CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187913 (2529852)

Formula C₃₆H₃₇F₂N₅O₅

MW 657.72

InChIKey QPCTTZXDNQVMTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 91

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 4.6771

PSA 128.95

MR 180.543

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.56512

PM7_Total_Energy_ev -8259.5448

PM7_Electronic_Energy_ev -91604.63147

PM7_Dipole_Debye 1.95634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.789

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 601.77

PM7_COSMO_Volue_cubic_ang 754.73

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 7.789

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -4.22

PM7_Electronigativity_ev 4.22

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 2.4948725133090504

OPENEYE_Name 2'-[1-[(2~{R},4~{R},5~{R})-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]-2,7-bis(ethylamino)-3,6-dimethyl-spiro[9~{H}-anthracene-10,3'-isoindoline]-1'-one

SMILES c1ccc2c(c1)C(=O)N(C23c4cc(c(cc4Cc5c3cc(c(c5)NCC)C)NCC)C)c6ccn(c(=O)n6)C7C(C(C(O7)CO)O)(F)F

Canonical_SMILES CCNc1cc2Cc3cc(NCC)c(cc3C3(c2cc1C)N(c1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1(F)F)O)CO)C(=O)c1c3cccc1)C

InChI 1/C36H37F2N5O5/c1-5-39-27-16-21-15-22-17-28(40-6-2)20(4)14-26(22)35(25(21)13-19(27)3)24-10-8-7-9-23(24)32(46)43(35)30-11-12-42(34(47)41-30)33-36(37,38)31(45)29(18-44)48-33/h7-14,16-17,29,31,33,39-40,44-45H,5-6,15,18H2,1-4H3

InChI_3D 1S/C36H37F2N5O5/c1-5-39-27-16-21-15-22-17-28(40-6-2)20(4)14-26(22)35(25(21)13-19(27)3)24-10-8-7-9-23(24)32(46)43(35)30-11-12-42(34(47)41-30)33-36(37,38)31(45)29(18-44)48-33/h7-14,16-17,29,31,33,39-40,44-45H,5-6,15,18H2,1-4H3/t29-,31-,33-/m1/s1

AuxInfo 1/0/N:32,33,30,31,35,36,1,2,3,4,19,20,5,6,24,7,8,34,15,16,13,14,9,10,11,12,17,18,26,22,25,21,27,23,28,29,47,48,40,41,37,38,39,46,45,42,43,44/E:(1,2)(3,4)(5,6)(13,14)(16,17)(19,20)(21,22)(25,26)(27,28)(37,38)(39,40)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5;d6;d7s11;d8s12;s5;s6;s7d15;s8d16;;d19;s9;s19;;s13s14;;s25;;s10s11s12;s25s27;s15;s16;;;s26;s32;s33;d22s23;s20s23s27;s21s22s28;s17s35;s18s36;d21;d23;s26s27;s25;s34;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s24;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;s45;s46;/rC:.3674,-5.5185,0;1.3674,-5.5185,0;-.1326,-4.6525,0;1.8674,-4.6525,0;2.2116,-4.4827,0;1.1412,-1.1881,0;4.1138,-3.8646,0;3.0433,-.5701,0;.3674,-3.7864,0;1.3674,-3.7864,0;2.4196,-3.5045,0;1.8843,-1.8572,0;3.3706,-3.1955,0;2.8354,-1.5482,0;2.9548,-5.1518,0;1.3491,-.21,0;3.9058,-4.8428,0;2.3002,.0991,0;;0,1.0051,0;.0584,-2.8354,0;.8674,-.4976,0;1.7348,1.0051,0;3.5785,-2.2174,0;.2075,4.7442,0;-.5345,4.074,0;.8674,3.2626,0;1.6764,-2.8354,0;1.0743,4.2426,0;2.5909,-6.8636,0;.606,.4592,0;6.5511,-4.8939,0;4.5661,2.4288,0;-2.0522,3.2028,0;5.6001,-5.2029,0;3.6151,2.1198,0;1.7348,0,0;.8674,1.5126,0;.8674,-2.2476,0;4.649,-5.5119,0;2.664,1.8108,0;-.8927,-2.5264,0;2.6023,1.5026,0;-.1318,3.1583,0;1.2364,6.1598,0;-2.9195,2.7049,0;2.0255,3.9341,0;1.4813,5.156,0;.1174,-5.9515,0;1.6174,-5.9515,0;-.6326,-4.6525,0;2.3674,-4.6525,0;1.7361,-4.6372,0;.6657,-1.3426,0;4.5893,-3.7101,0;3.5188,-.4156,0;-.4327,-.2506,0;-.4337,1.2538,0;3.8435,-1.7933,0;4.0421,-2.4047,0;-.1643,5.0785,0;-.8282,4.4786,0;1.3647,3.2107,0;3.08,-6.9675,0;2.1019,-6.7596,0;2.487,-7.3526,0;.2714,.0876,0;.2344,.7937,0;.9405,.8307,0;6.3966,-4.4183,0;6.7056,-5.3694,0;7.0266,-4.7394,0;4.7206,1.9533,0;4.4116,2.9044,0;5.0416,2.5834,0;-2.3012,3.6364,0;-1.8033,2.7691,0;5.7546,-5.6784,0;5.4455,-4.7274,0;3.4605,2.5954,0;3.7696,1.6443,0;4.545,-6.001,0;2.2924,2.1454,0;1.0331,6.6166,0;-3.3519,2.956,0;

Duplicates CHEMBL5187913

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187913.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187913.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187913.sdf

