CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195749_p0 (2538479)

Formula C₃₄H₃₉F₃N₈O₄

MW 680.73

InChIKey MHFLIBYLSSKOAH-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.78

logP 6.3464

PSA 126.74

MR 181.618

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.14688

PM7_Total_Energy_ev -8767.96118

PM7_Electronic_Energy_ev -95615.02876

PM7_Dipole_Debye 6.85936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 622.75

PM7_COSMO_Volue_cubic_ang 809.76

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 7.141

PM7_Global_Hardness_ev 3.5705

PM7_Global_Softness_ev 0.2800728189329226

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.892625

PM7_Electrophilicity_ev 3.039017259487467

OPENEYE_Name isopropyl 4-(1-cyclopropylindol-2-yl)-2-[[6-[2-(dimethylamino)ethyl-methyl-amino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridyl]amino]pyrimidine-5-carboxylate

SMILES c1ccc2c(c1)cc(n2C3CC3)c4c(cnc(n4)Nc5cc(c(nc5OCC(F)(F)F)N(C)CCN(C)C)NC(=O)C=C)C(=O)OC(C)C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc(c(n2)c2cc3c(n2C2CC2)cccc3)C(=O)OC(C)C)c(nc1N(CCN(C)C)C)OCC(F)(F)F

InChI 1/C34H39F3N8O4/c1-7-28(46)39-24-17-25(31(48-19-34(35,36)37)42-30(24)44(6)15-14-43(4)5)40-33-38-18-23(32(47)49-20(2)3)29(41-33)27-16-21-10-8-9-11-26(21)45(27)22-12-13-22/h7-11,16-18,20,22H,1,12-15,19H2,2-6H3,(H,39,46)(H,38,40,41)/f/h39-40H

InChI_3D 1S/C34H39F3N8O4/c1-7-28(46)39-24-17-25(31(48-19-34(35,36)37)42-30(24)44(6)15-14-43(4)5)40-33-38-18-23(32(47)49-20(2)3)29(41-33)27-16-21-10-8-9-11-26(21)45(27)22-12-13-22/h7-11,16-18,20,22H,1,12-15,19H2,2-6H3,(H,39,46)(H,38,40,41)

AuxInfo 1/1/N:18,25,26,28,29,27,19,1,2,3,4,22,23,31,30,5,6,7,32,33,8,24,9,11,12,10,14,21,13,15,16,20,17,34,47,48,49,35,40,39,36,37,42,41,38,44,43,45,46/E:(2,3)(4,5)(12,13)(35,36,37)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d7;d4s8;d6;s6;s9;d5s13;s11;d12;;;d18;s9;s19;;s22;s22s23;;;;;;;s30;;s25s26;s32;s7d17;d13s17;d15s16;s10s14s24;s12s17;s11s21;s15s27s30;s28s29s31;d20;d21;s16s32;s20s33;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s39;s40;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;8.5346,3.1071,0;6.5385,-.3649,0;1.736,-.0012,0;5.5334,-.365,0;1.736,1.0058,0;9.5346,3.1144,0;8.0359,2.2403,0;5.0358,.5024,0;3.2858,.5023,0;10.041,2.2461,0;8.5423,1.372,0;6.5384,1.3699,0;9.5143,6.5785,0;10.0194,5.7154,0;5.0323,-1.2303,0;9.5245,4.8465,0;2.1185,2.7389,0;2.9664,3.2692,0;3.0028,2.268,0;4.1646,-2.4612,0;5.8954,-3.4635,0;12.2973,1.3967,0;14.2718,4.8754,0;12.7655,5.7303,0;12.2846,3.1287,0;12.7782,3.9983,0;8.5448,-.36,0;5.03,-2.9624,0;9.0461,-1.2253,0;7.046,.5025,0;5.5333,1.3698,0;9.5475,1.3705,0;2.6938,1.3169,0;7.0359,2.2374,0;10.0295,3.9834,0;11.791,2.259,0;13.2719,4.868,0;4.0323,-1.229,0;8.5245,4.8406,0;8.0436,.5053,0;5.5312,-2.097,0;9.9114,-.7241,0;8.1808,-1.7266,0;9.5473,-2.0906,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.2827,3.539,0;6.7873,-.7986,0;9.7618,7.0129,0;9.0144,6.5755,0;10.5194,5.7183,0;1.784,3.1105,0;1.8106,2.345,0;3.4553,3.3737,0;2.7787,3.7326,0;3.498,2.1987,0;3.9141,-2.8939,0;4.4152,-2.0286,0;3.732,-2.2107,0;6.1459,-3.0308,0;5.6448,-3.8962,0;6.3281,-3.7141,0;12.7285,1.6498,0;11.8662,1.1435,0;12.5505,.9655,0;14.2755,4.3754,0;14.2682,5.3754,0;14.7718,4.879,0;13.1967,5.9835,0;12.3343,5.4772,0;12.5123,6.1615,0;11.8498,3.3755,0;12.7194,2.8819,0;13.2131,3.7515,0;12.3434,4.2451,0;8.1122,-.6107,0;8.9775,-.1094,0;4.7794,-3.3951,0;6.7846,2.6697,0;10.5295,3.9863,0;

Duplicates CHEMBL5195749_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p0.sdf

