CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188940_p7 (2530953)

Formula C₃₃H₄₆BrN₇O₄P

MW 715.65

InChIKey USQUWNWHXKEUFO-OMZHFSLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 10

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 4.63

logP 4.2629

PSA 115.33

MR 197.258

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.38699

PM7_Total_Energy_ev -7548.61327

PM7_Electronic_Energy_ev -83506.65346

PM7_Dipole_Debye 53.65614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -4

PM7_COSMO_Area_square_ang 635.92

PM7_COSMO_Volue_cubic_ang 801.51

PM7_Electron_Affinity_ev 4

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 5.268

PM7_Global_Hardness_ev 2.634

PM7_Global_Softness_ev 0.37965072133637057

PM7_Chemical_Potential_ev -6.634

PM7_Electronigativity_ev 6.634

PM7_Back_Donation_Energy_ev -0.6585

PM7_Electrophilicity_ev 8.354205770690964

OPENEYE_Name [1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxy-phenyl]-4-piperidyl]azetidin-3-yl]-dimethyl-ammonium

SMILES c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)[NH+](C)C)CC)Br)P(=O)(C)C)OCCO2

Canonical_SMILES COc1cc(N2CCC(CC2)N2C[C@@H](C2)[NH+](C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)CC

InChI 1/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)/p+1/fC33H46BrN7O4P/h36-37,39H/q+1

InChI_3D 1S/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)/p+1

AuxInfo 1/1/N:27,28,29,30,31,32,33,1,2,17,18,19,20,23,24,3,4,5,21,22,6,25,26,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,40,36,37,41,44,42,43,45/E:(2,3)(5,6)(10,11)(12,13)(19,20)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s17s18;s21s22;;;;;;;s6s27;s5d16;d15s16;s7s19s20;s21s22s25;s8s15;s9s16;s26s28s29;;s10s23;s11s24;s12s30;s13s31s32d41;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s38;s39;s40;/rC:2.6051,-1.496,0;3.4781,-1.995,0;3.4786,3.0001,0;1.7464,4.0102,0;0,1.0051,0;3.4815,4.0001,0;2.6199,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4709,-3.0005,0;2.5998,-3.5032,0;1.7346,3.0051,0;1.7348,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;3.5112,7.7642,0;1.7762,7.7768,0;3.5038,6.759,0;1.7689,6.7717,0;.5382,9.7132,0;1.6289,10.6132,0;4.3395,-4.5055,0;3.4685,-5.0082,0;2.6473,8.268,0;.6336,10.7085,0;5.2194,4.99,0;-.195,12.5459,0;.8959,13.446,0;.0026,3.0152,0;.7163,-4.7374,0;-.6491,-4.369,0;4.3505,4.4951,0;.8674,1.5126,0;1.7348,0,0;2.6327,6.2576,0;1.5335,9.6178,0;.8674,-1.4976,0;2.6023,1.5026,0;.8005,12.4506,0;-.2807,-3.0036,0;4.3417,-3.4978,0;2.5997,-4.5032,0;.8657,2.5102,0;.2178,-3.8705,0;-.8653,-.5012,0;2.6044,-.996,0;3.9115,-1.7456,0;3.9105,2.7482,0;1.3156,4.264,0;-.4337,1.2538,0;3.6847,8.2331,0;4.003,7.6742,0;1.2831,7.6941,0;1.6095,8.2482,0;3.9967,6.8432,0;3.6733,6.2886,0;1.5926,6.3038,0;1.2773,6.863,0;.0405,9.7609,0;.4905,9.2155,0;2.1266,10.5655,0;1.6766,11.1109,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;2.9711,8.649,0;.1358,10.7562,0;4.9719,5.4245,0;5.4669,4.5555,0;5.6539,5.2375,0;-.1473,13.0437,0;-.2426,12.0482,0;-.6927,12.5936,0;1.3936,13.3983,0;.3981,13.4937,0;.9436,13.9437,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;.2828,-4.9866,0;1.1497,-4.4881,0;.9655,-5.1708,0;-.8984,-3.9355,0;-.3999,-4.8024,0;-1.0826,-4.6182,0;4.5979,4.0606,0;4.103,4.9295,0;.4344,-1.7476,0;3.0346,1.2513,0;1.2982,12.4029,0;

Duplicates CHEMBL5188940_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p7.sdf