Formula	C₃₆H₃₇F₂N₅O₅
MW	657.72
InChIKey	QPCTTZXDNQVMTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	91
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	4.6771
PSA	128.95
MR	180.543
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.56512
PM7_Total_Energy_ev	-8259.5448
PM7_Electronic_Energy_ev	-91604.63147
PM7_Dipole_Debye	1.95634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.789
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	601.77
PM7_COSMO_Volue_cubic_ang	754.73
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	7.789
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-4.22
PM7_Electronigativity_ev	4.22
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	2.4948725133090504
OPENEYE_Name	2'-[1-[(2~{R},4~{R},5~{R})-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]-2,7-bis(ethylamino)-3,6-dimethyl-spiro[9~{H}-anthracene-10,3'-isoindoline]-1'-one
SMILES	c1ccc2c(c1)C(=O)N(C23c4cc(c(cc4Cc5c3cc(c(c5)NCC)C)NCC)C)c6ccn(c(=O)n6)C7C(C(C(O7)CO)O)(F)F
Canonical_SMILES	CCNc1cc2Cc3cc(NCC)c(cc3C3(c2cc1C)N(c1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1(F)F)O)CO)C(=O)c1c3cccc1)C
InChI	1/C36H37F2N5O5/c1-5-39-27-16-21-15-22-17-28(40-6-2)20(4)14-26(22)35(25(21)13-19(27)3)24-10-8-7-9-23(24)32(46)43(35)30-11-12-42(34(47)41-30)33-36(37,38)31(45)29(18-44)48-33/h7-14,16-17,29,31,33,39-40,44-45H,5-6,15,18H2,1-4H3
InChI_3D	1S/C36H37F2N5O5/c1-5-39-27-16-21-15-22-17-28(40-6-2)20(4)14-26(22)35(25(21)13-19(27)3)24-10-8-7-9-23(24)32(46)43(35)30-11-12-42(34(47)41-30)33-36(37,38)31(45)29(18-44)48-33/h7-14,16-17,29,31,33,39-40,44-45H,5-6,15,18H2,1-4H3/t29-,31-,33-/m1/s1
AuxInfo	1/0/N:32,33,30,31,35,36,1,2,3,4,19,20,5,6,24,7,8,34,15,16,13,14,9,10,11,12,17,18,26,22,25,21,27,23,28,29,47,48,40,41,37,38,39,46,45,42,43,44/E:(1,2)(3,4)(5,6)(13,14)(16,17)(19,20)(21,22)(25,26)(27,28)(37,38)(39,40)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5;d6;d7s11;d8s12;s5;s6;s7d15;s8d16;;d19;s9;s19;;s13s14;;s25;;s10s11s12;s25s27;s15;s16;;;s26;s32;s33;d22s23;s20s23s27;s21s22s28;s17s35;s18s36;d21;d23;s26s27;s25;s34;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s24;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;s45;s46;/rC:.3674,-5.5185,0;1.3674,-5.5185,0;-.1326,-4.6525,0;1.8674,-4.6525,0;2.2116,-4.4827,0;1.1412,-1.1881,0;4.1138,-3.8646,0;3.0433,-.5701,0;.3674,-3.7864,0;1.3674,-3.7864,0;2.4196,-3.5045,0;1.8843,-1.8572,0;3.3706,-3.1955,0;2.8354,-1.5482,0;2.9548,-5.1518,0;1.3491,-.21,0;3.9058,-4.8428,0;2.3002,.0991,0;;0,1.0051,0;.0584,-2.8354,0;.8674,-.4976,0;1.7348,1.0051,0;3.5785,-2.2174,0;.2075,4.7442,0;-.5345,4.074,0;.8674,3.2626,0;1.6764,-2.8354,0;1.0743,4.2426,0;2.5909,-6.8636,0;.606,.4592,0;6.5511,-4.8939,0;4.5661,2.4288,0;-2.0522,3.2028,0;5.6001,-5.2029,0;3.6151,2.1198,0;1.7348,0,0;.8674,1.5126,0;.8674,-2.2476,0;4.649,-5.5119,0;2.664,1.8108,0;-.8927,-2.5264,0;2.6023,1.5026,0;-.1318,3.1583,0;1.2364,6.1598,0;-2.9195,2.7049,0;2.0255,3.9341,0;1.4813,5.156,0;.1174,-5.9515,0;1.6174,-5.9515,0;-.6326,-4.6525,0;2.3674,-4.6525,0;1.7361,-4.6372,0;.6657,-1.3426,0;4.5893,-3.7101,0;3.5188,-.4156,0;-.4327,-.2506,0;-.4337,1.2538,0;3.8435,-1.7933,0;4.0421,-2.4047,0;-.1643,5.0785,0;-.8282,4.4786,0;1.3647,3.2107,0;3.08,-6.9675,0;2.1019,-6.7596,0;2.487,-7.3526,0;.2714,.0876,0;.2344,.7937,0;.9405,.8307,0;6.3966,-4.4183,0;6.7056,-5.3694,0;7.0266,-4.7394,0;4.7206,1.9533,0;4.4116,2.9044,0;5.0416,2.5834,0;-2.3012,3.6364,0;-1.8033,2.7691,0;5.7546,-5.6784,0;5.4455,-4.7274,0;3.4605,2.5954,0;3.7696,1.6443,0;4.545,-6.001,0;2.2924,2.1454,0;1.0331,6.6166,0;-3.3519,2.956,0;
Duplicates	CHEMBL5187913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187913.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187913.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187913.sdf