CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192223_p0 (2534597)

Formula C₃₂H₄₂BrN₆O₅P

MW 701.6

InChIKey DCQNXQAVZPFPPE-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.38

logP 5.9025

PSA 120.12

MR 189.382

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.06369

PM7_Total_Energy_ev -7488.24857

PM7_Electronic_Energy_ev -80276.35664

PM7_Dipole_Debye 7.07657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.809

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 613.23

PM7_COSMO_Volue_cubic_ang 753.69

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 7.809

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -4.127

PM7_Electronigativity_ev 4.127

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 2.312890956002173

OPENEYE_Name 5-bromo-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}2-[2-methoxy-5-methyl-4-[4-[(4~{S})-1,4-oxazepan-4-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCCOCC6)C)Br)P(=O)(C)C)OCCO2

Canonical_SMILES COc1cc(N2CCC(CC2)N2CCOCCC2)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)C

InChI 1/C32H42BrN6O5P/c1-21-18-25(28(41-2)19-26(21)39-11-8-22(9-12-39)38-10-5-14-42-15-13-38)36-32-34-20-23(33)31(37-32)35-24-6-7-27-29(44-17-16-43-27)30(24)45(3,4)40/h6-7,18-20,22H,5,8-17H2,1-4H3,(H2,34,35,36,37)/f/h35-36H

InChI_3D 1S/C32H42BrN6O5P/c1-21-18-25(28(41-2)19-26(21)39-11-8-22(9-12-39)38-10-5-14-42-15-13-38)36-32-34-20-23(33)31(37-32)35-24-6-7-27-29(44-17-16-43-27)30(24)45(3,4)40/h6-7,18-20,22H,5,8-17H2,1-4H3,(H2,34,35,36,37)

AuxInfo 1/1/N:29,30,31,32,17,1,2,18,19,20,21,22,23,24,25,26,27,3,4,5,6,28,14,8,9,7,10,12,11,13,15,16,45,33,37,38,34,36,35,39,43,42,40,41,44/E:(3,4)(8,9)(11,12)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;;s17;s18;s19;;s17;s23;;s26;s18s19;s6;;;;s5d16;d15s16;s7s21s22;s20s23s28;s8s15;s9s16;;s10s26;s11s27;s24s25;s12s30;s13s31s32d39;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;/rC:5.1283,-8.7397,0;6.0944,-9.0184,0;.1383,-5.7389,0;-1.7884,-5.1833,0;2.0062,-9.6532,0;-.1036,-4.7685,0;-1.0632,-4.4872,0;4.8808,-7.7649,0;-.5869,-6.435,0;6.8107,-8.3126,0;6.5645,-7.3375,0;-1.5539,-6.1607,0;5.5996,-7.0689,0;2.7273,-8.953,0;2.4799,-7.984,0;.7976,-8.4087,0;.6361,.776,0;-.8176,-1.8401,0;-2.5029,-2.2524,0;;-.5788,-2.8166,0;-2.2641,-3.2288,0;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;8.4955,-7.8872,0;8.2494,-6.9121,0;-1.7784,-1.563,0;.6179,-4.076,0;-2.0363,-7.8242,0;6.1376,-5.1265,0;4.9221,-4.4037,0;1.0378,-9.3845,0;1.5186,-7.7085,0;-1.3008,-3.5158,0;-1.0058,.0072,0;3.1973,-7.2873,0;-.1636,-8.133,0;4.1993,-5.6192,0;7.7742,-8.5908,0;7.2818,-6.6407,0;-.484,2.2012,0;-2.2753,-6.8532,0;5.1685,-5.3728,0;3.6897,-9.2245,0;4.7691,-9.0875,0;6.2175,-9.503,0;.6187,-5.8774,0;-2.2682,-5.0426,0;2.13,-10.1376,0;1.0884,.9891,0;.9435,.3817,0;-.7641,-1.343,0;-.3187,-1.807,0;-2.9608,-2.4532,0;-2.7798,-1.8361,0;.448,-.222,0;-.1158,-.4864,0;-.1215,-2.6143,0;-.2994,-3.2312,0;-2.3205,-3.7256,0;-2.7631,-3.2605,0;-1.9412,.4124,0;-2.0737,1.0218,0;.5343,2.2417,0;.9188,1.7515,0;-1.8907,1.7853,0;-1.4958,2.2682,0;8.7769,-8.3005,0;8.9516,-7.6822,0;8.748,-6.8753,0;8.2992,-6.4146,0;-2.1813,-1.2669,0;.2716,-3.7153,0;.9641,-4.4367,0;.9786,-3.7298,0;-1.5508,-7.7047,0;-2.5218,-7.9437,0;-1.9168,-8.3097,0;6.0145,-4.6419,0;6.2608,-5.6111,0;6.6222,-5.0033,0;5.4067,-4.2805,0;4.4375,-4.5268,0;4.7989,-3.9191,0;3.0749,-6.8025,0;-.5233,-8.4803,0;

