CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185158_p0 (2526918)

Formula C₃₃H₃₄ClF₃N₆O₃

MW 655.12

InChIKey SVECFICLMFPSOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 8

Number_Bonds 87

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 6.1084

PSA 95.87

MR 180.195

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.22475

PM7_Total_Energy_ev -8177.29717

PM7_Electronic_Energy_ev -85329.04431

PM7_Dipole_Debye 5.72727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 568.23

PM7_COSMO_Volue_cubic_ang 726.53

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -5.147

PM7_Electronigativity_ev 5.147

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.5088223841059603

OPENEYE_Name 5-chloro-4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2~{R},4~{R},8~{S})-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-naphthalen-2-ol

SMILES c1cc(c(c2c1cc(cc2c3c(c4c(c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8)c(n3)OCC)F)O)Cl)F

Canonical_SMILES CCOc1nc(c(c2c1c(nc(n2)OC[C@]12CCCN2C[C@@H](C1)F)N1C[C@@H]2CC[C@H](C1)N2)F)c1cc(O)cc2c1c(Cl)c(cc2)F

InChI 1/C33H34ClF3N6O3/c1-2-45-31-25-29(27(37)28(39-31)22-11-21(44)10-17-4-7-23(36)26(34)24(17)22)40-32(41-30(25)42-14-19-5-6-20(15-42)38-19)46-16-33-8-3-9-43(33)13-18(35)12-33/h4,7,10-11,18-20,38,44H,2-3,5-6,8-9,12-16H2,1H3

InChI_3D 1S/C33H34ClF3N6O3/c1-2-45-31-25-29(27(37)28(39-31)22-11-21(44)10-17-4-7-23(36)26(34)24(17)22)40-32(41-30(25)42-14-19-5-6-20(15-42)38-19)46-16-33-8-3-9-43(33)13-18(35)12-33/h4,7,10-11,18-20,38,44H,2-3,5-6,8-9,12-16H2,1H3/t18-,19-,20+,33+/m1/s1

AuxInfo 1/0/N:31,33,18,1,19,20,2,21,23,3,4,22,26,24,25,32,5,29,27,28,10,8,11,6,7,13,12,14,9,15,16,17,30,46,45,43,44,37,35,34,36,38,39,40,41,42/E:(5,6)(14,15)(19,20)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s5;;s4d6;d7;s3d4;s2;s9;s6d11;s8d12;s7;s7;;;;s19;s18;;s18;;;;s19s24;s20s25;s22s26;s21s22;;s30;s31;s9d17;s14d16;d15s17;s27s28;s15s24s25;s23s26s30;s10;s16s33;s17s32;s11;s12;s29;s13;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s31;s32;s32;s33;s33;s37;s40;/rC:3.4768,.0038,0;3.4786,-1.0011,0;2.6075,1.5064,0;.8714,1.5058,0;2.6112,.5047,0;1.7397,.0027,0;-1.7364,-1.0079,0;.8659,.5002,0;-1.7377,-.0022,0;1.7423,2.0088,0;2.6071,-1.503,0;-.8723,.5045,0;1.7339,-1.0001,0;;-2.6056,-1.5057,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-7.9251,.1929,0;-2.1079,-5.7106,0;-3.1135,-5.7066,0;-6.9296,.0915,0;-5.9733,-1.554,0;-8.329,-.7226,0;-1.7396,-3.7548,0;-3.4772,-3.7566,0;-7.373,-2.3671,0;-1.7386,-4.7604,0;-3.4762,-4.7622,0;-6.3776,-2.469,0;-6.7186,-.8866,0;.8621,-3.507,0;-5.2055,-.0072,0;-.0039,-3.0069,0;-2.6056,.5056,0;.0013,-1.0057,0;-3.4735,-1.0079,0;-2.5485,-4.1609,0;-2.6062,-3.2557,0;-7.5836,-1.3891,0;1.7434,3.0088,0;-.8698,-2.5068,0;-4.341,.4953,0;2.6071,-2.503,0;-.875,1.5045,0;-5.4257,-2.7754,0;.8667,-1.498,0;3.9097,.254,0;3.9117,-1.2509,0;3.0403,1.7566,0;.4391,1.7569,0;-8.4012,.3458,0;-7.8228,.6823,0;-1.6233,-5.8335,0;-2.1709,-6.2066,0;-3.0539,-6.2031,0;-3.5988,-5.827,0;-6.9312,.5915,0;-6.4325,.1453,0;-5.6806,-1.1487,0;-5.5396,-1.8028,0;-8.6215,-1.1281,0;-8.7629,-.474,0;-1.5691,-3.2847,0;-1.2471,-3.8411,0;-3.9696,-3.8435,0;-3.6479,-3.2867,0;-7.3717,-2.8671,0;-7.8701,-2.4207,0;-1.2471,-4.8523,0;-3.9677,-4.8536,0;-6.4803,-2.9584,0;1.1122,-3.074,0;.6121,-3.94,0;1.2951,-3.7571,0;-5.4568,.4251,0;-4.9543,-.4395,0;-.2539,-3.4399,0;.2462,-2.5739,0;-2.533,-3.6612,0;2.1767,3.2583,0;

Duplicates CHEMBL5185158_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185158_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185158_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185158_p0.sdf

