CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192223_p7 (2534598)

Formula C₃₂H₄₃BrN₆O₅P

MW 702.61

InChIKey DCQNXQAVZPFPPE-ZGLZEEQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.38

logP 6.1167

PSA 121.32

MR 190.345

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.56665

PM7_Total_Energy_ev -7495.59345

PM7_Electronic_Energy_ev -80942.88495

PM7_Dipole_Debye 38.32119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 613.05

PM7_COSMO_Volue_cubic_ang 762.63

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 5.992

PM7_Global_Hardness_ev 2.996

PM7_Global_Softness_ev 0.33377837116154874

PM7_Chemical_Potential_ev -6.584

PM7_Electronigativity_ev 6.584

PM7_Back_Donation_Energy_ev -0.749

PM7_Electrophilicity_ev 7.23448865153538

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-ium-4-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)[NH+]6CCCOCC6)C)Br)P(=O)(C)C)OCCO2

Canonical_SMILES COc1cc(N2CCC(CC2)[N@@H+]2CCOCCC2)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)/p+1/fC32H43BrN6O5P/h35-36,38H/q+1

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)/p+1

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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:6.1902,-9.0412,0;7.1899,-9.1489,0;3.5902,-5.2653,0;4.7823,-3.653,0;2.8016,-7.7925,0;3.1924,-4.3478,0;3.7834,-3.5411,0;5.5923,-9.8499,0;4.5891,-5.3772,0;7.5859,-10.0732,0;6.9891,-10.8826,0;5.1903,-4.5716,0;5.9942,-10.7662,0;3.204,-8.7135,0;4.1981,-8.8222,0;4.3912,-7.0979,0;-.6197,.7929,0;3.5681,-.8914,0;1.9793,-1.5885,0;;3.972,-1.8118,0;2.3832,-2.509,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;8.9845,-11.1045,0;8.3876,-11.9139,0;2.5738,-.7843,0;1.4532,-4.1529,0;6.7774,-3.878,0;5.7573,-12.7678,0;4.3586,-12.9769,0;3.3932,-6.9802,0;4.7937,-8.0189,0;3.3816,-2.6253,0;1.0058,-.0072,0;4.5985,-9.7385,0;4.9869,-6.2947,0;4.1495,-11.5782,0;8.583,-10.1802,0;7.3894,-11.799,0;.5218,2.194,0;6.184,-4.6829,0;4.9534,-12.173,0;2.6118,-9.5193,0;5.9893,-8.5834,0;7.4872,-8.7468,0;3.2929,-5.6673,0;5.0778,-3.2496,0;2.3045,-7.7383,0;-.9354,.4052,0;-1.0679,1.0146,0;3.5349,-.3925,0;4.0537,-.7726,0;1.563,-1.8654,0;1.6346,-1.2263,0;.1073,-.4883,0;-.4524,-.2129,0;4.3874,-1.5337,0;4.3188,-2.172,0;2.4134,-3.0081,0;1.8971,-2.6264,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;9.4013,-10.8284,0;9.329,-11.4668,0;8.8353,-12.1367,0;8.2455,-12.3933,0;2.7137,-.3043,0;1.5089,-3.656,0;1.3976,-4.6498,0;.9563,-4.0973,0;6.3749,-3.5813,0;7.1798,-4.1746,0;7.074,-3.4755,0;6.0547,-12.3658,0;5.4599,-13.1697,0;6.1592,-13.0651,0;4.7606,-13.2743,0;3.9567,-12.6795,0;4.0612,-13.3788,0;4.3018,-10.141,0;5.4836,-6.3518,0;.89,-.4936,0;

Duplicates CHEMBL5192223_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p7.sdf

Formula	C₃₂H₄₃BrN₆O₅P
MW	702.61
InChIKey	DCQNXQAVZPFPPE-ZGLZEEQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.38
logP	6.1167
PSA	121.32
MR	190.345
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.56665
PM7_Total_Energy_ev	-7495.59345
PM7_Electronic_Energy_ev	-80942.88495
PM7_Dipole_Debye	38.32119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	613.05
PM7_COSMO_Volue_cubic_ang	762.63
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	5.992
PM7_Global_Hardness_ev	2.996
PM7_Global_Softness_ev	0.33377837116154874
PM7_Chemical_Potential_ev	-6.584
PM7_Electronigativity_ev	6.584
PM7_Back_Donation_Energy_ev	-0.749
PM7_Electrophilicity_ev	7.23448865153538
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-ium-4-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)[NH+]6CCCOCC6)C)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COc1cc(N2CCC(CC2)[N@@H+]2CCOCCC2)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)/p+1/fC32H43BrN6O5P/h35-36,38H/q+1
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)/p+1
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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:6.1902,-9.0412,0;7.1899,-9.1489,0;3.5902,-5.2653,0;4.7823,-3.653,0;2.8016,-7.7925,0;3.1924,-4.3478,0;3.7834,-3.5411,0;5.5923,-9.8499,0;4.5891,-5.3772,0;7.5859,-10.0732,0;6.9891,-10.8826,0;5.1903,-4.5716,0;5.9942,-10.7662,0;3.204,-8.7135,0;4.1981,-8.8222,0;4.3912,-7.0979,0;-.6197,.7929,0;3.5681,-.8914,0;1.9793,-1.5885,0;;3.972,-1.8118,0;2.3832,-2.509,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;8.9845,-11.1045,0;8.3876,-11.9139,0;2.5738,-.7843,0;1.4532,-4.1529,0;6.7774,-3.878,0;5.7573,-12.7678,0;4.3586,-12.9769,0;3.3932,-6.9802,0;4.7937,-8.0189,0;3.3816,-2.6253,0;1.0058,-.0072,0;4.5985,-9.7385,0;4.9869,-6.2947,0;4.1495,-11.5782,0;8.583,-10.1802,0;7.3894,-11.799,0;.5218,2.194,0;6.184,-4.6829,0;4.9534,-12.173,0;2.6118,-9.5193,0;5.9893,-8.5834,0;7.4872,-8.7468,0;3.2929,-5.6673,0;5.0778,-3.2496,0;2.3045,-7.7383,0;-.9354,.4052,0;-1.0679,1.0146,0;3.5349,-.3925,0;4.0537,-.7726,0;1.563,-1.8654,0;1.6346,-1.2263,0;.1073,-.4883,0;-.4524,-.2129,0;4.3874,-1.5337,0;4.3188,-2.172,0;2.4134,-3.0081,0;1.8971,-2.6264,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;9.4013,-10.8284,0;9.329,-11.4668,0;8.8353,-12.1367,0;8.2455,-12.3933,0;2.7137,-.3043,0;1.5089,-3.656,0;1.3976,-4.6498,0;.9563,-4.0973,0;6.3749,-3.5813,0;7.1798,-4.1746,0;7.074,-3.4755,0;6.0547,-12.3658,0;5.4599,-13.1697,0;6.1592,-13.0651,0;4.7606,-13.2743,0;3.9567,-12.6795,0;4.0612,-13.3788,0;4.3018,-10.141,0;5.4836,-6.3518,0;.89,-.4936,0;
Duplicates	CHEMBL5192223_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192223_p7.sdf