CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13564_s0_p7 (11324)

Formula C₂₃H₃₃N₂O₃

MW 385.53

InChIKey VSTNNAYSCJQCQI-DLEPEWHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.8303

PSA 46.37

MR 119.768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.88421

PM7_Total_Energy_ev -4520.85293

PM7_Electronic_Energy_ev -40047.37263

PM7_Dipole_Debye 4.40566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.716

PM7_LUMO_Energy_ev -3.68

PM7_COSMO_Area_square_ang 419.73

PM7_COSMO_Volue_cubic_ang 508.82

PM7_Electron_Affinity_ev 3.68

PM7_Ionization_Energy_ev 11.716

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -7.698

PM7_Electronigativity_ev 7.698

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 7.374216525634644

OPENEYE_Name (1~{R},2~{S})-1-methoxy-3-[4-[(2~{R})-2-methoxy-2-phenyl-ethyl]piperazin-1-ium-1-yl]-1-phenyl-propan-2-ol

SMILES c1ccc(cc1)C(CN2CC[NH+](CC2)CC(C(c3ccccc3)OC)O)OC

Canonical_SMILES CO[C@H](c1ccccc1)CN1CC[N@H+](CC1)C[C@@H]([C@@H](c1ccccc1)OC)O

InChI 1/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3/p+1/fC23H33N2O3/h24H/q+1

InChI_3D 1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3/p+1/t21-,22-,23+/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,15,16,13,14,20,19,11,12,23,21,22,25,24,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;;;s11s19;s12;s20s22;s13s14s19;s15s16s20;s23;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s25;/rC:.8674,-5.508,0;-3.4881,6.683,0;1.7349,-5.0105,0;-.0001,-5.0105,0;-3.831,5.7436,0;-2.5041,6.8614,0;1.7349,-4.0053,0;-.0001,-4.0053,0;-3.1834,4.9748,0;-1.8565,6.0926,0;.8674,-3.4976,0;-2.1928,5.1454,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.8674,-2.4976,0;-3.0782,3.0921,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.1395,4.2601,0;1.8674,-2.4976,0;-2.3134,3.7364,0;.8674,-6.008,0;-3.8102,7.0654,0;2.1675,-5.2611,0;-.4328,-5.2611,0;-4.3234,5.6565,0;-2.3347,7.3318,0;2.1686,-3.7566,0;-.4339,-3.7566,0;-3.3549,4.5051,0;-1.3645,6.1818,0;-.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;2.8674,-2.9976,0;2.8674,-1.9976,0;3.3674,-2.4976,0;-3.4003,3.4745,0;-2.7561,2.7097,0;-3.4606,2.77,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;.3674,-2.4976,0;-1.1662,4.7027,0;-1.2867,3.2937,0;.3307,4.09,0;1.1895,1.895,0;

Duplicates DB13564_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p7.sdf

Formula	C₂₃H₃₃N₂O₃
MW	385.53
InChIKey	VSTNNAYSCJQCQI-DLEPEWHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.8303
PSA	46.37
MR	119.768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.88421
PM7_Total_Energy_ev	-4520.85293
PM7_Electronic_Energy_ev	-40047.37263
PM7_Dipole_Debye	4.40566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.716
PM7_LUMO_Energy_ev	-3.68
PM7_COSMO_Area_square_ang	419.73
PM7_COSMO_Volue_cubic_ang	508.82
PM7_Electron_Affinity_ev	3.68
PM7_Ionization_Energy_ev	11.716
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-7.698
PM7_Electronigativity_ev	7.698
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	7.374216525634644
OPENEYE_Name	(1~{R},2~{S})-1-methoxy-3-[4-[(2~{R})-2-methoxy-2-phenyl-ethyl]piperazin-1-ium-1-yl]-1-phenyl-propan-2-ol
SMILES	c1ccc(cc1)C(CN2CC[NH+](CC2)CC(C(c3ccccc3)OC)O)OC
Canonical_SMILES	CO[C@H](c1ccccc1)CN1CC[N@H+](CC1)C[C@@H]([C@@H](c1ccccc1)OC)O
InChI	1/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3/p+1/fC23H33N2O3/h24H/q+1
InChI_3D	1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3/p+1/t21-,22-,23+/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,15,16,13,14,20,19,11,12,23,21,22,25,24,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;;;s11s19;s12;s20s22;s13s14s19;s15s16s20;s23;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s25;/rC:.8674,-5.508,0;-3.4881,6.683,0;1.7349,-5.0105,0;-.0001,-5.0105,0;-3.831,5.7436,0;-2.5041,6.8614,0;1.7349,-4.0053,0;-.0001,-4.0053,0;-3.1834,4.9748,0;-1.8565,6.0926,0;.8674,-3.4976,0;-2.1928,5.1454,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.8674,-2.4976,0;-3.0782,3.0921,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.1395,4.2601,0;1.8674,-2.4976,0;-2.3134,3.7364,0;.8674,-6.008,0;-3.8102,7.0654,0;2.1675,-5.2611,0;-.4328,-5.2611,0;-4.3234,5.6565,0;-2.3347,7.3318,0;2.1686,-3.7566,0;-.4339,-3.7566,0;-3.3549,4.5051,0;-1.3645,6.1818,0;-.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;2.8674,-2.9976,0;2.8674,-1.9976,0;3.3674,-2.4976,0;-3.4003,3.4745,0;-2.7561,2.7097,0;-3.4606,2.77,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;.3674,-2.4976,0;-1.1662,4.7027,0;-1.2867,3.2937,0;.3307,4.09,0;1.1895,1.895,0;
Duplicates	DB13564_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13564_s0_p7.sdf