Formula	C₃₃H₃₄ClF₃N₆O₃
MW	655.12
InChIKey	SVECFICLMFPSOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	8
Number_Bonds	87
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	6.1084
PSA	95.87
MR	180.195
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.22475
PM7_Total_Energy_ev	-8177.29717
PM7_Electronic_Energy_ev	-85329.04431
PM7_Dipole_Debye	5.72727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	568.23
PM7_COSMO_Volue_cubic_ang	726.53
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-5.147
PM7_Electronigativity_ev	5.147
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.5088223841059603
OPENEYE_Name	5-chloro-4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2~{R},4~{R},8~{S})-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-naphthalen-2-ol
SMILES	c1cc(c(c2c1cc(cc2c3c(c4c(c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8)c(n3)OCC)F)O)Cl)F
Canonical_SMILES	CCOc1nc(c(c2c1c(nc(n2)OC[C@]12CCCN2C[C@@H](C1)F)N1C[C@@H]2CC[C@H](C1)N2)F)c1cc(O)cc2c1c(Cl)c(cc2)F
InChI	1/C33H34ClF3N6O3/c1-2-45-31-25-29(27(37)28(39-31)22-11-21(44)10-17-4-7-23(36)26(34)24(17)22)40-32(41-30(25)42-14-19-5-6-20(15-42)38-19)46-16-33-8-3-9-43(33)13-18(35)12-33/h4,7,10-11,18-20,38,44H,2-3,5-6,8-9,12-16H2,1H3
InChI_3D	1S/C33H34ClF3N6O3/c1-2-45-31-25-29(27(37)28(39-31)22-11-21(44)10-17-4-7-23(36)26(34)24(17)22)40-32(41-30(25)42-14-19-5-6-20(15-42)38-19)46-16-33-8-3-9-43(33)13-18(35)12-33/h4,7,10-11,18-20,38,44H,2-3,5-6,8-9,12-16H2,1H3/t18-,19-,20+,33+/m1/s1
AuxInfo	1/0/N:31,33,18,1,19,20,2,21,23,3,4,22,26,24,25,32,5,29,27,28,10,8,11,6,7,13,12,14,9,15,16,17,30,46,45,43,44,37,35,34,36,38,39,40,41,42/E:(5,6)(14,15)(19,20)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s5;;s4d6;d7;s3d4;s2;s9;s6d11;s8d12;s7;s7;;;;s19;s18;;s18;;;;s19s24;s20s25;s22s26;s21s22;;s30;s31;s9d17;s14d16;d15s17;s27s28;s15s24s25;s23s26s30;s10;s16s33;s17s32;s11;s12;s29;s13;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s31;s32;s32;s33;s33;s37;s40;/rC:3.4768,.0038,0;3.4786,-1.0011,0;2.6075,1.5064,0;.8714,1.5058,0;2.6112,.5047,0;1.7397,.0027,0;-1.7364,-1.0079,0;.8659,.5002,0;-1.7377,-.0022,0;1.7423,2.0088,0;2.6071,-1.503,0;-.8723,.5045,0;1.7339,-1.0001,0;;-2.6056,-1.5057,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-7.9251,.1929,0;-2.1079,-5.7106,0;-3.1135,-5.7066,0;-6.9296,.0915,0;-5.9733,-1.554,0;-8.329,-.7226,0;-1.7396,-3.7548,0;-3.4772,-3.7566,0;-7.373,-2.3671,0;-1.7386,-4.7604,0;-3.4762,-4.7622,0;-6.3776,-2.469,0;-6.7186,-.8866,0;.8621,-3.507,0;-5.2055,-.0072,0;-.0039,-3.0069,0;-2.6056,.5056,0;.0013,-1.0057,0;-3.4735,-1.0079,0;-2.5485,-4.1609,0;-2.6062,-3.2557,0;-7.5836,-1.3891,0;1.7434,3.0088,0;-.8698,-2.5068,0;-4.341,.4953,0;2.6071,-2.503,0;-.875,1.5045,0;-5.4257,-2.7754,0;.8667,-1.498,0;3.9097,.254,0;3.9117,-1.2509,0;3.0403,1.7566,0;.4391,1.7569,0;-8.4012,.3458,0;-7.8228,.6823,0;-1.6233,-5.8335,0;-2.1709,-6.2066,0;-3.0539,-6.2031,0;-3.5988,-5.827,0;-6.9312,.5915,0;-6.4325,.1453,0;-5.6806,-1.1487,0;-5.5396,-1.8028,0;-8.6215,-1.1281,0;-8.7629,-.474,0;-1.5691,-3.2847,0;-1.2471,-3.8411,0;-3.9696,-3.8435,0;-3.6479,-3.2867,0;-7.3717,-2.8671,0;-7.8701,-2.4207,0;-1.2471,-4.8523,0;-3.9677,-4.8536,0;-6.4803,-2.9584,0;1.1122,-3.074,0;.6121,-3.94,0;1.2951,-3.7571,0;-5.4568,.4251,0;-4.9543,-.4395,0;-.2539,-3.4399,0;.2462,-2.5739,0;-2.533,-3.6612,0;2.1767,3.2583,0;
Duplicates	CHEMBL5185158_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185158_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185158_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185158_p0.sdf