CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107170_p7 (7628)

Formula C₃₄H₄₀N₃O₂S₂

MW 586.83

InChIKey IMKUHYXVQQEXJP-XWNSKBGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.13

logP 8.1201

PSA 91.33

MR 177.659

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.55903

PM7_Total_Energy_ev -6211.87041

PM7_Electronic_Energy_ev -62711.95845

PM7_Dipole_Debye 9.14395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.918

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 606.62

PM7_COSMO_Volue_cubic_ang 722.53

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 10.918

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -7.2385

PM7_Electronigativity_ev 7.2385

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 7.11997312814241

OPENEYE_Name 2-[5-[(1~{S},3~{S},4~{S})-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-ium-1-yl]methyl]pyrrolidin-1-yl]sulfonyl-2-thienyl]pyridine

SMILES c1ccc(cc1)C2CN(CC2C[NH+]3CCC(CC3)CCCc4ccccc4)S(=O)(=O)c5ccc(s5)c6ccccn6

Canonical_SMILES O=S(=O)(c1ccc(s1)c1ccccn1)N1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[C@H](CC1)CCCc1ccccc1

InChI 1/C34H39N3O2S2/c38-41(39,34-18-17-33(40-34)32-16-7-8-21-35-32)37-25-30(31(26-37)29-14-5-2-6-15-29)24-36-22-19-28(20-23-36)13-9-12-27-10-3-1-4-11-27/h1-8,10-11,14-18,21,28,30-31H,9,12-13,19-20,22-26H2/p+1/fC34H40N3O2S2/h36H/q+1

InChI_3D 1S/C34H39N3O2S2/c38-41(39,34-18-17-33(40-34)32-16-7-8-21-35-32)37-25-30(31(26-37)29-14-5-2-6-15-29)24-36-22-19-28(20-23-36)13-9-12-27-10-3-1-4-11-27/h1-8,10-11,14-18,21,28,30-31H,9,12-13,19-20,22-26H2/p+1/t30-,31+/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,7,8,34,11,12,31,32,9,10,13,14,15,22,23,16,24,25,33,27,26,18,29,17,30,28,19,20,21,35,36,37,38,39,40,41/E:(3,4)(5,6)(10,11)(14,15)(19,20)(22,23)(38,39)/F:m/E:m/CRV:41.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s14;s8;d9s10;d11s12;d13;d14s19;d15;;;s22;s23;;;s17s26;s22s23;s27s28;s18;s29;s30;s31s32;d16s19;s24s25s33;s26s27;;;s20s21;s21s37d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;/rC:8.4094,5.4107,0;-4.883,14.7029,0;7.7364,4.671,0;8.1108,6.3652,0;-3.9662,15.1023,0;-5.0012,13.7098,0;;-.8675,.4975,0;6.7549,4.8879,0;7.1293,6.582,0;-3.1594,14.5027,0;-4.1944,13.1102,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;6.4463,5.8445,0;-3.2694,13.5036,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;1.5023,10.3878,0;-.1853,9.9847,0;1.7358,9.4101,0;.0483,9.007,0;4.6242,5.2286,0;3.1486,5.8968,0;4.7376,6.2221,0;.5429,10.6702,0;3.8252,6.6352,0;-2.4668,12.9071,0;-.8616,11.7141,0;2.4176,7.675,0;-1.6642,12.3106,0;0,2.0104,0;1.01,8.7148,0;3.6451,5.0234,0;2.3224,4.5229,0;4.1456,3.7008,0;1.8395,2.9951,0;3.234,4.1118,0;8.8976,5.3029,0;-5.2843,15.0011,0;7.8878,4.1945,0;8.4489,6.7335,0;-3.9093,15.5991,0;-5.4604,13.5121,0;0,-.5,0;-1.3001,.2469,0;6.4184,4.518,0;6.98,7.0592,0;-2.7011,14.7025,0;-4.2535,12.6137,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;1.5585,10.8847,0;2.0013,10.4183,0;-.6442,9.7863,0;-.4599,10.4025,0;2.1942,9.6099,0;2.0129,8.994,0;-.0108,8.5105,0;-.4509,8.9781,0;5.1242,5.2252,0;4.674,4.7311,0;2.7419,5.6059,0;2.817,6.271,0;4.8955,6.6965,0;.7661,11.1176,0;4.0783,7.0664,0;-2.1686,13.3084,0;-2.7651,12.5058,0;-1.1599,11.3128,0;-.5634,12.1154,0;2.1205,7.2728,0;2.7147,8.0772,0;-1.366,12.7119,0;-1.9625,11.9093,0;.7855,8.268,0;

Duplicates CHEMBL107170_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107170_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107170_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107170_p7.sdf

