CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08903_p7 (8525)

Formula C₃₂H₃₂BrN₂O₂

MW 556.52

InChIKey QUIJNHUBAXPXFS-MMMQEATHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.41

logP 5.7134

PSA 46.79

MR 156.615

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.7357

PM7_Total_Energy_ev -5539.73929

PM7_Electronic_Energy_ev -58668.48871

PM7_Dipole_Debye 19.90055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.99

PM7_LUMO_Energy_ev -3.642

PM7_COSMO_Area_square_ang 496.64

PM7_COSMO_Volue_cubic_ang 620.88

PM7_Electron_Affinity_ev 3.642

PM7_Ionization_Energy_ev 10.99

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -7.316

PM7_Electronigativity_ev 7.316

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 7.28413935764834

OPENEYE_Name [(3~{S},4~{R})-4-(6-bromo-2-methoxy-3-quinolyl)-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2cc3cc(ccc3nc2OC)Br)C(c4cccc5c4cccc5)(CC[NH+](C)C)O

Canonical_SMILES COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)Br

InChI 1/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+1/fC32H32BrN2O2/h35H/q+1

InChI_3D 1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+1/t30-,32-/m1/s1

AuxInfo 1/1/N:26,27,28,1,4,5,2,3,6,7,10,11,9,8,12,14,13,29,30,16,15,17,20,19,24,18,22,21,23,31,25,32,37,33,34,35,36/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d7s9;d8s17;d15s16;d10s11;d12s18;s15;s13s19;s14d16;d22;;;;;s29;s20s22;s21s29s31;d23s25;s26s27s30;s32;s25s28;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s35;s34;/rC:6.8896,2.3552,0;5.9811,-5.6464,0;5.1143,-5.1363,0;7.3872,1.4878,0;5.8896,2.3637,0;7.7415,-2.6505,0;6.8503,-5.1508,0;5.1169,-4.1308,0;7.7316,-3.6553,0;6.8797,.6201,0;5.3821,1.496,0;6.8741,-2.1416,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;6.8621,-4.1492,0;5.9947,-3.6403,0;1.7371,0,0;5.8746,.6198,0;5.9969,-2.6375,0;3.4805,-.0073,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.1085,-3.8388,0;1.7501,-2.4707,0;5.2168,.9922,0;3.9814,-2.6172,0;3.4766,-3.4804,0;4.9911,-.8908,0;4.4863,-1.754,0;2.6125,1.5125,0;2.6133,-2.9756,0;3.6231,-1.2491,0;4.3535,1.4968,0;-.8653,-.5013,0;7.142,2.7868,0;5.9777,-6.1464,0;4.68,-5.384,0;7.8872,1.4857,0;5.6426,2.7985,0;8.1766,-2.4041,0;7.2812,-5.4045,0;4.6859,-3.8772,0;8.1625,-3.9089,0;7.1286,.1864,0;4.8821,1.5003,0;6.8781,-1.6416,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;2.5401,-4.0912,0;1.6769,-3.5863,0;1.8561,-4.2704,0;1.4977,-2.9023,0;2.0026,-2.0391,0;1.3185,-2.2183,0;4.9645,.5605,0;5.6485,.7399,0;5.4691,1.4238,0;3.5498,-2.3648,0;4.413,-2.8696,0;3.2241,-3.912,0;3.9082,-3.7328,0;5.4227,-1.1432,0;3.1886,-1.4967,0;2.8658,-2.544,0;

Duplicates DB08903_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p7.sdf

Formula	C₃₂H₃₂BrN₂O₂
MW	556.52
InChIKey	QUIJNHUBAXPXFS-MMMQEATHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.41
logP	5.7134
PSA	46.79
MR	156.615
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.7357
PM7_Total_Energy_ev	-5539.73929
PM7_Electronic_Energy_ev	-58668.48871
PM7_Dipole_Debye	19.90055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.99
PM7_LUMO_Energy_ev	-3.642
PM7_COSMO_Area_square_ang	496.64
PM7_COSMO_Volue_cubic_ang	620.88
PM7_Electron_Affinity_ev	3.642
PM7_Ionization_Energy_ev	10.99
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-7.316
PM7_Electronigativity_ev	7.316
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	7.28413935764834
OPENEYE_Name	[(3~{S},4~{R})-4-(6-bromo-2-methoxy-3-quinolyl)-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2cc3cc(ccc3nc2OC)Br)C(c4cccc5c4cccc5)(CC[NH+](C)C)O
Canonical_SMILES	COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)Br
InChI	1/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+1/fC32H32BrN2O2/h35H/q+1
InChI_3D	1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+1/t30-,32-/m1/s1
AuxInfo	1/1/N:26,27,28,1,4,5,2,3,6,7,10,11,9,8,12,14,13,29,30,16,15,17,20,19,24,18,22,21,23,31,25,32,37,33,34,35,36/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d7s9;d8s17;d15s16;d10s11;d12s18;s15;s13s19;s14d16;d22;;;;;s29;s20s22;s21s29s31;d23s25;s26s27s30;s32;s25s28;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s35;s34;/rC:6.8896,2.3552,0;5.9811,-5.6464,0;5.1143,-5.1363,0;7.3872,1.4878,0;5.8896,2.3637,0;7.7415,-2.6505,0;6.8503,-5.1508,0;5.1169,-4.1308,0;7.7316,-3.6553,0;6.8797,.6201,0;5.3821,1.496,0;6.8741,-2.1416,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;6.8621,-4.1492,0;5.9947,-3.6403,0;1.7371,0,0;5.8746,.6198,0;5.9969,-2.6375,0;3.4805,-.0073,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.1085,-3.8388,0;1.7501,-2.4707,0;5.2168,.9922,0;3.9814,-2.6172,0;3.4766,-3.4804,0;4.9911,-.8908,0;4.4863,-1.754,0;2.6125,1.5125,0;2.6133,-2.9756,0;3.6231,-1.2491,0;4.3535,1.4968,0;-.8653,-.5013,0;7.142,2.7868,0;5.9777,-6.1464,0;4.68,-5.384,0;7.8872,1.4857,0;5.6426,2.7985,0;8.1766,-2.4041,0;7.2812,-5.4045,0;4.6859,-3.8772,0;8.1625,-3.9089,0;7.1286,.1864,0;4.8821,1.5003,0;6.8781,-1.6416,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;2.5401,-4.0912,0;1.6769,-3.5863,0;1.8561,-4.2704,0;1.4977,-2.9023,0;2.0026,-2.0391,0;1.3185,-2.2183,0;4.9645,.5605,0;5.6485,.7399,0;5.4691,1.4238,0;3.5498,-2.3648,0;4.413,-2.8696,0;3.2241,-3.912,0;3.9082,-3.7328,0;5.4227,-1.1432,0;3.1886,-1.4967,0;2.8658,-2.544,0;
Duplicates	DB08903_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p7.sdf