CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14067_s0_p7 (11793)

Formula C₃₀H₃₂N₃O₃

MW 482.6

InChIKey KLWUUPVJTLHYIM-CNCIBMSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.0408

PSA 67.1

MR 149.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.51205

PM7_Total_Energy_ev -5553.18382

PM7_Electronic_Energy_ev -55738.60515

PM7_Dipole_Debye 9.20134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.549

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 468.4

PM7_COSMO_Volue_cubic_ang 607.8

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 11.549

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -7.718

PM7_Electronigativity_ev 7.718

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 7.774409292612895

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

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N3CC[NH+](CC3)CC(COc4cccc5c4cccn5)O

Canonical_SMILES O[C@@H](C[NH+]1CCN(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/p+1/fC30H32N3O3/h32H/q+1

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/p+1/t25-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-8.946,-7.5511,0;-4.5806,-10.5883,0;-8.6095,-6.6094,0;-8.3031,-8.3171,0;-5.5223,-10.2518,0;-3.8146,-9.9454,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-7.6201,-6.4319,0;-7.3137,-8.1396,0;-5.6998,-9.2624,0;-3.9921,-8.956,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;-6.9672,-7.1961,0;-4.9356,-8.6095,0;1.7414,1.0089,0;.8707,-.4993,0;-4.2604,-6.7104,0;-2.9364,-5.5958,0;-4.5684,-5.0074,0;-2.5955,-4.6503,0;-4.2274,-4.0619,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-5.2447,-6.887,0;-.8592,-2.5012,0;2.6125,1.5125,0;-3.9212,-5.7697,0;-3.2393,-3.8787,0;-3.6153,-7.4745,0;-.3583,-3.3666,0;.8718,-1.4993,0;-9.4381,-7.6394,0;-4.4923,-11.0805,0;-8.9326,-6.2278,0;-8.4734,-8.7872,0;-5.9039,-10.5749,0;-3.3445,-10.1157,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-7.4519,-5.961,0;-6.9923,-8.5226,0;-6.1707,-9.0942,0;-3.6091,-8.6346,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.9358,-6.0958,0;-2.4438,-5.6816,0;-5.0023,-4.7591,0;-4.8879,-5.392,0;-2.1622,-4.8999,0;-2.2738,-4.2676,0;-4.2309,-3.5619,0;-4.7203,-3.9775,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-5.333,-6.3949,0;-1.1097,-2.0684,0;-.6078,-3.7999,0;-3.4126,-3.4097,0;

Duplicates DB14067_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p7.sdf

Formula	C₃₀H₃₂N₃O₃
MW	482.6
InChIKey	KLWUUPVJTLHYIM-CNCIBMSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.0408
PSA	67.1
MR	149.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.51205
PM7_Total_Energy_ev	-5553.18382
PM7_Electronic_Energy_ev	-55738.60515
PM7_Dipole_Debye	9.20134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.549
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	468.4
PM7_COSMO_Volue_cubic_ang	607.8
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	11.549
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-7.718
PM7_Electronigativity_ev	7.718
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	7.774409292612895
OPENEYE_Name	1-[4-[(2~{S})-2-hydroxy-3-(5-quinolyloxy)propyl]piperazin-4-ium-1-yl]-2,2-diphenyl-ethanone
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N3CC[NH+](CC3)CC(COc4cccc5c4cccn5)O
Canonical_SMILES	O[C@@H](C[NH+]1CCN(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/p+1/fC30H32N3O3/h32H/q+1
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/p+1/t25-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-8.946,-7.5511,0;-4.5806,-10.5883,0;-8.6095,-6.6094,0;-8.3031,-8.3171,0;-5.5223,-10.2518,0;-3.8146,-9.9454,0;0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;-7.6201,-6.4319,0;-7.3137,-8.1396,0;-5.6998,-9.2624,0;-3.9921,-8.956,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;-6.9672,-7.1961,0;-4.9356,-8.6095,0;1.7414,1.0089,0;.8707,-.4993,0;-4.2604,-6.7104,0;-2.9364,-5.5958,0;-4.5684,-5.0074,0;-2.5955,-4.6503,0;-4.2274,-4.0619,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-5.2447,-6.887,0;-.8592,-2.5012,0;2.6125,1.5125,0;-3.9212,-5.7697,0;-3.2393,-3.8787,0;-3.6153,-7.4745,0;-.3583,-3.3666,0;.8718,-1.4993,0;-9.4381,-7.6394,0;-4.4923,-11.0805,0;-8.9326,-6.2278,0;-8.4734,-8.7872,0;-5.9039,-10.5749,0;-3.3445,-10.1157,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;-7.4519,-5.961,0;-6.9923,-8.5226,0;-6.1707,-9.0942,0;-3.6091,-8.6346,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.9358,-6.0958,0;-2.4438,-5.6816,0;-5.0023,-4.7591,0;-4.8879,-5.392,0;-2.1622,-4.8999,0;-2.2738,-4.2676,0;-4.2309,-3.5619,0;-4.7203,-3.9775,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-5.333,-6.3949,0;-1.1097,-2.0684,0;-.6078,-3.7999,0;-3.4126,-3.4097,0;
Duplicates	DB14067_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14067_s0_p7.sdf