CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107425_p0 (7924)

Formula C₃₄H₃₉N₃O₃S₂

MW 601.82

InChIKey NOBMOTJUFCITOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.91

logP 7.0208

PSA 110.36

MR 177.896

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.1315

PM7_Total_Energy_ev -6499.79871

PM7_Electronic_Energy_ev -65864.3614

PM7_Dipole_Debye 5.9572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 611.61

PM7_COSMO_Volue_cubic_ang 732.02

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.3241620512820513

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

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)S(=O)(=O)c5ccc(s5)c6ccccn6

Canonical_SMILES O[C@]1(CCCc2ccccc2)CCN(CC1)C[C@H]1CN(C[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(s1)c1ccccn1

InChI 1/C34H39N3O3S2/c38-34(18-9-12-27-10-3-1-4-11-27)19-22-36(23-20-34)24-29-25-37(26-30(29)28-13-5-2-6-14-28)42(39,40)33-17-16-32(41-33)31-15-7-8-21-35-31/h1-8,10-11,13-17,21,29-30,38H,9,12,18-20,22-26H2

InChI_3D 1S/C34H39N3O3S2/c38-34(18-9-12-27-10-3-1-4-11-27)19-22-36(23-20-34)24-29-25-37(26-30(29)28-13-5-2-6-14-28)42(39,40)33-17-16-32(41-33)31-15-7-8-21-35-31/h1-8,10-11,13-17,21,29-30,38H,9,12,18-20,22-26H2/t29-,30+/m0/s1

AuxInfo 1/0/N:2,1,5,6,3,4,7,8,34,11,12,31,9,10,13,14,15,33,22,23,16,24,25,32,27,26,18,17,29,28,19,20,21,30,35,36,37,40,38,39,41,42/E:(3,4)(5,6)(10,11)(13,14)(19,20)(22,23)(39,40)/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s14;s8;d9s10;d11s12;d13;d14s19;d15;;;s22;s23;;;s17s26;s27s28;s22s23;s18;s29;s30;s31s33;d16s19;s24s25s32;s26s27;;;s30;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;s31;s31;s32;s32;s33;s33;s34;s34;s40;/rC:8.4094,5.4107,0;-6.7516,9.0519,0;7.7364,4.671,0;8.1108,6.3652,0;-6.3079,9.9481,0;-6.2022,8.2163,0;;-.8675,.4975,0;6.7549,4.8879,0;7.1293,6.582,0;-5.3046,10.0093,0;-5.1989,8.2775,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;6.4463,5.8445,0;-4.745,9.1743,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;.9118,9.8658,0;-.1191,8.4703,0;1.7203,9.2686,0;.6895,7.873,0;4.6242,5.2286,0;3.1486,5.8968,0;4.7376,6.2221,0;3.8252,6.6352,0;-.0038,9.4637,0;-3.7468,9.2353,0;2.4176,7.675,0;-1.7505,9.3571,0;-2.7487,9.2962,0;0,2.0104,0;1.6133,8.2692,0;3.6451,5.0234,0;2.3224,4.5229,0;4.1456,3.7008,0;-.4154,11.1646,0;1.8395,2.9951,0;3.234,4.1118,0;8.8976,5.3029,0;-7.2507,9.0214,0;7.8878,4.1945,0;8.4489,6.7335,0;-6.5844,10.3647,0;-6.426,7.7692,0;0,-.5,0;-1.3001,.2469,0;6.4184,4.518,0;6.98,7.0592,0;-5.0827,10.4574,0;-4.9242,7.8597,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;.6347,10.282,0;1.2739,10.2107,0;-.3422,8.0229,0;-.5983,8.6128,0;1.9422,9.7167,0;2.2004,9.1289,0;.9641,7.4552,0;.3264,7.5293,0;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;4.0783,7.0664,0;-3.7773,9.7343,0;-3.7164,8.7362,0;2.1205,7.2728,0;2.7147,8.0772,0;-1.7201,8.858,0;-1.781,9.8561,0;-2.7791,9.7952,0;-2.7182,8.7971,0;-.895,11.3057,0;

Duplicates CHEMBL107425_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p0.sdf

