CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199940_p7 (2542933)

Formula C₃₂H₃₅ClF₂N₆O₂

MW 609.12

InChIKey ODGGLWOSWISYHS-CPRXNDLZNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 85

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 6.3074

PSA 92.42

MR 175.829

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 269.9125

PM7_Total_Energy_ev -7293.01722

PM7_Electronic_Energy_ev -77238.96887

PM7_Dipole_Debye 26.29923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.12

PM7_LUMO_Energy_ev -6.216

PM7_COSMO_Area_square_ang 533.35

PM7_COSMO_Volue_cubic_ang 687.22

PM7_Electron_Affinity_ev 6.216

PM7_Ionization_Energy_ev 12.12

PM7_Energy_Gap_ev 5.904

PM7_Global_Hardness_ev 2.952

PM7_Global_Softness_ev 0.33875338753387535

PM7_Chemical_Potential_ev -9.168

PM7_Electronigativity_ev 9.168

PM7_Back_Donation_Energy_ev -0.738

PM7_Electrophilicity_ev 14.236487804878049

OPENEYE_Name 4-[4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2~{R},4~{R},8~{S})-2-fluoro-2,3,4,5,6,7-hexahydro-1~{H}-pyrrolizin-4-ium-8-yl]methoxy]-5-methyl-pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-naphthalen-2-ol

SMILES c1cc2cc(cc(c2c(c1)Cl)c3c(c4c(c(n3)C)c(nc(n4)OCC56CCC[NH+]5CC(C6)F)N7CC8CCC(C7)[NH2+]8)F)O

Canonical_SMILES F[C@H]1C[N@@H+]2[C@](C1)(CCC2)COc1nc(N2C[C@@H]3CC[C@H](C2)[NH2+]3)c2c(n1)c(F)c(nc2C)c1cc(O)cc2c1c(Cl)ccc2

InChI 1/C32H33ClF2N6O2/c1-17-25-29(27(35)28(36-17)23-11-22(42)10-18-4-2-5-24(33)26(18)23)38-31(39-30(25)40-14-20-6-7-21(15-40)37-20)43-16-32-8-3-9-41(32)13-19(34)12-32/h2,4-5,10-11,19-21,37,42H,3,6-9,12-16H2,1H3/p+2/fC32H35ClF2N6O2/h37,41H/q+2

InChI_3D 1S/C32H33ClF2N6O2/c1-17-25-29(27(35)28(36-17)23-11-22(42)10-18-4-2-5-24(33)26(18)23)38-31(39-30(25)40-14-20-6-7-21(15-40)37-20)43-16-32-8-3-9-41(32)13-19(34)12-32/h2,4-5,10-11,19-21,37,42H,3,6-9,12-16H2,1H3/p+2/t19-,20-,21+,32+/m1/s1

AuxInfo 1/1/N:31,1,18,2,3,19,20,21,23,4,5,22,26,24,25,32,15,6,29,27,28,11,9,13,8,7,12,14,10,16,17,30,43,42,41,34,36,33,35,37,38,39,40/E:(6,7)(14,15)(20,21)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;;s5d7;d8;s4d5;s10;d3s7;s9d12;s8;s8;;;;s19;s18;;s18;;;;s19s24;s20s25;s22s26;s21s22;s15;s30;s10d17;s14d15;d16s17;s27s28;s16s24s25;s23s26s30;s11;s17s32;s12;s29;s13;s1;s2;s3;s4;s5;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;s36;s39;s36;s38;/rC:3.471,-1.002,0;3.4767,.0035,0;2.6002,-1.505,0;2.6089,1.5039,0;.8642,1.5051,0;2.6029,.5011,0;1.7314,-.0008,0;-1.7364,-1.0079,0;.8659,.5002,0;-1.7377,-.0022,0;1.7357,2.0069,0;-.8723,.5045,0;1.735,-1.0024,0;;-.8697,-1.5068,0;-2.6056,-1.5057,0;-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;-.8698,-2.5068,0;-5.2055,-.0072,0;-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;1.7359,3.0069,0;-4.341,.4953,0;-.875,1.5045,0;-5.4257,-2.7754,0;.8692,-1.5028,0;3.9034,-1.2532,0;3.9097,.2536,0;2.5995,-2.005,0;3.0425,1.7528,0;.4311,1.755,0;-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;-.3698,-2.5069,0;-1.3698,-2.5067,0;-.8699,-3.0068,0;-5.4568,.4251,0;-4.9543,-.4395,0;-2.8685,-3.7768,0;2.1689,3.2569,0;-2.2053,-3.7974,0;-7.5328,-.8917,0;

Duplicates CHEMBL5199940_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199940_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199940_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199940_p7.sdf