Formula	C₃₄H₃₉F₃N₈O₄
MW	680.73
InChIKey	MHFLIBYLSSKOAH-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.78
logP	6.3464
PSA	126.74
MR	181.618
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.14688
PM7_Total_Energy_ev	-8767.96118
PM7_Electronic_Energy_ev	-95615.02876
PM7_Dipole_Debye	6.85936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	622.75
PM7_COSMO_Volue_cubic_ang	809.76
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	7.141
PM7_Global_Hardness_ev	3.5705
PM7_Global_Softness_ev	0.2800728189329226
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.892625
PM7_Electrophilicity_ev	3.039017259487467
OPENEYE_Name	isopropyl 4-(1-cyclopropylindol-2-yl)-2-[[6-[2-(dimethylamino)ethyl-methyl-amino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridyl]amino]pyrimidine-5-carboxylate
SMILES	c1ccc2c(c1)cc(n2C3CC3)c4c(cnc(n4)Nc5cc(c(nc5OCC(F)(F)F)N(C)CCN(C)C)NC(=O)C=C)C(=O)OC(C)C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc(c(n2)c2cc3c(n2C2CC2)cccc3)C(=O)OC(C)C)c(nc1N(CCN(C)C)C)OCC(F)(F)F
InChI	1/C34H39F3N8O4/c1-7-28(46)39-24-17-25(31(48-19-34(35,36)37)42-30(24)44(6)15-14-43(4)5)40-33-38-18-23(32(47)49-20(2)3)29(41-33)27-16-21-10-8-9-11-26(21)45(27)22-12-13-22/h7-11,16-18,20,22H,1,12-15,19H2,2-6H3,(H,39,46)(H,38,40,41)/f/h39-40H
InChI_3D	1S/C34H39F3N8O4/c1-7-28(46)39-24-17-25(31(48-19-34(35,36)37)42-30(24)44(6)15-14-43(4)5)40-33-38-18-23(32(47)49-20(2)3)29(41-33)27-16-21-10-8-9-11-26(21)45(27)22-12-13-22/h7-11,16-18,20,22H,1,12-15,19H2,2-6H3,(H,39,46)(H,38,40,41)
AuxInfo	1/1/N:18,25,26,28,29,27,19,1,2,3,4,22,23,31,30,5,6,7,32,33,8,24,9,11,12,10,14,21,13,15,16,20,17,34,47,48,49,35,40,39,36,37,42,41,38,44,43,45,46/E:(2,3)(4,5)(12,13)(35,36,37)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d7;d4s8;d6;s6;s9;d5s13;s11;d12;;;d18;s9;s19;;s22;s22s23;;;;;;;s30;;s25s26;s32;s7d17;d13s17;d15s16;s10s14s24;s12s17;s11s21;s15s27s30;s28s29s31;d20;d21;s16s32;s20s33;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s39;s40;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;8.5346,3.1071,0;6.5385,-.3649,0;1.736,-.0012,0;5.5334,-.365,0;1.736,1.0058,0;9.5346,3.1144,0;8.0359,2.2403,0;5.0358,.5024,0;3.2858,.5023,0;10.041,2.2461,0;8.5423,1.372,0;6.5384,1.3699,0;9.5143,6.5785,0;10.0194,5.7154,0;5.0323,-1.2303,0;9.5245,4.8465,0;2.1185,2.7389,0;2.9664,3.2692,0;3.0028,2.268,0;4.1646,-2.4612,0;5.8954,-3.4635,0;12.2973,1.3967,0;14.2718,4.8754,0;12.7655,5.7303,0;12.2846,3.1287,0;12.7782,3.9983,0;8.5448,-.36,0;5.03,-2.9624,0;9.0461,-1.2253,0;7.046,.5025,0;5.5333,1.3698,0;9.5475,1.3705,0;2.6938,1.3169,0;7.0359,2.2374,0;10.0295,3.9834,0;11.791,2.259,0;13.2719,4.868,0;4.0323,-1.229,0;8.5245,4.8406,0;8.0436,.5053,0;5.5312,-2.097,0;9.9114,-.7241,0;8.1808,-1.7266,0;9.5473,-2.0906,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.2827,3.539,0;6.7873,-.7986,0;9.7618,7.0129,0;9.0144,6.5755,0;10.5194,5.7183,0;1.784,3.1105,0;1.8106,2.345,0;3.4553,3.3737,0;2.7787,3.7326,0;3.498,2.1987,0;3.9141,-2.8939,0;4.4152,-2.0286,0;3.732,-2.2107,0;6.1459,-3.0308,0;5.6448,-3.8962,0;6.3281,-3.7141,0;12.7285,1.6498,0;11.8662,1.1435,0;12.5505,.9655,0;14.2755,4.3754,0;14.2682,5.3754,0;14.7718,4.879,0;13.1967,5.9835,0;12.3343,5.4772,0;12.5123,6.1615,0;11.8498,3.3755,0;12.7194,2.8819,0;13.2131,3.7515,0;12.3434,4.2451,0;8.1122,-.6107,0;8.9775,-.1094,0;4.7794,-3.3951,0;6.7846,2.6697,0;10.5295,3.9863,0;
Duplicates	CHEMBL5195749_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195749_p0.sdf