CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08990_s0_p7 (8622)

Formula C₂₄H₃₃N₂O₂

MW 381.54

InChIKey BSHWLCACYCVCJE-AGSXRRJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.9908

PSA 33.98

MR 122.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.79705

PM7_Total_Energy_ev -4349.08201

PM7_Electronic_Energy_ev -37460.28598

PM7_Dipole_Debye 6.45074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.648

PM7_LUMO_Energy_ev -3.578

PM7_COSMO_Area_square_ang 440.35

PM7_COSMO_Volue_cubic_ang 506.53

PM7_Electron_Affinity_ev 3.578

PM7_Ionization_Energy_ev 11.648

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -7.613

PM7_Electronigativity_ev 7.613

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 7.181879677819083

OPENEYE_Name (2~{R})-3-[4-[(2~{R})-2-ethoxy-2-phenyl-ethyl]piperazin-1-ium-1-yl]-2-methyl-1-phenyl-propan-1-one

SMILES c1ccc(cc1)C(=O)C(C)C[NH+]2CCN(CC2)CC(c3ccccc3)OCC

Canonical_SMILES CCO[C@H](c1ccccc1)CN1CC[N@H+](CC1)C[C@H](C(=O)c1ccccc1)C

InChI 1/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/p+1/fC24H33N2O2/h25H/q+1

InChI_3D 1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/p+1/t20-,23+/m1/s1

AuxInfo 1/1/N:18,19,22,2,1,5,6,3,4,9,10,7,8,16,17,14,15,21,20,24,12,11,23,13,26,25,27,28/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s14;s15;;;;;s18;s12s20;s13s19s21;s14s15s20;s16s17s21;d13;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:-4.5122,3.8522,0;.8674,-5.508,0;-3.8702,3.0855,0;-4.1747,4.7935,0;-.0001,-5.0105,0;1.7349,-5.0105,0;-2.8806,3.2619,0;-3.1852,4.97,0;-.0001,-4.0053,0;1.7349,-4.0053,0;-2.5331,4.2051,0;.8674,-3.4976,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1326,-2.4976,0;-.1395,4.2601,0;.8674,-1.4976,0;-.2601,2.851,0;-1.1326,-2.4976,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.2084,5.321,0;-.1326,-2.4976,0;-5.0045,3.7644,0;.8674,-6.008,0;-4.041,2.6155,0;-4.4974,5.1755,0;-.4328,-5.2611,0;2.1675,-5.2611,0;-2.5596,2.8786,0;-3.0164,5.4407,0;-.4338,-3.7566,0;2.1686,-3.7566,0;-.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;-2.1326,-2.9976,0;-2.1326,-1.9976,0;-2.6326,-2.4976,0;-.4616,4.6425,0;.1826,3.8777,0;.2429,4.5822,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.1326,-1.9976,0;-1.1326,-2.9976,0;1.3674,-2.4976,0;-1.2867,3.2937,0;1.1895,1.895,0;

Duplicates DB08990_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p7.sdf

Formula	C₂₄H₃₃N₂O₂
MW	381.54
InChIKey	BSHWLCACYCVCJE-AGSXRRJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.9908
PSA	33.98
MR	122.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.79705
PM7_Total_Energy_ev	-4349.08201
PM7_Electronic_Energy_ev	-37460.28598
PM7_Dipole_Debye	6.45074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.648
PM7_LUMO_Energy_ev	-3.578
PM7_COSMO_Area_square_ang	440.35
PM7_COSMO_Volue_cubic_ang	506.53
PM7_Electron_Affinity_ev	3.578
PM7_Ionization_Energy_ev	11.648
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-7.613
PM7_Electronigativity_ev	7.613
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	7.181879677819083
OPENEYE_Name	(2~{R})-3-[4-[(2~{R})-2-ethoxy-2-phenyl-ethyl]piperazin-1-ium-1-yl]-2-methyl-1-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C)C[NH+]2CCN(CC2)CC(c3ccccc3)OCC
Canonical_SMILES	CCO[C@H](c1ccccc1)CN1CC[N@H+](CC1)C[C@H](C(=O)c1ccccc1)C
InChI	1/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/p+1/fC24H33N2O2/h25H/q+1
InChI_3D	1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/p+1/t20-,23+/m1/s1
AuxInfo	1/1/N:18,19,22,2,1,5,6,3,4,9,10,7,8,16,17,14,15,21,20,24,12,11,23,13,26,25,27,28/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s14;s15;;;;;s18;s12s20;s13s19s21;s14s15s20;s16s17s21;d13;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:-4.5122,3.8522,0;.8674,-5.508,0;-3.8702,3.0855,0;-4.1747,4.7935,0;-.0001,-5.0105,0;1.7349,-5.0105,0;-2.8806,3.2619,0;-3.1852,4.97,0;-.0001,-4.0053,0;1.7349,-4.0053,0;-2.5331,4.2051,0;.8674,-3.4976,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1326,-2.4976,0;-.1395,4.2601,0;.8674,-1.4976,0;-.2601,2.851,0;-1.1326,-2.4976,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.2084,5.321,0;-.1326,-2.4976,0;-5.0045,3.7644,0;.8674,-6.008,0;-4.041,2.6155,0;-4.4974,5.1755,0;-.4328,-5.2611,0;2.1675,-5.2611,0;-2.5596,2.8786,0;-3.0164,5.4407,0;-.4338,-3.7566,0;2.1686,-3.7566,0;-.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;-2.1326,-2.9976,0;-2.1326,-1.9976,0;-2.6326,-2.4976,0;-.4616,4.6425,0;.1826,3.8777,0;.2429,4.5822,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.1326,-1.9976,0;-1.1326,-2.9976,0;1.3674,-2.4976,0;-1.2867,3.2937,0;1.1895,1.895,0;
Duplicates	DB08990_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08990_s0_p7.sdf