CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00471 (488)

Formula C₃₅H₃₆ClNO₃S

MW 586.19

InChIKey UCHDWCPVSPXUMX-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.21

logP 8.948

PSA 95.72

MR 172.646

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.28051

PM7_Total_Energy_ev -6299.86052

PM7_Electronic_Energy_ev -64905.58941

PM7_Dipole_Debye 3.31111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 567.1

PM7_COSMO_Volue_cubic_ang 726.94

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.279

PM7_Global_Hardness_ev 3.6395

PM7_Global_Softness_ev 0.27476301689792554

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.909875

PM7_Electrophilicity_ev 3.4448490520675916

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]acetic acid

SMILES c1ccc(c(c1)CCC(c2cccc(c2)C=Cc3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)C(C)(C)O

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

InChI 1/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/f/h38H

InChI_3D 1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1

AuxInfo 1/1/N:28,29,1,2,3,6,7,9,8,22,4,5,30,10,23,11,33,25,26,12,13,31,32,15,17,14,16,20,21,18,19,34,24,35,27,41,36,37,38,39,40/E:(1,2)(18,19)(38,39)/F:28,29,1,2,3,6,7,9,8,22,4,5,30,10,23,11,33,25,26,12,13,31,32,15,17,14,16,20,21,18,19,34,24,35,27,41,36,38,37,39,40/E:(1,2)(18,19)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s2;s3;d4;d5;;;s4s5;s6d12;d9s12;d7;d8s17;s13d14;s10d13;s11;s15;s21w22;;;s25;s25s26;;;s17;s24s27;s27;s30;s16s33;s18s28s29;s19d21;d24;s24;s35;s32s34;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;/rC: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;7.6246,7.4945,0;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;9.5637,1.4701,0;8.3877,6.8482,0;8.8422,4.205,0;8.6996,1.9735,0;7.8355,2.4768,0;9.5544,-.5376,0;2.6125,1.5125,0;6.6834,7.1568,0;7.8028,8.4785,0;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;9.8153,1.9022,0;9.312,1.0381,0;8.0646,6.4666,0;8.7109,7.2297,0;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;7.4213,8.8016,0;8.5552,.3294,0;

Duplicates DB00471

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00471.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00471.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00471.sdf

Formula	C₃₅H₃₆ClNO₃S
MW	586.19
InChIKey	UCHDWCPVSPXUMX-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.21
logP	8.948
PSA	95.72
MR	172.646
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.28051
PM7_Total_Energy_ev	-6299.86052
PM7_Electronic_Energy_ev	-64905.58941
PM7_Dipole_Debye	3.31111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	567.1
PM7_COSMO_Volue_cubic_ang	726.94
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.279
PM7_Global_Hardness_ev	3.6395
PM7_Global_Softness_ev	0.27476301689792554
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.909875
PM7_Electrophilicity_ev	3.4448490520675916
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]acetic acid
SMILES	c1ccc(c(c1)CCC(c2cccc(c2)C=Cc3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)C(C)(C)O
Canonical_SMILES	OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1
InChI	1/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/f/h38H
InChI_3D	1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
AuxInfo	1/1/N:28,29,1,2,3,6,7,9,8,22,4,5,30,10,23,11,33,25,26,12,13,31,32,15,17,14,16,20,21,18,19,34,24,35,27,41,36,37,38,39,40/E:(1,2)(18,19)(38,39)/F:28,29,1,2,3,6,7,9,8,22,4,5,30,10,23,11,33,25,26,12,13,31,32,15,17,14,16,20,21,18,19,34,24,35,27,41,36,38,37,39,40/E:(1,2)(18,19)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s2;s3;d4;d5;;;s4s5;s6d12;d9s12;d7;d8s17;s13d14;s10d13;s11;s15;s21w22;;;s25;s25s26;;;s17;s24s27;s27;s30;s16s33;s18s28s29;s19d21;d24;s24;s35;s32s34;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;/rC: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;7.6246,7.4945,0;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;9.5637,1.4701,0;8.3877,6.8482,0;8.8422,4.205,0;8.6996,1.9735,0;7.8355,2.4768,0;9.5544,-.5376,0;2.6125,1.5125,0;6.6834,7.1568,0;7.8028,8.4785,0;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;9.8153,1.9022,0;9.312,1.0381,0;8.0646,6.4666,0;8.7109,7.2297,0;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;7.4213,8.8016,0;8.5552,.3294,0;
Duplicates	DB00471
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00471.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00471.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00471.sdf