CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17027_p7 (13270)

Formula C₂₈H₃₃N₂O

MW 413.58

InChIKey XFBDGHFDKJITGC-NQSIUAPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 5.2136

PSA 16.91

MR 137.519

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.56692

PM7_Total_Energy_ev -4544.35386

PM7_Electronic_Energy_ev -42385.84691

PM7_Dipole_Debye 7.30932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.189

PM7_LUMO_Energy_ev -3.461

PM7_COSMO_Area_square_ang 451.71

PM7_COSMO_Volue_cubic_ang 552

PM7_Electron_Affinity_ev 3.461

PM7_Ionization_Energy_ev 11.189

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -7.325

PM7_Electronigativity_ev 7.325

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 6.943015657349896

OPENEYE_Name 1-(2-benzhydryloxyethyl)-4-[(~{E})-cinnamyl]piperazin-1-ium

SMILES c1ccc(cc1)C=CCN2CC[NH+](CC2)CCOC(c3ccccc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)/C=C/CN1CC[N@H+](CC1)CCOC(c1ccccc1)c1ccccc1

InChI 1/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2/p+1/fC28H33N2O/h30H/q+1

InChI_3D 1S/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2/p+1/b13-10+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,25,21,22,23,24,26,27,16,17,18,28,29,30,31/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(19,20)(21,22)(26,27)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;w19;;;s21;s22;s20;;s26;s17s18;s21s22s25;s23s24s26;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:1.7334,-6.008,0;.1095,7.0849,0;-4.4952,3.2059,0;.8659,-5.5105,0;2.6009,-5.5105,0;.2879,6.1009,0;-.8299,7.4279,0;-4.6736,4.1899,0;-3.5558,2.863,0;.8659,-4.5053,0;2.6009,-4.5053,0;-.4809,5.4533,0;-1.5986,6.7802,0;-3.9048,4.8375,0;-2.787,3.5106,0;1.7334,-3.9976,0;-1.428,5.7897,0;-2.9576,4.5012,0;1.7334,-2.9976,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;1.7334,-6.508,0;.4919,7.407,0;-4.8776,2.8838,0;.4333,-5.7611,0;3.0336,-5.7611,0;.7584,5.9315,0;-.9169,7.9202,0;-5.144,4.3593,0;-3.4688,2.3706,0;.4322,-4.2566,0;3.0347,-4.2566,0;-.3916,4.9613,0;-2.0683,6.9517,0;-3.9941,5.3295,0;-2.3174,3.3391,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.515,5.5278,0;1.1895,1.895,0;

Duplicates DB17027_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p7.sdf

Formula	C₂₈H₃₃N₂O
MW	413.58
InChIKey	XFBDGHFDKJITGC-NQSIUAPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	5.2136
PSA	16.91
MR	137.519
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.56692
PM7_Total_Energy_ev	-4544.35386
PM7_Electronic_Energy_ev	-42385.84691
PM7_Dipole_Debye	7.30932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.189
PM7_LUMO_Energy_ev	-3.461
PM7_COSMO_Area_square_ang	451.71
PM7_COSMO_Volue_cubic_ang	552
PM7_Electron_Affinity_ev	3.461
PM7_Ionization_Energy_ev	11.189
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-7.325
PM7_Electronigativity_ev	7.325
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	6.943015657349896
OPENEYE_Name	1-(2-benzhydryloxyethyl)-4-[(~{E})-cinnamyl]piperazin-1-ium
SMILES	c1ccc(cc1)C=CCN2CC[NH+](CC2)CCOC(c3ccccc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)/C=C/CN1CC[N@H+](CC1)CCOC(c1ccccc1)c1ccccc1
InChI	1/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2/p+1/fC28H33N2O/h30H/q+1
InChI_3D	1S/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2/p+1/b13-10+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,20,10,11,19,12,13,14,15,25,21,22,23,24,26,27,16,17,18,28,29,30,31/E:(2,3)(4,5)(6,7,8,9)(11,12)(14,15,16,17)(19,20)(21,22)(26,27)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;w19;;;s21;s22;s20;;s26;s17s18;s21s22s25;s23s24s26;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:1.7334,-6.008,0;.1095,7.0849,0;-4.4952,3.2059,0;.8659,-5.5105,0;2.6009,-5.5105,0;.2879,6.1009,0;-.8299,7.4279,0;-4.6736,4.1899,0;-3.5558,2.863,0;.8659,-4.5053,0;2.6009,-4.5053,0;-.4809,5.4533,0;-1.5986,6.7802,0;-3.9048,4.8375,0;-2.787,3.5106,0;1.7334,-3.9976,0;-1.428,5.7897,0;-2.9576,4.5012,0;1.7334,-2.9976,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;1.7334,-6.508,0;.4919,7.407,0;-4.8776,2.8838,0;.4333,-5.7611,0;3.0336,-5.7611,0;.7584,5.9315,0;-.9169,7.9202,0;-5.144,4.3593,0;-3.4688,2.3706,0;.4322,-4.2566,0;3.0347,-4.2566,0;-.3916,4.9613,0;-2.0683,6.9517,0;-3.9941,5.3295,0;-2.3174,3.3391,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.515,5.5278,0;1.1895,1.895,0;
Duplicates	DB17027_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p7.sdf