CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14067_s0_p0 (11792)

Formula C₃₀H₃₁N₃O₃

MW 481.59

InChIKey KLWUUPVJTLHYIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.8266

PSA 65.9

MR 148.535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.37696

PM7_Total_Energy_ev -5545.90122

PM7_Electronic_Energy_ev -53598.04934

PM7_Dipole_Debye 5.82463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 479.92

PM7_COSMO_Volue_cubic_ang 600.15

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.056920460230115

OPENEYE_Name 1-[4-[(2~{S})-2-hydroxy-3-(5-quinolyloxy)propyl]piperazin-1-yl]-2,2-diphenyl-ethanone

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3CCN(CC3)CC(COc4cccc5c4cccn5)O

Canonical_SMILES O[C@@H](CN1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)COc1cccc2c1cccn2

InChI 1/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2

InChI_3D 1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2/t25-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,11,12,13,9,14,15,16,25,26,23,24,27,28,18,19,30,17,20,21,29,22,31,33,32,35,34,36/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)(23,24)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;s3;d4;s5;d6;d7;s7;s8;s9;d10s11;d12s13;s14d17;d15s17;;;;s23;s24;;;s18s19s22;s27s28;d16s20;s22s23s24;s25s26s27;d22;s30;s21s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s35;/rC:-5.1904,-9.7713,0;-8.9548,-6.0149,0;-4.3234,-9.2729,0;-6.0584,-9.2747,0;-8.4564,-6.8819,0;-8.4582,-5.1469,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-4.3245,-8.2677,0;-6.0595,-8.2695,0;-7.4512,-6.8808,0;-7.453,-5.1458,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;-5.1925,-7.7609,0;-6.9444,-6.0128,0;1.7414,1.0089,0;.8707,-.4993,0;-5.1955,-5.0109,0;-3.4648,-5.0114,0;-4.3338,-3.51,0;-2.5949,-4.5079,0;-3.4639,-3.0065,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-5.1944,-6.0109,0;-.8592,-2.5012,0;2.6125,1.5125,0;-4.33,-4.51,0;-2.5902,-3.503,0;-6.062,-4.5118,0;-.3583,-3.3666,0;.8718,-1.4993,0;-5.1899,-10.2713,0;-9.4548,-6.0154,0;-3.8905,-9.523,0;-6.4908,-9.5258,0;-8.7066,-7.3148,0;-8.7093,-4.7145,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-3.891,-8.0185,0;-6.4935,-8.0213,0;-7.202,-7.3143,0;-7.2048,-4.7118,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.7865,-5.3942,0;-3.1434,-5.3944,0;-4.5058,-3.0405,0;-4.826,-3.5982,0;-2.4243,-4.9779,0;-2.1023,-4.4225,0;-3.1444,-2.6219,0;-3.7865,-2.6244,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-4.6944,-6.0104,0;-1.1097,-2.0684,0;-.6078,-3.7999,0;

Duplicates DB14067_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p0.sdf

Formula	C₃₀H₃₁N₃O₃
MW	481.59
InChIKey	KLWUUPVJTLHYIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.8266
PSA	65.9
MR	148.535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.37696
PM7_Total_Energy_ev	-5545.90122
PM7_Electronic_Energy_ev	-53598.04934
PM7_Dipole_Debye	5.82463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	479.92
PM7_COSMO_Volue_cubic_ang	600.15
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.056920460230115
OPENEYE_Name	1-[4-[(2~{S})-2-hydroxy-3-(5-quinolyloxy)propyl]piperazin-1-yl]-2,2-diphenyl-ethanone
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3CCN(CC3)CC(COc4cccc5c4cccn5)O
Canonical_SMILES	O[C@@H](CN1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)COc1cccc2c1cccn2
InChI	1/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2
InChI_3D	1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2/t25-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,11,12,13,9,14,15,16,25,26,23,24,27,28,18,19,30,17,20,21,29,22,31,33,32,35,34,36/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)(23,24)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d8;s3;d4;s5;d6;d7;s7;s8;s9;d10s11;d12s13;s14d17;d15s17;;;;s23;s24;;;s18s19s22;s27s28;d16s20;s22s23s24;s25s26s27;d22;s30;s21s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s35;/rC:-5.1904,-9.7713,0;-8.9548,-6.0149,0;-4.3234,-9.2729,0;-6.0584,-9.2747,0;-8.4564,-6.8819,0;-8.4582,-5.1469,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-4.3245,-8.2677,0;-6.0595,-8.2695,0;-7.4512,-6.8808,0;-7.453,-5.1458,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;-5.1925,-7.7609,0;-6.9444,-6.0128,0;1.7414,1.0089,0;.8707,-.4993,0;-5.1955,-5.0109,0;-3.4648,-5.0114,0;-4.3338,-3.51,0;-2.5949,-4.5079,0;-3.4639,-3.0065,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-5.1944,-6.0109,0;-.8592,-2.5012,0;2.6125,1.5125,0;-4.33,-4.51,0;-2.5902,-3.503,0;-6.062,-4.5118,0;-.3583,-3.3666,0;.8718,-1.4993,0;-5.1899,-10.2713,0;-9.4548,-6.0154,0;-3.8905,-9.523,0;-6.4908,-9.5258,0;-8.7066,-7.3148,0;-8.7093,-4.7145,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-3.891,-8.0185,0;-6.4935,-8.0213,0;-7.202,-7.3143,0;-7.2048,-4.7118,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.7865,-5.3942,0;-3.1434,-5.3944,0;-4.5058,-3.0405,0;-4.826,-3.5982,0;-2.4243,-4.9779,0;-2.1023,-4.4225,0;-3.1444,-2.6219,0;-3.7865,-2.6244,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-4.6944,-6.0104,0;-1.1097,-2.0684,0;-.6078,-3.7999,0;
Duplicates	DB14067_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p0.sdf