CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12092_s0_p7 (9824)

Formula C₂₄H₂₉N₂O₃

MW 393.5

InChIKey HRRBJVNMSRJFHQ-LALYGNQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.6274

PSA 46.37

MR 124.452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.78051

PM7_Total_Energy_ev -4589.52161

PM7_Electronic_Energy_ev -42305.62621

PM7_Dipole_Debye 5.86092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.934

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 389.97

PM7_COSMO_Volue_cubic_ang 499.81

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 10.934

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -7.2465

PM7_Electronigativity_ev 7.2465

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 7.120238949152542

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

SMILES c1ccc2c(c1)cccc2OCC(C[NH+]3CCN(CC3)c4ccccc4OC)O

Canonical_SMILES COc1ccccc1N1CC[NH+](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/p+1/fC24H29N2O3/h25H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-3.7903,8.3877,0;-4.1299,7.4411,0;1.7395,-2.9977,0;.8763,-3.5027,0;-.5204,7.2122,0;-2.8053,8.5632,0;-3.4845,6.6701,0;-1.171,7.978,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.8612,6.2661,0;-2.1552,7.8011,0;-2.4961,6.8549,0;.8674,-1.4976,0;-1.8526,6.0858,0;-.0046,-1.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.2601,2.851,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.6691,2.9716,0;-.8721,-1.5002,0;-2.1928,5.1454,0;-4.1129,8.7697,0;-4.6222,7.3535,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.0284,7.3014,0;-2.6366,9.0339,0;-3.6533,6.1994,0;-1.0022,8.4487,0;2.172,-1.747,0;-.4272,-3.2553,0;-.5382,5.8844,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;-1.5814,2.4793,0;1.1895,1.895,0;

Duplicates DB12092_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p7.sdf

Formula	C₂₄H₂₉N₂O₃
MW	393.5
InChIKey	HRRBJVNMSRJFHQ-LALYGNQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.6274
PSA	46.37
MR	124.452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.78051
PM7_Total_Energy_ev	-4589.52161
PM7_Electronic_Energy_ev	-42305.62621
PM7_Dipole_Debye	5.86092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.934
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	389.97
PM7_COSMO_Volue_cubic_ang	499.81
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	10.934
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-7.2465
PM7_Electronigativity_ev	7.2465
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	7.120238949152542
OPENEYE_Name	(2~{S})-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(1-naphthyloxy)propan-2-ol
SMILES	c1ccc2c(c1)cccc2OCC(C[NH+]3CCN(CC3)c4ccccc4OC)O
Canonical_SMILES	COc1ccccc1N1CC[NH+](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/p+1/fC24H29N2O3/h25H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-3.7903,8.3877,0;-4.1299,7.4411,0;1.7395,-2.9977,0;.8763,-3.5027,0;-.5204,7.2122,0;-2.8053,8.5632,0;-3.4845,6.6701,0;-1.171,7.978,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.8612,6.2661,0;-2.1552,7.8011,0;-2.4961,6.8549,0;.8674,-1.4976,0;-1.8526,6.0858,0;-.0046,-1.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.2601,2.851,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.6691,2.9716,0;-.8721,-1.5002,0;-2.1928,5.1454,0;-4.1129,8.7697,0;-4.6222,7.3535,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.0284,7.3014,0;-2.6366,9.0339,0;-3.6533,6.1994,0;-1.0022,8.4487,0;2.172,-1.747,0;-.4272,-3.2553,0;-.5382,5.8844,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;-1.5814,2.4793,0;1.1895,1.895,0;
Duplicates	DB12092_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12092_s0_p7.sdf