Duplicates CHEMBL5192223_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p0.sdf

Formula	C₃₂H₄₂BrN₆O₅P
MW	701.6
InChIKey	DCQNXQAVZPFPPE-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.38
logP	5.9025
PSA	120.12
MR	189.382
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.06369
PM7_Total_Energy_ev	-7488.24857
PM7_Electronic_Energy_ev	-80276.35664
PM7_Dipole_Debye	7.07657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.809
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	613.23
PM7_COSMO_Volue_cubic_ang	753.69
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	7.809
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-4.127
PM7_Electronigativity_ev	4.127
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	2.312890956002173
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}2-[2-methoxy-5-methyl-4-[4-[(4~{S})-1,4-oxazepan-4-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCCOCC6)C)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CCOCCC2)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)C
InChI	1/C32H42BrN6O5P/c1-21-18-25(28(41-2)19-26(21)39-11-8-22(9-12-39)38-10-5-14-42-15-13-38)36-32-34-20-23(33)31(37-32)35-24-6-7-27-29(44-17-16-43-27)30(24)45(3,4)40/h6-7,18-20,22H,5,8-17H2,1-4H3,(H2,34,35,36,37)/f/h35-36H
InChI_3D	1S/C32H42BrN6O5P/c1-21-18-25(28(41-2)19-26(21)39-11-8-22(9-12-39)38-10-5-14-42-15-13-38)36-32-34-20-23(33)31(37-32)35-24-6-7-27-29(44-17-16-43-27)30(24)45(3,4)40/h6-7,18-20,22H,5,8-17H2,1-4H3,(H2,34,35,36,37)
AuxInfo	1/1/N:29,30,31,32,17,1,2,18,19,20,21,22,23,24,25,26,27,3,4,5,6,28,14,8,9,7,10,12,11,13,15,16,45,33,37,38,34,36,35,39,43,42,40,41,44/E:(3,4)(8,9)(11,12)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;;s17;s18;s19;;s17;s23;;s26;s18s19;s6;;;;s5d16;d15s16;s7s21s22;s20s23s28;s8s15;s9s16;;s10s26;s11s27;s24s25;s12s30;s13s31s32d39;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;/rC:5.1283,-8.7397,0;6.0944,-9.0184,0;.1383,-5.7389,0;-1.7884,-5.1833,0;2.0062,-9.6532,0;-.1036,-4.7685,0;-1.0632,-4.4872,0;4.8808,-7.7649,0;-.5869,-6.435,0;6.8107,-8.3126,0;6.5645,-7.3375,0;-1.5539,-6.1607,0;5.5996,-7.0689,0;2.7273,-8.953,0;2.4799,-7.984,0;.7976,-8.4087,0;.6361,.776,0;-.8176,-1.8401,0;-2.5029,-2.2524,0;;-.5788,-2.8166,0;-2.2641,-3.2288,0;-1.6255,.8001,0;.4188,1.7552,0;-1.3907,1.7794,0;8.4955,-7.8872,0;8.2494,-6.9121,0;-1.7784,-1.563,0;.6179,-4.076,0;-2.0363,-7.8242,0;6.1376,-5.1265,0;4.9221,-4.4037,0;1.0378,-9.3845,0;1.5186,-7.7085,0;-1.3008,-3.5158,0;-1.0058,.0072,0;3.1973,-7.2873,0;-.1636,-8.133,0;4.1993,-5.6192,0;7.7742,-8.5908,0;7.2818,-6.6407,0;-.484,2.2012,0;-2.2753,-6.8532,0;5.1685,-5.3728,0;3.6897,-9.2245,0;4.7691,-9.0875,0;6.2175,-9.503,0;.6187,-5.8774,0;-2.2682,-5.0426,0;2.13,-10.1376,0;1.0884,.9891,0;.9435,.3817,0;-.7641,-1.343,0;-.3187,-1.807,0;-2.9608,-2.4532,0;-2.7798,-1.8361,0;.448,-.222,0;-.1158,-.4864,0;-.1215,-2.6143,0;-.2994,-3.2312,0;-2.3205,-3.7256,0;-2.7631,-3.2605,0;-1.9412,.4124,0;-2.0737,1.0218,0;.5343,2.2417,0;.9188,1.7515,0;-1.8907,1.7853,0;-1.4958,2.2682,0;8.7769,-8.3005,0;8.9516,-7.6822,0;8.748,-6.8753,0;8.2992,-6.4146,0;-2.1813,-1.2669,0;.2716,-3.7153,0;.9641,-4.4367,0;.9786,-3.7298,0;-1.5508,-7.7047,0;-2.5218,-7.9437,0;-1.9168,-8.3097,0;6.0145,-4.6419,0;6.2608,-5.6111,0;6.6222,-5.0033,0;5.4067,-4.2805,0;4.4375,-4.5268,0;4.7989,-3.9191,0;3.0749,-6.8025,0;-.5233,-8.4803,0;
Duplicates	CHEMBL5192223_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p0.sdf