CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12092_s0_p0 (9823)

Formula C₂₄H₂₈N₂O₃

MW 392.5

InChIKey HRRBJVNMSRJFHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.4132

PSA 45.17

MR 123.489

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.79914

PM7_Total_Energy_ev -4581.98839

PM7_Electronic_Energy_ev -40390.90344

PM7_Dipole_Debye 2.34244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.16

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 405.39

PM7_COSMO_Volue_cubic_ang 497.66

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.16

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 2.5495405127865376

OPENEYE_Name (2~{S})-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-naphthyloxy)propan-2-ol

SMILES c1ccc2c(c1)cccc2OCC(CN3CCN(CC3)c4ccccc4OC)O

Canonical_SMILES COc1ccccc1N1CCN(CC1)C[C@@H](COc1cccc2c1cccc2)O

InChI 1/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3

InChI_3D 1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,8,7,9,10,11,19,20,17,18,22,23,12,24,13,14,15,16,26,25,27,28,29/E:(13,14)(15,16)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d11s13;d10s14;;;s17;s18;;;;s22s23;s14s17s18;s19s20s22;s24;s16s21;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;/rC:1.7346,9.0215,0;.865,8.5163,0;1.7395,-2.9977,0;.8763,-3.5027,0;3.4781,6.0158,0;2.601,8.5211,0;.8618,7.5108,0;3.4739,7.0207,0;1.7394,-1.9976,0;.0043,-3.0027,0;2.6078,5.5117,0;2.6071,7.5195,0;1.7369,7.0154,0;.8674,-1.4976,0;1.7334,6.0126,0;-.0046,-1.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,3.5126,0;-.8721,-1.5002,0;.8674,5.5126,0;1.7339,9.5215,0;.432,8.7664,0;2.1732,-3.2464,0;.8785,-4.0027,0;3.9118,5.767,0;3.0332,8.7724,0;.4295,7.2597,0;3.9062,7.2719,0;2.172,-1.747,0;-.4272,-3.2553,0;2.609,5.0118,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;-.3826,3.0796,0;

Duplicates DB12092_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p0.sdf

Formula	C₂₄H₂₈N₂O₃
MW	392.5
InChIKey	HRRBJVNMSRJFHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.4132
PSA	45.17
MR	123.489
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.79914
PM7_Total_Energy_ev	-4581.98839
PM7_Electronic_Energy_ev	-40390.90344
PM7_Dipole_Debye	2.34244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.16
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	405.39
PM7_COSMO_Volue_cubic_ang	497.66
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.16
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	2.5495405127865376
OPENEYE_Name	(2~{S})-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-naphthyloxy)propan-2-ol
SMILES	c1ccc2c(c1)cccc2OCC(CN3CCN(CC3)c4ccccc4OC)O
Canonical_SMILES	COc1ccccc1N1CCN(CC1)C[C@@H](COc1cccc2c1cccc2)O
InChI	1/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3
InChI_3D	1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,8,7,9,10,11,19,20,17,18,22,23,12,24,13,14,15,16,26,25,27,28,29/E:(13,14)(15,16)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d11s13;d10s14;;;s17;s18;;;;s22s23;s14s17s18;s19s20s22;s24;s16s21;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;/rC:1.7346,9.0215,0;.865,8.5163,0;1.7395,-2.9977,0;.8763,-3.5027,0;3.4781,6.0158,0;2.601,8.5211,0;.8618,7.5108,0;3.4739,7.0207,0;1.7394,-1.9976,0;.0043,-3.0027,0;2.6078,5.5117,0;2.6071,7.5195,0;1.7369,7.0154,0;.8674,-1.4976,0;1.7334,6.0126,0;-.0046,-1.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,3.5126,0;-.8721,-1.5002,0;.8674,5.5126,0;1.7339,9.5215,0;.432,8.7664,0;2.1732,-3.2464,0;.8785,-4.0027,0;3.9118,5.767,0;3.0332,8.7724,0;.4295,7.2597,0;3.9062,7.2719,0;2.172,-1.747,0;-.4272,-3.2553,0;2.609,5.0118,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;-.3826,3.0796,0;
Duplicates	DB12092_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p0.sdf