CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06618_p7 (5958)

Formula C₂₃H₃₃N₂O₂

MW 369.53

InChIKey UVSWWUWQVAQPJR-JBYSLGQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.5867

PSA 26.14

MR 119.806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.33753

PM7_Total_Energy_ev -4226.11019

PM7_Electronic_Energy_ev -34929.18702

PM7_Dipole_Debye 12.96937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.184

PM7_LUMO_Energy_ev -3.665

PM7_COSMO_Area_square_ang 436.03

PM7_COSMO_Volue_cubic_ang 488.92

PM7_Electron_Affinity_ev 3.665

PM7_Ionization_Energy_ev 10.184

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -6.9245

PM7_Electronigativity_ev 6.9245

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 7.355223232090811

OPENEYE_Name 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazin-4-ium

SMILES c1ccc(cc1)CCC[NH+]2CCN(CC2)CCc3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(CCN2CC[NH+](CC2)CCCc2ccccc2)ccc1OC

InChI 1/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3/p+1/fC23H33N2O2/h24H/q+1

InChI_3D 1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,3,21,4,5,19,6,7,20,23,22,15,16,13,14,8,9,10,11,12,25,24,26,27/E:(4,5)(7,8)(15,16)(17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s13;s14;;;s9;s10;s19;s20;s21;s13s14s22;s15s16s23;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-3.4881,6.683,0;-2.5041,6.8614,0;-3.831,5.7436,0;-1.8565,6.0926,0;-3.1834,4.9748,0;.0021,-3.9989,0;-.0023,-4.9989,0;1.7372,-4.0015,0;-2.1928,5.1454,0;.8674,-3.4976,0;.8675,-5.5028,0;1.7417,-5.0066,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.0084,-7.7489,0;2.6055,-6.5079,0;-1.5486,4.3806,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8598,-7.2527,0;2.607,-5.5079,0;-3.8102,7.0654,0;-2.3347,7.3318,0;-4.3234,5.6565,0;-1.3645,6.1818,0;-3.3549,4.5051,0;-.4306,-3.7482,0;-.436,-5.2476,0;2.1698,-3.7508,0;-.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;-.2565,-7.3148,0;.2397,-8.183,0;-.4425,-7.997,0;2.1055,-6.5071,0;3.1055,-6.5086,0;2.6048,-7.0079,0;-1.1662,4.7027,0;-1.931,4.0585,0;.3674,-2.4976,0;1.3674,-2.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB06618_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p7.sdf

Formula	C₂₃H₃₃N₂O₂
MW	369.53
InChIKey	UVSWWUWQVAQPJR-JBYSLGQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.5867
PSA	26.14
MR	119.806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.33753
PM7_Total_Energy_ev	-4226.11019
PM7_Electronic_Energy_ev	-34929.18702
PM7_Dipole_Debye	12.96937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.184
PM7_LUMO_Energy_ev	-3.665
PM7_COSMO_Area_square_ang	436.03
PM7_COSMO_Volue_cubic_ang	488.92
PM7_Electron_Affinity_ev	3.665
PM7_Ionization_Energy_ev	10.184
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-6.9245
PM7_Electronigativity_ev	6.9245
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	7.355223232090811
OPENEYE_Name	1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazin-4-ium
SMILES	c1ccc(cc1)CCC[NH+]2CCN(CC2)CCc3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(CCN2CC[NH+](CC2)CCCc2ccccc2)ccc1OC
InChI	1/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3/p+1/fC23H33N2O2/h24H/q+1
InChI_3D	1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,3,21,4,5,19,6,7,20,23,22,15,16,13,14,8,9,10,11,12,25,24,26,27/E:(4,5)(7,8)(15,16)(17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s13;s14;;;s9;s10;s19;s20;s21;s13s14s22;s15s16s23;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-3.4881,6.683,0;-2.5041,6.8614,0;-3.831,5.7436,0;-1.8565,6.0926,0;-3.1834,4.9748,0;.0021,-3.9989,0;-.0023,-4.9989,0;1.7372,-4.0015,0;-2.1928,5.1454,0;.8674,-3.4976,0;.8675,-5.5028,0;1.7417,-5.0066,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.0084,-7.7489,0;2.6055,-6.5079,0;-1.5486,4.3806,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8598,-7.2527,0;2.607,-5.5079,0;-3.8102,7.0654,0;-2.3347,7.3318,0;-4.3234,5.6565,0;-1.3645,6.1818,0;-3.3549,4.5051,0;-.4306,-3.7482,0;-.436,-5.2476,0;2.1698,-3.7508,0;-.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;-.2565,-7.3148,0;.2397,-8.183,0;-.4425,-7.997,0;2.1055,-6.5071,0;3.1055,-6.5086,0;2.6048,-7.0079,0;-1.1662,4.7027,0;-1.931,4.0585,0;.3674,-2.4976,0;1.3674,-2.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB06618_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p7.sdf