Formula	C₃₄H₃₉N₃O₃S₂
MW	601.82
InChIKey	NOBMOTJUFCITOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.91
logP	7.0208
PSA	110.36
MR	177.896
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.1315
PM7_Total_Energy_ev	-6499.79871
PM7_Electronic_Energy_ev	-65864.3614
PM7_Dipole_Debye	5.9572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	611.61
PM7_COSMO_Volue_cubic_ang	732.02
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.3241620512820513
OPENEYE_Name	4-(3-phenylpropyl)-1-[[(1~{S},3~{S},4~{S})-4-phenyl-1-[[5-(2-pyridyl)-2-thienyl]sulfonyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)S(=O)(=O)c5ccc(s5)c6ccccn6
Canonical_SMILES	O[C@]1(CCCc2ccccc2)CCN(CC1)C[C@H]1CN(C[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(s1)c1ccccn1
InChI	1/C34H39N3O3S2/c38-34(18-9-12-27-10-3-1-4-11-27)19-22-36(23-20-34)24-29-25-37(26-30(29)28-13-5-2-6-14-28)42(39,40)33-17-16-32(41-33)31-15-7-8-21-35-31/h1-8,10-11,13-17,21,29-30,38H,9,12,18-20,22-26H2
InChI_3D	1S/C34H39N3O3S2/c38-34(18-9-12-27-10-3-1-4-11-27)19-22-36(23-20-34)24-29-25-37(26-30(29)28-13-5-2-6-14-28)42(39,40)33-17-16-32(41-33)31-15-7-8-21-35-31/h1-8,10-11,13-17,21,29-30,38H,9,12,18-20,22-26H2/t29-,30+/m0/s1
AuxInfo	1/0/N:2,1,5,6,3,4,7,8,34,11,12,31,9,10,13,14,15,33,22,23,16,24,25,32,27,26,18,17,29,28,19,20,21,30,35,36,37,40,38,39,41,42/E:(3,4)(5,6)(10,11)(13,14)(19,20)(22,23)(39,40)/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s14;s8;d9s10;d11s12;d13;d14s19;d15;;;s22;s23;;;s17s26;s27s28;s22s23;s18;s29;s30;s31s33;d16s19;s24s25s32;s26s27;;;s30;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;s31;s31;s32;s32;s33;s33;s34;s34;s40;/rC:8.4094,5.4107,0;-6.7516,9.0519,0;7.7364,4.671,0;8.1108,6.3652,0;-6.3079,9.9481,0;-6.2022,8.2163,0;;-.8675,.4975,0;6.7549,4.8879,0;7.1293,6.582,0;-5.3046,10.0093,0;-5.1989,8.2775,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;6.4463,5.8445,0;-4.745,9.1743,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;.9118,9.8658,0;-.1191,8.4703,0;1.7203,9.2686,0;.6895,7.873,0;4.6242,5.2286,0;3.1486,5.8968,0;4.7376,6.2221,0;3.8252,6.6352,0;-.0038,9.4637,0;-3.7468,9.2353,0;2.4176,7.675,0;-1.7505,9.3571,0;-2.7487,9.2962,0;0,2.0104,0;1.6133,8.2692,0;3.6451,5.0234,0;2.3224,4.5229,0;4.1456,3.7008,0;-.4154,11.1646,0;1.8395,2.9951,0;3.234,4.1118,0;8.8976,5.3029,0;-7.2507,9.0214,0;7.8878,4.1945,0;8.4489,6.7335,0;-6.5844,10.3647,0;-6.426,7.7692,0;0,-.5,0;-1.3001,.2469,0;6.4184,4.518,0;6.98,7.0592,0;-5.0827,10.4574,0;-4.9242,7.8597,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;.6347,10.282,0;1.2739,10.2107,0;-.3422,8.0229,0;-.5983,8.6128,0;1.9422,9.7167,0;2.2004,9.1289,0;.9641,7.4552,0;.3264,7.5293,0;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;4.0783,7.0664,0;-3.7773,9.7343,0;-3.7164,8.7362,0;2.1205,7.2728,0;2.7147,8.0772,0;-1.7201,8.858,0;-1.781,9.8561,0;-2.7791,9.7952,0;-2.7182,8.7971,0;-.895,11.3057,0;
Duplicates	CHEMBL107425_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p0.sdf