CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107425_p7 (7925)

Formula C₃₄H₄₀N₃O₃S₂

MW 602.83

InChIKey NOBMOTJUFCITOE-VMMHEGHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.91

logP 7.235

PSA 111.56

MR 178.859

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.57359

PM7_Total_Energy_ev -6507.30604

PM7_Electronic_Energy_ev -66463.14596

PM7_Dipole_Debye 9.52368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.913

PM7_LUMO_Energy_ev -3.458

PM7_COSMO_Area_square_ang 611.79

PM7_COSMO_Volue_cubic_ang 734.85

PM7_Electron_Affinity_ev 3.458

PM7_Ionization_Energy_ev 10.913

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -7.1855

PM7_Electronigativity_ev 7.1855

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 6.925742488262911

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-1-ium-4-ol

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

Canonical_SMILES O[C@]1(CCCc2ccccc2)CC[N@@H+](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/p+1/fC34H40N3O3S2/h36H/q+1

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/p+1/t29-,30+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:42.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.8252,6.6352,0;.5429,10.6702,0;-2.4668,12.9071,0;2.4176,7.675,0;-.8616,11.7141,0;-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;1.324,12.2362,0;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;4.0783,7.0664,0;-2.1686,13.3084,0;-2.7651,12.5058,0;2.1205,7.2728,0;2.7147,8.0772,0;-1.1599,11.3128,0;-.5634,12.1154,0;-1.366,12.7119,0;-1.9625,11.9093,0;1.0481,12.6532,0;.7855,8.268,0;

Duplicates CHEMBL107425_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p7.sdf

Formula	C₃₄H₄₀N₃O₃S₂
MW	602.83
InChIKey	NOBMOTJUFCITOE-VMMHEGHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.91
logP	7.235
PSA	111.56
MR	178.859
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.57359
PM7_Total_Energy_ev	-6507.30604
PM7_Electronic_Energy_ev	-66463.14596
PM7_Dipole_Debye	9.52368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.913
PM7_LUMO_Energy_ev	-3.458
PM7_COSMO_Area_square_ang	611.79
PM7_COSMO_Volue_cubic_ang	734.85
PM7_Electron_Affinity_ev	3.458
PM7_Ionization_Energy_ev	10.913
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-7.1855
PM7_Electronigativity_ev	7.1855
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	6.925742488262911
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-1-ium-4-ol
SMILES	c1ccc(cc1)C2CN(CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)S(=O)(=O)c5ccc(s5)c6ccccn6
Canonical_SMILES	O[C@]1(CCCc2ccccc2)CC[N@@H+](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/p+1/fC34H40N3O3S2/h36H/q+1
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/p+1/t29-,30+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:42.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.8252,6.6352,0;.5429,10.6702,0;-2.4668,12.9071,0;2.4176,7.675,0;-.8616,11.7141,0;-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;1.324,12.2362,0;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;4.0783,7.0664,0;-2.1686,13.3084,0;-2.7651,12.5058,0;2.1205,7.2728,0;2.7147,8.0772,0;-1.1599,11.3128,0;-.5634,12.1154,0;-1.366,12.7119,0;-1.9625,11.9093,0;1.0481,12.6532,0;.7855,8.268,0;
Duplicates	CHEMBL107425_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107425_p7.sdf