CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196349_p0 (2539124)

Formula C₃₀H₂₅ClF₂N₄O₂S

MW 579.07

InChIKey YSQRHQBNGZIKIV-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.17

logP 8.30668

PSA 102.41

MR 157.977

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.21435

PM7_Total_Energy_ev -6729.10325

PM7_Electronic_Energy_ev -64997.84664

PM7_Dipole_Debye 7.10197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 495.04

PM7_COSMO_Volue_cubic_ang 661.88

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 3.008145310652831

OPENEYE_Name 4-[3-[4-[[2-[4-chloro-2-(1,1-difluoroethyl)phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenoxy]azetidin-1-yl]butanenitrile

SMILES C(#N)CCCN1CC(C1)Oc2ccc(cc2)Oc3c4ccc5c(c4sc3c6ccc(cc6C(C)(F)F)Cl)cn[nH]5

Canonical_SMILES N#CCCCN1CC(C1)Oc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)Cl

InChI 1/C30H25ClF2N4O2S/c1-30(32,33)25-14-18(31)4-9-22(25)29-27(23-10-11-26-24(15-35-36-26)28(23)40-29)39-20-7-5-19(6-8-20)38-21-16-37(17-21)13-3-2-12-34/h4-11,14-15,21H,2-3,13,16-17H2,1H3,(H,35,36)/f/h36H

InChI_3D 1S/C30H25ClF2N4O2S/c1-30(32,33)25-14-18(31)4-9-22(25)29-27(23-10-11-26-24(15-35-36-26)28(23)40-29)39-20-7-5-19(6-8-20)38-21-16-37(17-21)13-3-2-12-34/h4-11,14-15,21H,2-3,13,16-17H2,1H3,(H,35,36)

AuxInfo 1/1/N:26,27,28,9,7,8,5,6,3,2,4,1,29,10,11,23,24,21,18,17,25,14,12,13,15,16,19,20,22,30,40,37,38,31,32,33,34,36,35,39/E:(5,6)(7,8)(16,17)(32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;;;s2;s11;s3;s10d14;s4d13;s5d6;s7d8;s12;d12s13;s9d10;s14d19;;;s23s24;;s1;s27;s28;s15s26;t1;d11;s16s32;s23s24s29;s17s19;s18s25;s30;s30;s20s22;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:2.9933,11.2358,0;1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.7512,3.8024,0;-.0525,3.4498,0;-1.547,4.7866,0;.1518,4.434,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;.0999,.9951,0;1.5812,.3442,0;-3.2475,-1.8959,0;;1.5079,6.7136,0;.2449,7.3496,0;.5584,6.4001,0;.2347,-2.8714,0;2.5435,10.3426,0;2.0938,9.4495,0;1.6441,8.5563,0;-.6344,-2.3769,0;3.443,12.129,0;4.1854,-.0047,0;4.0799,.9981,0;1.1944,7.6631,0;-1.2062,2.1598,0;-.3912,6.0866,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;-4.1111,-2.4001,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-2.2258,3.6449,0;.3202,3.1165,0;-1.9211,5.1183,0;.6271,4.5894,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;1.6647,6.2389,0;1.9827,6.8704,0;.0881,7.8244,0;-.2299,7.1928,0;.7152,5.9253,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;2.097,10.5675,0;2.9901,10.1178,0;1.6472,9.6743,0;2.5404,9.2246,0;1.1975,8.7812,0;2.0907,8.3314,0;4.4515,1.3327,0;

Duplicates CHEMBL5196349_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p0.sdf

Formula	C₃₀H₂₅ClF₂N₄O₂S
MW	579.07
InChIKey	YSQRHQBNGZIKIV-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.17
logP	8.30668
PSA	102.41
MR	157.977
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.21435
PM7_Total_Energy_ev	-6729.10325
PM7_Electronic_Energy_ev	-64997.84664
PM7_Dipole_Debye	7.10197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	495.04
PM7_COSMO_Volue_cubic_ang	661.88
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	3.008145310652831
OPENEYE_Name	4-[3-[4-[[2-[4-chloro-2-(1,1-difluoroethyl)phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenoxy]azetidin-1-yl]butanenitrile
SMILES	C(#N)CCCN1CC(C1)Oc2ccc(cc2)Oc3c4ccc5c(c4sc3c6ccc(cc6C(C)(F)F)Cl)cn[nH]5
Canonical_SMILES	N#CCCCN1CC(C1)Oc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)Cl
InChI	1/C30H25ClF2N4O2S/c1-30(32,33)25-14-18(31)4-9-22(25)29-27(23-10-11-26-24(15-35-36-26)28(23)40-29)39-20-7-5-19(6-8-20)38-21-16-37(17-21)13-3-2-12-34/h4-11,14-15,21H,2-3,13,16-17H2,1H3,(H,35,36)/f/h36H
InChI_3D	1S/C30H25ClF2N4O2S/c1-30(32,33)25-14-18(31)4-9-22(25)29-27(23-10-11-26-24(15-35-36-26)28(23)40-29)39-20-7-5-19(6-8-20)38-21-16-37(17-21)13-3-2-12-34/h4-11,14-15,21H,2-3,13,16-17H2,1H3,(H,35,36)
AuxInfo	1/1/N:26,27,28,9,7,8,5,6,3,2,4,1,29,10,11,23,24,21,18,17,25,14,12,13,15,16,19,20,22,30,40,37,38,31,32,33,34,36,35,39/E:(5,6)(7,8)(16,17)(32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;;;s2;s11;s3;s10d14;s4d13;s5d6;s7d8;s12;d12s13;s9d10;s14d19;;;s23s24;;s1;s27;s28;s15s26;t1;d11;s16s32;s23s24s29;s17s19;s18s25;s30;s30;s20s22;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:2.9933,11.2358,0;1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.7512,3.8024,0;-.0525,3.4498,0;-1.547,4.7866,0;.1518,4.434,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;.0999,.9951,0;1.5812,.3442,0;-3.2475,-1.8959,0;;1.5079,6.7136,0;.2449,7.3496,0;.5584,6.4001,0;.2347,-2.8714,0;2.5435,10.3426,0;2.0938,9.4495,0;1.6441,8.5563,0;-.6344,-2.3769,0;3.443,12.129,0;4.1854,-.0047,0;4.0799,.9981,0;1.1944,7.6631,0;-1.2062,2.1598,0;-.3912,6.0866,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;-4.1111,-2.4001,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-2.2258,3.6449,0;.3202,3.1165,0;-1.9211,5.1183,0;.6271,4.5894,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;1.6647,6.2389,0;1.9827,6.8704,0;.0881,7.8244,0;-.2299,7.1928,0;.7152,5.9253,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;2.097,10.5675,0;2.9901,10.1178,0;1.6472,9.6743,0;2.5404,9.2246,0;1.1975,8.7812,0;2.0907,8.3314,0;4.4515,1.3327,0;
Duplicates	CHEMBL5196349_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p0.sdf