CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17027_p0 (13269)

Formula C₂₈H₃₂N₂O

MW 412.57

InChIKey XFBDGHFDKJITGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 4.9994

PSA 15.71

MR 136.556

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.94033

PM7_Total_Energy_ev -4536.62003

PM7_Electronic_Energy_ev -40964.0631

PM7_Dipole_Debye 1.46857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 463.94

PM7_COSMO_Volue_cubic_ang 549.26

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.214328363465602

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

SMILES c1ccc(cc1)C=CCN2CCN(CC2)CCOC(c3ccccc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)/C=C/CN1CCN(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

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/b13-10+

AuxInfo 1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7334,-6.008,0;3.8778,5.5126,0;-2.143,5.5126,0;.8659,-5.5105,0;2.6009,-5.5105,0;3.3803,4.6451,0;3.3803,6.3801,0;-1.6455,6.3801,0;-1.6455,4.6451,0;.8659,-4.5053,0;2.6009,-4.5053,0;2.3751,4.6451,0;2.3751,6.3801,0;-.6403,6.3801,0;-.6403,4.6451,0;1.7334,-3.9976,0;1.8674,5.5126,0;-.1326,5.5126,0;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;.8674,2.5126,0;.8674,3.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;1.7334,-6.508,0;4.3778,5.5126,0;-2.643,5.5126,0;.4333,-5.7611,0;3.0336,-5.7611,0;3.6309,4.2124,0;3.6309,6.8127,0;-1.8961,6.8128,0;-1.8961,4.2125,0;.4322,-4.2566,0;3.0347,-4.2566,0;2.1264,4.2114,0;2.1264,6.8138,0;-.3916,6.8138,0;-.3916,4.2114,0;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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,6.0126,0;

Duplicates DB17027_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p0.sdf

Formula	C₂₈H₃₂N₂O
MW	412.57
InChIKey	XFBDGHFDKJITGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	4.9994
PSA	15.71
MR	136.556
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.94033
PM7_Total_Energy_ev	-4536.62003
PM7_Electronic_Energy_ev	-40964.0631
PM7_Dipole_Debye	1.46857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	463.94
PM7_COSMO_Volue_cubic_ang	549.26
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.214328363465602
OPENEYE_Name	1-(2-benzhydryloxyethyl)-4-[(~{E})-cinnamyl]piperazine
SMILES	c1ccc(cc1)C=CCN2CCN(CC2)CCOC(c3ccccc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)/C=C/CN1CCN(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
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/b13-10+
AuxInfo	1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7334,-6.008,0;3.8778,5.5126,0;-2.143,5.5126,0;.8659,-5.5105,0;2.6009,-5.5105,0;3.3803,4.6451,0;3.3803,6.3801,0;-1.6455,6.3801,0;-1.6455,4.6451,0;.8659,-4.5053,0;2.6009,-4.5053,0;2.3751,4.6451,0;2.3751,6.3801,0;-.6403,6.3801,0;-.6403,4.6451,0;1.7334,-3.9976,0;1.8674,5.5126,0;-.1326,5.5126,0;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;.8674,2.5126,0;.8674,3.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;1.7334,-6.508,0;4.3778,5.5126,0;-2.643,5.5126,0;.4333,-5.7611,0;3.0336,-5.7611,0;3.6309,4.2124,0;3.6309,6.8127,0;-1.8961,6.8128,0;-1.8961,4.2125,0;.4322,-4.2566,0;3.0347,-4.2566,0;2.1264,4.2114,0;2.1264,6.8138,0;-.3916,6.8138,0;-.3916,4.2114,0;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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,6.0126,0;
Duplicates	DB17027_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17027_p0.sdf