Formula	C₃₃H₄₆BrN₇O₄P
MW	715.65
InChIKey	USQUWNWHXKEUFO-OMZHFSLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	10
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	4.63
logP	4.2629
PSA	115.33
MR	197.258
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.38699
PM7_Total_Energy_ev	-7548.61327
PM7_Electronic_Energy_ev	-83506.65346
PM7_Dipole_Debye	53.65614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-4
PM7_COSMO_Area_square_ang	635.92
PM7_COSMO_Volue_cubic_ang	801.51
PM7_Electron_Affinity_ev	4
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	5.268
PM7_Global_Hardness_ev	2.634
PM7_Global_Softness_ev	0.37965072133637057
PM7_Chemical_Potential_ev	-6.634
PM7_Electronigativity_ev	6.634
PM7_Back_Donation_Energy_ev	-0.6585
PM7_Electrophilicity_ev	8.354205770690964
OPENEYE_Name	[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxy-phenyl]-4-piperidyl]azetidin-3-yl]-dimethyl-ammonium
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CC(C6)[NH+](C)C)CC)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COc1cc(N2CCC(CC2)N2C[C@@H](C2)[NH+](C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)CC
InChI	1/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)/p+1/fC33H46BrN7O4P/h36-37,39H/q+1
InChI_3D	1S/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)/p+1
AuxInfo	1/1/N:27,28,29,30,31,32,33,1,2,17,18,19,20,23,24,3,4,5,21,22,6,25,26,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,40,36,37,41,44,42,43,45/E:(2,3)(5,6)(10,11)(12,13)(19,20)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;s17;s18;;;;s23;s17s18;s21s22;;;;;;;s6s27;s5d16;d15s16;s7s19s20;s21s22s25;s8s15;s9s16;s26s28s29;;s10s23;s11s24;s12s30;s13s31s32d41;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s38;s39;s40;/rC:2.6051,-1.496,0;3.4781,-1.995,0;3.4786,3.0001,0;1.7464,4.0102,0;0,1.0051,0;3.4815,4.0001,0;2.6199,4.5077,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4709,-3.0005,0;2.5998,-3.5032,0;1.7346,3.0051,0;1.7348,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;3.5112,7.7642,0;1.7762,7.7768,0;3.5038,6.759,0;1.7689,6.7717,0;.5382,9.7132,0;1.6289,10.6132,0;4.3395,-4.5055,0;3.4685,-5.0082,0;2.6473,8.268,0;.6336,10.7085,0;5.2194,4.99,0;-.195,12.5459,0;.8959,13.446,0;.0026,3.0152,0;.7163,-4.7374,0;-.6491,-4.369,0;4.3505,4.4951,0;.8674,1.5126,0;1.7348,0,0;2.6327,6.2576,0;1.5335,9.6178,0;.8674,-1.4976,0;2.6023,1.5026,0;.8005,12.4506,0;-.2807,-3.0036,0;4.3417,-3.4978,0;2.5997,-4.5032,0;.8657,2.5102,0;.2178,-3.8705,0;-.8653,-.5012,0;2.6044,-.996,0;3.9115,-1.7456,0;3.9105,2.7482,0;1.3156,4.264,0;-.4337,1.2538,0;3.6847,8.2331,0;4.003,7.6742,0;1.2831,7.6941,0;1.6095,8.2482,0;3.9967,6.8432,0;3.6733,6.2886,0;1.5926,6.3038,0;1.2773,6.863,0;.0405,9.7609,0;.4905,9.2155,0;2.1266,10.5655,0;1.6766,11.1109,0;4.832,-4.4194,0;4.5101,-4.9755,0;3.7894,-5.3916,0;3.1463,-5.3906,0;2.9711,8.649,0;.1358,10.7562,0;4.9719,5.4245,0;5.4669,4.5555,0;5.6539,5.2375,0;-.1473,13.0437,0;-.2426,12.0482,0;-.6927,12.5936,0;1.3936,13.3983,0;.3981,13.4937,0;.9436,13.9437,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;.2828,-4.9866,0;1.1497,-4.4881,0;.9655,-5.1708,0;-.8984,-3.9355,0;-.3999,-4.8024,0;-1.0826,-4.6182,0;4.5979,4.0606,0;4.103,4.9295,0;.4344,-1.7476,0;3.0346,1.2513,0;1.2982,12.4029,0;
Duplicates	CHEMBL5188940_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188940_p7.sdf