Formula	C₃₂H₃₅ClF₂N₆O₂
MW	609.12
InChIKey	ODGGLWOSWISYHS-CPRXNDLZNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	85
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	6.3074
PSA	92.42
MR	175.829
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	269.9125
PM7_Total_Energy_ev	-7293.01722
PM7_Electronic_Energy_ev	-77238.96887
PM7_Dipole_Debye	26.29923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.12
PM7_LUMO_Energy_ev	-6.216
PM7_COSMO_Area_square_ang	533.35
PM7_COSMO_Volue_cubic_ang	687.22
PM7_Electron_Affinity_ev	6.216
PM7_Ionization_Energy_ev	12.12
PM7_Energy_Gap_ev	5.904
PM7_Global_Hardness_ev	2.952
PM7_Global_Softness_ev	0.33875338753387535
PM7_Chemical_Potential_ev	-9.168
PM7_Electronigativity_ev	9.168
PM7_Back_Donation_Energy_ev	-0.738
PM7_Electrophilicity_ev	14.236487804878049
OPENEYE_Name	4-[4-[(1~{S},5~{R})-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2~{R},4~{R},8~{S})-2-fluoro-2,3,4,5,6,7-hexahydro-1~{H}-pyrrolizin-4-ium-8-yl]methoxy]-5-methyl-pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-naphthalen-2-ol
SMILES	c1cc2cc(cc(c2c(c1)Cl)c3c(c4c(c(n3)C)c(nc(n4)OCC56CCC[NH+]5CC(C6)F)N7CC8CCC(C7)[NH2+]8)F)O
Canonical_SMILES	F[C@H]1C[N@@H+]2[C@](C1)(CCC2)COc1nc(N2C[C@@H]3CC[C@H](C2)[NH2+]3)c2c(n1)c(F)c(nc2C)c1cc(O)cc2c1c(Cl)ccc2
InChI	1/C32H33ClF2N6O2/c1-17-25-29(27(35)28(36-17)23-11-22(42)10-18-4-2-5-24(33)26(18)23)38-31(39-30(25)40-14-20-6-7-21(15-40)37-20)43-16-32-8-3-9-41(32)13-19(34)12-32/h2,4-5,10-11,19-21,37,42H,3,6-9,12-16H2,1H3/p+2/fC32H35ClF2N6O2/h37,41H/q+2
InChI_3D	1S/C32H33ClF2N6O2/c1-17-25-29(27(35)28(36-17)23-11-22(42)10-18-4-2-5-24(33)26(18)23)38-31(39-30(25)40-14-20-6-7-21(15-40)37-20)43-16-32-8-3-9-41(32)13-19(34)12-32/h2,4-5,10-11,19-21,37,42H,3,6-9,12-16H2,1H3/p+2/t19-,20-,21+,32+/m1/s1
AuxInfo	1/1/N:31,1,18,2,3,19,20,21,23,4,5,22,26,24,25,32,15,6,29,27,28,11,9,13,8,7,12,14,10,16,17,30,43,42,41,34,36,33,35,37,38,39,40/E:(6,7)(14,15)(20,21)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;;s5d7;d8;s4d5;s10;d3s7;s9d12;s8;s8;;;;s19;s18;;s18;;;;s19s24;s20s25;s22s26;s21s22;s15;s30;s10d17;s14d15;d16s17;s27s28;s16s24s25;s23s26s30;s11;s17s32;s12;s29;s13;s1;s2;s3;s4;s5;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;s36;s39;s36;s38;/rC:3.471,-1.002,0;3.4767,.0035,0;2.6002,-1.505,0;2.6089,1.5039,0;.8642,1.5051,0;2.6029,.5011,0;1.7314,-.0008,0;-1.7364,-1.0079,0;.8659,.5002,0;-1.7377,-.0022,0;1.7357,2.0069,0;-.8723,.5045,0;1.735,-1.0024,0;;-.8697,-1.5068,0;-2.6056,-1.5057,0;-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;-.8698,-2.5068,0;-5.2055,-.0072,0;-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;1.7359,3.0069,0;-4.341,.4953,0;-.875,1.5045,0;-5.4257,-2.7754,0;.8692,-1.5028,0;3.9034,-1.2532,0;3.9097,.2536,0;2.5995,-2.005,0;3.0425,1.7528,0;.4311,1.755,0;-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;-.3698,-2.5069,0;-1.3698,-2.5067,0;-.8699,-3.0068,0;-5.4568,.4251,0;-4.9543,-.4395,0;-2.8685,-3.7768,0;2.1689,3.2569,0;-2.2053,-3.7974,0;-7.5328,-.8917,0;
Duplicates	CHEMBL5199940_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199940_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199940_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199940_p7.sdf