CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104627_s0_p0_t1 (4809)

Formula C₃₃H₃₄ClN₃O₂S

MW 572.16

InChIKey AULFAUVNJRNKFQ-DMGVRRAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.57

logP 7.5465

PSA 90.7

MR 171.273

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.69767

PM7_Total_Energy_ev -6103.98194

PM7_Electronic_Energy_ev -67261.72369

PM7_Dipole_Debye 11.71553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.647

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 501.13

PM7_COSMO_Volue_cubic_ang 685.01

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 6.647

PM7_Energy_Gap_ev 6.206

PM7_Global_Hardness_ev 3.103

PM7_Global_Softness_ev 0.3222687721559781

PM7_Chemical_Potential_ev -3.544

PM7_Electronigativity_ev 3.544

PM7_Back_Donation_Energy_ev -0.77575

PM7_Electrophilicity_ev 2.0238375765388334

OPENEYE_Name 5-(benzothiophen-3-ylmethyl)-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-2-oxo-1~{H}-imidazol-4-olate

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)Cn4c(c([nH]c4=O)Cc5csc6c5cccc6)[O-]

Canonical_SMILES Clc1cccc(c1)[C@H](Cn1c(=O)[nH]c(c1O)Cc1csc2c1cccc2)CC[N@@H+]1CC[C@H](CC1)c1ccccc1

InChI 1/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,38H,13-18,20-21H2,(H,35,39)/f/h38h,35-36H

InChI_3D 1S/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,38H,13-18,20-21H2,(H,35,39)/p+1/t26-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,24,25,30,26,27,32,13,29,31,14,16,28,17,33,18,20,15,21,19,22,23,40,34,36,35,37,38,39/E:(2,3)(7,8)(13,14)(16,17)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;;d7;d8s9;s10d13;d14s15;d11s15;d12s13;;d21;;;;s24;s25;s16s24s25;s18s21;;;s30;s17s30s31;s21s23;s22s23s31;s26s27s32;s22;d23;s14s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;/rC:2.4144,-2.883,0;-6.9885,10.8634,0;1.4298,-3.0585,0;2.76,-1.9446,0;-6.7443,11.8392,0;-.4899,7.6382,0;-6.2673,10.1698,0;.7845,-2.2879,0;2.1146,-1.1739,0;-1.2519,6.9906,0;-5.779,12.1213,0;.4558,7.2977,0;-.132,5.6653,0;-3.679,10.5531,0;-5.3047,10.4409,0;1.1236,-1.3417,0;-1.0777,6.0058,0;-4.4511,9.9064,0;-5.0602,11.4178,0;.6396,6.3094,0;-4.3134,7.9112,0;-3.4665,7.3793,0;-4.7067,6.3377,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3822,8.9088,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-5.0802,7.2671,0;-3.7047,6.4079,0;0,2.0104,0;-2.5396,7.7547,0;-5.2374,5.4902,0;-4.0556,11.4871,0;1.5805,5.9706,0;2.7354,-3.2663,0;-7.469,10.7253,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-7.1047,12.1857,0;-.5791,8.1302,0;-6.3889,9.6849,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.7223,7.16,0;-5.6576,12.6063,0;.8368,7.6215,0;-.0449,5.1729,0;-3.194,10.4318,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.8834,8.9432,0;-4.881,8.8743,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.4428,5.321,0;-2.678,5.9652,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-5.5652,7.3884,0;.3221,2.3928,0;

Duplicates CHEMBL104627_s0_p0_t1;CHEMBL104627_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t1.sdf

Formula	C₃₃H₃₄ClN₃O₂S
MW	572.16
InChIKey	AULFAUVNJRNKFQ-DMGVRRAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.57
logP	7.5465
PSA	90.7
MR	171.273
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.69767
PM7_Total_Energy_ev	-6103.98194
PM7_Electronic_Energy_ev	-67261.72369
PM7_Dipole_Debye	11.71553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.647
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	501.13
PM7_COSMO_Volue_cubic_ang	685.01
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	6.647
PM7_Energy_Gap_ev	6.206
PM7_Global_Hardness_ev	3.103
PM7_Global_Softness_ev	0.3222687721559781
PM7_Chemical_Potential_ev	-3.544
PM7_Electronigativity_ev	3.544
PM7_Back_Donation_Energy_ev	-0.77575
PM7_Electrophilicity_ev	2.0238375765388334
OPENEYE_Name	5-(benzothiophen-3-ylmethyl)-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-2-oxo-1~{H}-imidazol-4-olate
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)Cn4c(c([nH]c4=O)Cc5csc6c5cccc6)[O-]
Canonical_SMILES	Clc1cccc(c1)[C@H](Cn1c(=O)[nH]c(c1O)Cc1csc2c1cccc2)CC[N@@H+]1CC[C@H](CC1)c1ccccc1
InChI	1/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,38H,13-18,20-21H2,(H,35,39)/f/h38h,35-36H
InChI_3D	1S/C33H34ClN3O2S/c34-28-10-6-9-25(19-28)26(15-18-36-16-13-24(14-17-36)23-7-2-1-3-8-23)21-37-32(38)30(35-33(37)39)20-27-22-40-31-12-5-4-11-29(27)31/h1-12,19,22,24,26,38H,13-18,20-21H2,(H,35,39)/p+1/t26-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,6,8,9,10,12,7,11,24,25,30,26,27,32,13,29,31,14,16,28,17,33,18,20,15,21,19,22,23,40,34,36,35,37,38,39/E:(2,3)(7,8)(13,14)(16,17)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;;d7;d8s9;s10d13;d14s15;d11s15;d12s13;;d21;;;;s24;s25;s16s24s25;s18s21;;;s30;s17s30s31;s21s23;s22s23s31;s26s27s32;s22;d23;s14s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;/rC:2.4144,-2.883,0;-6.9885,10.8634,0;1.4298,-3.0585,0;2.76,-1.9446,0;-6.7443,11.8392,0;-.4899,7.6382,0;-6.2673,10.1698,0;.7845,-2.2879,0;2.1146,-1.1739,0;-1.2519,6.9906,0;-5.779,12.1213,0;.4558,7.2977,0;-.132,5.6653,0;-3.679,10.5531,0;-5.3047,10.4409,0;1.1236,-1.3417,0;-1.0777,6.0058,0;-4.4511,9.9064,0;-5.0602,11.4178,0;.6396,6.3094,0;-4.3134,7.9112,0;-3.4665,7.3793,0;-4.7067,6.3377,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.3822,8.9088,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-5.0802,7.2671,0;-3.7047,6.4079,0;0,2.0104,0;-2.5396,7.7547,0;-5.2374,5.4902,0;-4.0556,11.4871,0;1.5805,5.9706,0;2.7354,-3.2663,0;-7.469,10.7253,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-7.1047,12.1857,0;-.5791,8.1302,0;-6.3889,9.6849,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.7223,7.16,0;-5.6576,12.6063,0;.8368,7.6215,0;-.0449,5.1729,0;-3.194,10.4318,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.8834,8.9432,0;-4.881,8.8743,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.4428,5.321,0;-2.678,5.9652,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-5.5652,7.3884,0;.3221,2.3928,0;
Duplicates	CHEMBL104627_s0_p0_t1;CHEMBL104627_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104627_s0_p0_t1.sdf