CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188343_p0 (2530317)

Formula C₃₀H₂₇F₄N₃O₂S

MW 569.62

InChIKey AIQSNENHHRHAQP-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.8

logP 7.8435

PSA 78.62

MR 152.786

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.04297

PM7_Total_Energy_ev -7234.54086

PM7_Electronic_Energy_ev -63009.84354

PM7_Dipole_Debye 5.08246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 539.04

PM7_COSMO_Volue_cubic_ang 639.99

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 2.8548403614457833

OPENEYE_Name 2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxymethyl]phenoxy]-6~{H}-thieno[2,3-e]indazole

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5)COCCN6CC(C6)CF

Canonical_SMILES FCC1CN(C1)CCOCc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F

InChI 1/C30H27F4N3O2S/c1-30(33,34)25-12-20(32)4-7-22(25)29-27(23-8-9-26-24(14-35-36-26)28(23)40-29)39-21-5-2-18(3-6-21)17-38-11-10-37-15-19(13-31)16-37/h2-9,12,14,19H,10-11,13,15-17H2,1H3,(H,35,36)/f/h36H

InChI_3D 1S/C30H27F4N3O2S/c1-30(33,34)25-12-20(32)4-7-22(25)29-27(23-8-9-26-24(14-35-36-26)28(23)40-29)39-21-5-2-18(3-6-21)17-38-11-10-37-15-19(13-31)16-37/h2-9,12,14,19H,10-11,13,15-17H2,1H3,(H,35,36)

AuxInfo 1/1/N:25,3,4,8,6,7,2,1,5,28,29,9,27,10,22,23,26,14,24,19,17,13,11,12,15,16,18,20,21,30,37,36,38,39,31,32,33,35,34,40/E:(2,3)(5,6)(15,16)(33,34)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1;s10;s2;s3d4;s9d13;s5d12;s6d7;s11;s8d9;d11s12;s13d18;;;s22s23;;s14;s24;;s28;s15s25;d10;s16s31;s22s23s28;s17s18;s26s29;s19;s27;s30;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:1.584,2.0818,0;-2.3783,-.3839,0;.8661,4.6792,0;-.8327,5.0318,0;2.5923,2.0818,0;.6618,3.6949,0;-1.037,4.0476,0;-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;.1178,5.3426,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-.2908,3.3741,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;3.5217,8.4221,0;3.2343,7.0375,0;4.0703,7.5861,0;.2347,-2.8714,0;.321,6.3217,0;5.0305,6.123,0;1.7066,8.0768,0;.7275,8.28,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;2.6857,7.8735,0;-.6464,1.6607,0;.5243,7.3009,0;-4.1111,-2.4001,0;5.5791,5.287,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;1.3406,4.8366,0;-1.2054,5.3651,0;2.8429,2.5145,0;1.0359,3.3633,0;-1.5122,3.8922,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;3.9398,8.6964,0;3.2474,8.8401,0;2.8163,6.7632,0;3.5087,6.6195,0;4.4884,7.8605,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-.1685,6.4233,0;.8106,6.2201,0;5.4485,6.3974,0;4.6124,5.8487,0;1.605,7.5872,0;1.8082,8.5663,0;.2379,8.3816,0;.8291,8.7695,0;4.4515,1.3327,0;

Duplicates CHEMBL5188343_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p0.sdf

Formula	C₃₀H₂₇F₄N₃O₂S
MW	569.62
InChIKey	AIQSNENHHRHAQP-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.8
logP	7.8435
PSA	78.62
MR	152.786
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.04297
PM7_Total_Energy_ev	-7234.54086
PM7_Electronic_Energy_ev	-63009.84354
PM7_Dipole_Debye	5.08246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	539.04
PM7_COSMO_Volue_cubic_ang	639.99
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	2.8548403614457833
OPENEYE_Name	2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxymethyl]phenoxy]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5)COCCN6CC(C6)CF
Canonical_SMILES	FCC1CN(C1)CCOCc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F
InChI	1/C30H27F4N3O2S/c1-30(33,34)25-12-20(32)4-7-22(25)29-27(23-8-9-26-24(14-35-36-26)28(23)40-29)39-21-5-2-18(3-6-21)17-38-11-10-37-15-19(13-31)16-37/h2-9,12,14,19H,10-11,13,15-17H2,1H3,(H,35,36)/f/h36H
InChI_3D	1S/C30H27F4N3O2S/c1-30(33,34)25-12-20(32)4-7-22(25)29-27(23-8-9-26-24(14-35-36-26)28(23)40-29)39-21-5-2-18(3-6-21)17-38-11-10-37-15-19(13-31)16-37/h2-9,12,14,19H,10-11,13,15-17H2,1H3,(H,35,36)
AuxInfo	1/1/N:25,3,4,8,6,7,2,1,5,28,29,9,27,10,22,23,26,14,24,19,17,13,11,12,15,16,18,20,21,30,37,36,38,39,31,32,33,35,34,40/E:(2,3)(5,6)(15,16)(33,34)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1;s10;s2;s3d4;s9d13;s5d12;s6d7;s11;s8d9;d11s12;s13d18;;;s22s23;;s14;s24;;s28;s15s25;d10;s16s31;s22s23s28;s17s18;s26s29;s19;s27;s30;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:1.584,2.0818,0;-2.3783,-.3839,0;.8661,4.6792,0;-.8327,5.0318,0;2.5923,2.0818,0;.6618,3.6949,0;-1.037,4.0476,0;-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;.1178,5.3426,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-.2908,3.3741,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;3.5217,8.4221,0;3.2343,7.0375,0;4.0703,7.5861,0;.2347,-2.8714,0;.321,6.3217,0;5.0305,6.123,0;1.7066,8.0768,0;.7275,8.28,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;2.6857,7.8735,0;-.6464,1.6607,0;.5243,7.3009,0;-4.1111,-2.4001,0;5.5791,5.287,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;1.3406,4.8366,0;-1.2054,5.3651,0;2.8429,2.5145,0;1.0359,3.3633,0;-1.5122,3.8922,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;3.9398,8.6964,0;3.2474,8.8401,0;2.8163,6.7632,0;3.5087,6.6195,0;4.4884,7.8605,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-.1685,6.4233,0;.8106,6.2201,0;5.4485,6.3974,0;4.6124,5.8487,0;1.605,7.5872,0;1.8082,8.5663,0;.2379,8.3816,0;.8291,8.7695,0;4.4515,1.3327,0;
Duplicates	CHEMBL5188343_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p0.sdf