9652,0;-3.4428,5.321,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;
Duplicates	DB01518_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p7.sdf