CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08903_p0 (8524)

Formula C₃₂H₃₁BrN₂O₂

MW 555.51

InChIKey QUIJNHUBAXPXFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.41

logP 7.1305

PSA 45.59

MR 155.357

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.6351

PM7_Total_Energy_ev -5532.36867

PM7_Electronic_Energy_ev -58120.6792

PM7_Dipole_Debye 1.27095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 497.45

PM7_COSMO_Volue_cubic_ang 628.61

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 3.3495719566118556

OPENEYE_Name (1~{R},2~{S})-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol

SMILES c1ccc(cc1)C(c2cc3cc(ccc3nc2OC)Br)C(c4cccc5c4cccc5)(CCN(C)C)O

Canonical_SMILES COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc2c1cccc2)(CCN(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

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/t30-,32-/m1/s1

AuxInfo 1/0/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.0927,-4.1368,0;9.6213,.5777,0;8.7519,1.0832,0;4.0927,-4.1453,0;2.595,-3.2694,0;7.8732,-2.4253,0;9.6156,-.4228,0;7.8767,.588,0;8.7441,-1.9241,0;4.6001,-3.2776,0;3.1025,-2.4017,0;7.0044,-1.9188,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;8.7484,-.9241,0;7.8795,-.4175,0;1.7371,0,0;4.1076,-2.4014,0;7.0066,-.9111,0;3.4805,-.0073,0;1.7414,1.0089,0;;3.4848,1.0014,0;8.0105,2.5564,0;6.5154,3.4308,0;4.3588,2.4968,0;6.0008,.8356,0;6.5057,1.6988,0;4.9911,-.8908,0;5.496,-.0276,0;2.6125,1.5125,0;7.0105,2.562,0;4.6328,.4773,0;4.3535,1.4968,0;-.8653,-.5013,0;2.8402,-4.5684,0;10.0554,.8258,0;8.7548,1.5831,0;4.3396,-4.5801,0;2.095,-3.2673,0;7.8718,-2.9253,0;10.0479,-.6739,0;7.4444,.8393,0;9.1764,-2.1753,0;5.1001,-3.2819,0;2.8536,-1.968,0;6.5706,-2.1674,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;8.0077,2.0564,0;8.0133,3.0564,0;8.5105,2.5536,0;6.9498,3.6784,0;6.2678,3.8653,0;6.081,3.1833,0;3.8588,2.4994,0;4.8588,2.4941,0;4.3615,2.9968,0;6.4324,.5832,0;5.5692,1.088,0;6.9373,1.4464,0;6.0741,1.9513,0;5.4227,-1.1432,0;4.1983,.2297,0;

Duplicates DB08903_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p0.sdf

Formula	C₃₂H₃₁BrN₂O₂
MW	555.51
InChIKey	QUIJNHUBAXPXFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.41
logP	7.1305
PSA	45.59
MR	155.357
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.6351
PM7_Total_Energy_ev	-5532.36867
PM7_Electronic_Energy_ev	-58120.6792
PM7_Dipole_Debye	1.27095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	497.45
PM7_COSMO_Volue_cubic_ang	628.61
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	3.3495719566118556
OPENEYE_Name	(1~{R},2~{S})-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol
SMILES	c1ccc(cc1)C(c2cc3cc(ccc3nc2OC)Br)C(c4cccc5c4cccc5)(CCN(C)C)O
Canonical_SMILES	COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc2c1cccc2)(CCN(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
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/t30-,32-/m1/s1
AuxInfo	1/0/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.0927,-4.1368,0;9.6213,.5777,0;8.7519,1.0832,0;4.0927,-4.1453,0;2.595,-3.2694,0;7.8732,-2.4253,0;9.6156,-.4228,0;7.8767,.588,0;8.7441,-1.9241,0;4.6001,-3.2776,0;3.1025,-2.4017,0;7.0044,-1.9188,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;8.7484,-.9241,0;7.8795,-.4175,0;1.7371,0,0;4.1076,-2.4014,0;7.0066,-.9111,0;3.4805,-.0073,0;1.7414,1.0089,0;;3.4848,1.0014,0;8.0105,2.5564,0;6.5154,3.4308,0;4.3588,2.4968,0;6.0008,.8356,0;6.5057,1.6988,0;4.9911,-.8908,0;5.496,-.0276,0;2.6125,1.5125,0;7.0105,2.562,0;4.6328,.4773,0;4.3535,1.4968,0;-.8653,-.5013,0;2.8402,-4.5684,0;10.0554,.8258,0;8.7548,1.5831,0;4.3396,-4.5801,0;2.095,-3.2673,0;7.8718,-2.9253,0;10.0479,-.6739,0;7.4444,.8393,0;9.1764,-2.1753,0;5.1001,-3.2819,0;2.8536,-1.968,0;6.5706,-2.1674,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;8.0077,2.0564,0;8.0133,3.0564,0;8.5105,2.5536,0;6.9498,3.6784,0;6.2678,3.8653,0;6.081,3.1833,0;3.8588,2.4994,0;4.8588,2.4941,0;4.3615,2.9968,0;6.4324,.5832,0;5.5692,1.088,0;6.9373,1.4464,0;6.0741,1.9513,0;5.4227,-1.1432,0;4.1983,.2297,0;
Duplicates	DB08903_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08903_p0.sdf