CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48970 (14130)

Formula C₃₅H₃₅ClN₂OS

MW 567.19

InChIKey LFNFSZSLPYLMBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.97

logP 9.38698

PSA 82.21

MR 170.623

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.96508

PM7_Total_Energy_ev -5880.99529

PM7_Electronic_Energy_ev -59984.23886

PM7_Dipole_Debye 5.25297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -1.403

PM7_COSMO_Area_square_ang 570.27

PM7_COSMO_Volue_cubic_ang 723.9

PM7_Electron_Affinity_ev 1.403

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 3.513439110387849

OPENEYE_Name 2-[1-[[(1~{R})-1-[3-[(~{E})-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetonitrile

SMILES C(#N)CC1(CC1)CSC(c2cccc(c2)C=Cc3ccc4ccc(cc4n3)Cl)CCc5ccccc5C(C)(C)O

Canonical_SMILES N#CCC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1

InChI 1/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3

InChI_3D 1S/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3/b15-10+/t33-/m1/s1

AuxInfo 1/0/N:28,29,2,3,4,7,8,10,9,23,5,6,31,11,24,12,33,25,26,30,1,13,14,32,16,18,15,17,21,22,19,20,34,35,27,40,36,37,38,39/E:(1,2)(18,19)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s2;s3;s4;d5;d6;;;s5s6;s7d13;d10s13;d8;d9s18;s14d15;s11d14;s12;s16;s22w23;;s25;s25s26;;;s1s27;s18;s27;s31;s17s33;s19s28s29;t1;s20d22;s35;s32s34;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;/rC:7.6246,7.4945,0;12.1629,.9652,0;12.1648,-.0348,0;6.1008,4.4913,0;.8707,-.4993,0;2.6039,-.5053,0;5.2343,3.9921,0;11.2987,1.4685,0;11.2938,-.5366,0;6.9694,3.9853,0;;3.4805,-.0073,0;6.0961,2.4862,0;.8707,1.5185,0;1.7371,0,0;5.2275,2.9921,0;6.9714,2.9802,0;10.4277,.9668,0;10.4209,-.0384,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;4.3588,2.4968,0;4.3535,1.4968,0;10.494,6.357,0;10.6635,5.3715,0;9.7231,5.7171,0;10.0536,-1.4041,0;8.6879,-1.0368,0;8.3877,6.8482,0;9.5637,1.4701,0;8.8422,4.205,0;8.6996,1.9735,0;7.8355,2.4768,0;9.5544,-.5376,0;6.8616,8.1408,0;2.6125,1.5125,0;9.0552,.3289,0;8.3389,3.3409,0;-.8675,1.5063,0;12.5961,1.2148,0;12.598,-.2846,0;6.102,4.9913,0;.8712,-.9993,0;2.6011,-1.0053,0;4.8022,4.2438,0;11.2999,1.9685,0;11.2948,-1.0366,0;7.4026,4.2349,0;-.4326,-.2506,0;3.9121,-.2597,0;6.0926,1.9862,0;.8707,2.0185,0;3.9271,2.7491,0;4.7852,1.2445,0;10.9646,6.5259,0;10.2462,6.7913,0;10.5749,4.8794,0;11.1635,5.3695,0;10.4868,-1.1545,0;9.6203,-1.6536,0;10.3032,-1.8373,0;8.9375,-1.47,0;8.2546,-1.2864,0;8.4383,-.6035,0;8.0646,6.4666,0;8.7109,7.2297,0;9.8153,1.9022,0;9.312,1.0381,0;8.4102,4.4567,0;9.2743,3.9533,0;8.9513,2.4055,0;8.4479,1.5414,0;7.5838,2.0448,0;8.5552,.3294,0;

Duplicates ChEBI48970

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48970.sdf

Formula	C₃₅H₃₅ClN₂OS
MW	567.19
InChIKey	LFNFSZSLPYLMBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.97
logP	9.38698
PSA	82.21
MR	170.623
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.96508
PM7_Total_Energy_ev	-5880.99529
PM7_Electronic_Energy_ev	-59984.23886
PM7_Dipole_Debye	5.25297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-1.403
PM7_COSMO_Area_square_ang	570.27
PM7_COSMO_Volue_cubic_ang	723.9
PM7_Electron_Affinity_ev	1.403
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	3.513439110387849
OPENEYE_Name	2-[1-[[(1~{R})-1-[3-[(~{E})-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetonitrile
SMILES	C(#N)CC1(CC1)CSC(c2cccc(c2)C=Cc3ccc4ccc(cc4n3)Cl)CCc5ccccc5C(C)(C)O
Canonical_SMILES	N#CCC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1
InChI	1/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3
InChI_3D	1S/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3/b15-10+/t33-/m1/s1
AuxInfo	1/0/N:28,29,2,3,4,7,8,10,9,23,5,6,31,11,24,12,33,25,26,30,1,13,14,32,16,18,15,17,21,22,19,20,34,35,27,40,36,37,38,39/E:(1,2)(18,19)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s2;s3;s4;d5;d6;;;s5s6;s7d13;d10s13;d8;d9s18;s14d15;s11d14;s12;s16;s22w23;;s25;s25s26;;;s1s27;s18;s27;s31;s17s33;s19s28s29;t1;s20d22;s35;s32s34;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;/rC:7.6246,7.4945,0;12.1629,.9652,0;12.1648,-.0348,0;6.1008,4.4913,0;.8707,-.4993,0;2.6039,-.5053,0;5.2343,3.9921,0;11.2987,1.4685,0;11.2938,-.5366,0;6.9694,3.9853,0;;3.4805,-.0073,0;6.0961,2.4862,0;.8707,1.5185,0;1.7371,0,0;5.2275,2.9921,0;6.9714,2.9802,0;10.4277,.9668,0;10.4209,-.0384,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;4.3588,2.4968,0;4.3535,1.4968,0;10.494,6.357,0;10.6635,5.3715,0;9.7231,5.7171,0;10.0536,-1.4041,0;8.6879,-1.0368,0;8.3877,6.8482,0;9.5637,1.4701,0;8.8422,4.205,0;8.6996,1.9735,0;7.8355,2.4768,0;9.5544,-.5376,0;6.8616,8.1408,0;2.6125,1.5125,0;9.0552,.3289,0;8.3389,3.3409,0;-.8675,1.5063,0;12.5961,1.2148,0;12.598,-.2846,0;6.102,4.9913,0;.8712,-.9993,0;2.6011,-1.0053,0;4.8022,4.2438,0;11.2999,1.9685,0;11.2948,-1.0366,0;7.4026,4.2349,0;-.4326,-.2506,0;3.9121,-.2597,0;6.0926,1.9862,0;.8707,2.0185,0;3.9271,2.7491,0;4.7852,1.2445,0;10.9646,6.5259,0;10.2462,6.7913,0;10.5749,4.8794,0;11.1635,5.3695,0;10.4868,-1.1545,0;9.6203,-1.6536,0;10.3032,-1.8373,0;8.9375,-1.47,0;8.2546,-1.2864,0;8.4383,-.6035,0;8.0646,6.4666,0;8.7109,7.2297,0;9.8153,1.9022,0;9.312,1.0381,0;8.4102,4.4567,0;9.2743,3.9533,0;8.9513,2.4055,0;8.4479,1.5414,0;7.5838,2.0448,0;8.5552,.3294,0;
Duplicates	ChEBI48970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48970.sdf