Formula	C₃₄H₄₀N₃O₂S₂
MW	586.83
InChIKey	IMKUHYXVQQEXJP-XWNSKBGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.13
logP	8.1201
PSA	91.33
MR	177.659
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.55903
PM7_Total_Energy_ev	-6211.87041
PM7_Electronic_Energy_ev	-62711.95845
PM7_Dipole_Debye	9.14395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.918
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	606.62
PM7_COSMO_Volue_cubic_ang	722.53
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	10.918
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-7.2385
PM7_Electronigativity_ev	7.2385
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	7.11997312814241
OPENEYE_Name	2-[5-[(1~{S},3~{S},4~{S})-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-ium-1-yl]methyl]pyrrolidin-1-yl]sulfonyl-2-thienyl]pyridine
SMILES	c1ccc(cc1)C2CN(CC2C[NH+]3CCC(CC3)CCCc4ccccc4)S(=O)(=O)c5ccc(s5)c6ccccn6
Canonical_SMILES	O=S(=O)(c1ccc(s1)c1ccccn1)N1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[C@H](CC1)CCCc1ccccc1
InChI	1/C34H39N3O2S2/c38-41(39,34-18-17-33(40-34)32-16-7-8-21-35-32)37-25-30(31(26-37)29-14-5-2-6-15-29)24-36-22-19-28(20-23-36)13-9-12-27-10-3-1-4-11-27/h1-8,10-11,14-18,21,28,30-31H,9,12-13,19-20,22-26H2/p+1/fC34H40N3O2S2/h36H/q+1
InChI_3D	1S/C34H39N3O2S2/c38-41(39,34-18-17-33(40-34)32-16-7-8-21-35-32)37-25-30(31(26-37)29-14-5-2-6-15-29)24-36-22-19-28(20-23-36)13-9-12-27-10-3-1-4-11-27/h1-8,10-11,14-18,21,28,30-31H,9,12-13,19-20,22-26H2/p+1/t30-,31+/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,7,8,34,11,12,31,32,9,10,13,14,15,22,23,16,24,25,33,27,26,18,29,17,30,28,19,20,21,35,36,37,38,39,40,41/E:(3,4)(5,6)(10,11)(14,15)(19,20)(22,23)(38,39)/F:m/E:m/CRV:41.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s14;s8;d9s10;d11s12;d13;d14s19;d15;;;s22;s23;;;s17s26;s22s23;s27s28;s18;s29;s30;s31s32;d16s19;s24s25s33;s26s27;;;s20s21;s21s37d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;/rC:8.4094,5.4107,0;-4.883,14.7029,0;7.7364,4.671,0;8.1108,6.3652,0;-3.9662,15.1023,0;-5.0012,13.7098,0;;-.8675,.4975,0;6.7549,4.8879,0;7.1293,6.582,0;-3.1594,14.5027,0;-4.1944,13.1102,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;6.4463,5.8445,0;-3.2694,13.5036,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;1.5023,10.3878,0;-.1853,9.9847,0;1.7358,9.4101,0;.0483,9.007,0;4.6242,5.2286,0;3.1486,5.8968,0;4.7376,6.2221,0;.5429,10.6702,0;3.8252,6.6352,0;-2.4668,12.9071,0;-.8616,11.7141,0;2.4176,7.675,0;-1.6642,12.3106,0;0,2.0104,0;1.01,8.7148,0;3.6451,5.0234,0;2.3224,4.5229,0;4.1456,3.7008,0;1.8395,2.9951,0;3.234,4.1118,0;8.8976,5.3029,0;-5.2843,15.0011,0;7.8878,4.1945,0;8.4489,6.7335,0;-3.9093,15.5991,0;-5.4604,13.5121,0;0,-.5,0;-1.3001,.2469,0;6.4184,4.518,0;6.98,7.0592,0;-2.7011,14.7025,0;-4.2535,12.6137,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;1.5585,10.8847,0;2.0013,10.4183,0;-.6442,9.7863,0;-.4599,10.4025,0;2.1942,9.6099,0;2.0129,8.994,0;-.0108,8.5105,0;-.4509,8.9781,0;5.1242,5.2252,0;4.674,4.7311,0;2.7419,5.6059,0;2.817,6.271,0;4.8955,6.6965,0;.7661,11.1176,0;4.0783,7.0664,0;-2.1686,13.3084,0;-2.7651,12.5058,0;-1.1599,11.3128,0;-.5634,12.1154,0;2.1205,7.2728,0;2.7147,8.0772,0;-1.366,12.7119,0;-1.9625,11.9093,0;.7855,8.268,0;
Duplicates	CHEMBL107170_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107170_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107170_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107170_p7.sdf