CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192814 (2535254)

Formula C₃₆H₃₉N₃O₆S

MW 641.78

InChIKey XONYJYAZEWRESR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 7.1057

PSA 113.63

MR 179.309

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.55177

PM7_Total_Energy_ev -7454.7126

PM7_Electronic_Energy_ev -88978.6865

PM7_Dipole_Debye 7.39197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 513.95

PM7_COSMO_Volue_cubic_ang 794.37

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.5239884763509446

OPENEYE_Name 3-[4-methoxy-3-[[(4~{S})-4-[[2-(3-methoxyphenyl)acetyl]-methyl-amino]tetralin-6-yl]sulfamoyl]phenyl]-~{N},~{N}-dimethyl-benzamide

SMILES c1cc(cc(c1)C(=O)N(C)C)c2ccc(c(c2)S(=O)(=O)Nc3ccc4c(c3)C(CCC4)N(C(=O)Cc5cccc(c5)OC)C)OC

Canonical_SMILES COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)[C@H](CCC2)N(C(=O)Cc1cccc(c1)OC)C)c1cccc(c1)C(=O)N(C)C

InChI 1/C36H39N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-7,9,11-13,15-19,21-23,32,37H,8,10,14,20H2,1-5H3

InChI_3D 1S/C36H39N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-7,9,11-13,15-19,21-23,32,37H,8,10,14,20H2,1-5H3/t32-/m0/s1

AuxInfo 1/0/N:31,32,33,34,35,2,1,28,7,27,3,5,9,29,6,4,8,10,14,36,11,12,13,20,18,15,16,17,21,22,19,30,23,24,26,25,37,38,39,41,40,42,43,44,45,46/E:(1,2)(42,43)/CRV:46.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;d2;d6;s2;d4;;;;;s3d11;s4d12s15;d5s11;s6;s13d18;s7d14;s8d13;d9s14;s10;s12d23;s17;;s18;s27;s28;s19s29;;;;;;s20s26;s21;s25s31s32;s26s30s33;d25;d26;;;s22s34;s23s35;s24s37d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;/rC:-6.7312,2.8574,0;5.4097,3.5549,0;-5.8651,2.3573,0;-4.9854,-.1389,0;-7.6003,2.3522,0;.8679,-.4978,0;4.4248,3.3818,0;;5.7513,4.5003,0;-4.1193,-.6389,0;-6.7284,.8522,0;-4.1221,1.3662,0;.8679,1.5135,0;4.1195,5.0899,0;-5.8593,1.3573,0;-4.9912,.8611,0;-7.6033,1.3471,0;1.7371,0,0;1.7358,1.0057,0;3.7779,4.1445,0;0,1.0057,0;5.1079,5.2726,0;-3.2502,-.1338,0;-3.2472,.8713,0;-9.1163,.4677,0;1.8097,3.7897,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-8.2459,-1.0298,0;-9.978,-1.0348,0;.4871,2.6713,0;6.4321,6.3891,0;-2.3843,-1.6339,0;2.7938,3.9671,0;-1.5181,1.8763,0;-9.1134,-.5323,0;1.4712,2.8487,0;-9.9838,.9652,0;1.1639,4.5533,0;-1.8801,.5092,0;-2.8851,2.2384,0;5.4477,6.2131,0;-2.3842,-.6339,0;-2.3826,1.3738,0;-6.7319,3.3574,0;5.7314,3.1722,0;-5.4329,2.6086,0;-5.4177,-.3902,0;-8.0333,2.6023,0;.8677,-.9978,0;4.2549,2.9116,0;-.4327,-.2506,0;6.2437,4.5868,0;-4.1186,-1.1389,0;-6.7255,.3522,0;-4.125,1.8662,0;.8679,2.0135,0;3.7961,5.4712,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-7.9972,-.596,0;-8.4947,-1.4635,0;-7.8122,-1.2785,0;-9.7267,-1.4671,0;-10.2292,-.6025,0;-10.4103,-1.286,0;.5758,2.1792,0;.3984,3.1633,0;-.005,2.5826,0;6.5201,5.8969,0;6.3441,6.8812,0;6.9243,6.477,0;-2.8843,-1.6339,0;-1.8843,-1.6339,0;-2.3843,-2.1339,0;2.8825,3.475,0;2.7051,4.4591,0;-1.5195,2.3763,0;

Duplicates CHEMBL5192814;CHEMBL5203887

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192814.sdf

Formula	C₃₆H₃₉N₃O₆S
MW	641.78
InChIKey	XONYJYAZEWRESR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	7.1057
PSA	113.63
MR	179.309
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.55177
PM7_Total_Energy_ev	-7454.7126
PM7_Electronic_Energy_ev	-88978.6865
PM7_Dipole_Debye	7.39197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	513.95
PM7_COSMO_Volue_cubic_ang	794.37
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.5239884763509446
OPENEYE_Name	3-[4-methoxy-3-[[(4~{S})-4-[[2-(3-methoxyphenyl)acetyl]-methyl-amino]tetralin-6-yl]sulfamoyl]phenyl]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(cc(c1)C(=O)N(C)C)c2ccc(c(c2)S(=O)(=O)Nc3ccc4c(c3)C(CCC4)N(C(=O)Cc5cccc(c5)OC)C)OC
Canonical_SMILES	COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)[C@H](CCC2)N(C(=O)Cc1cccc(c1)OC)C)c1cccc(c1)C(=O)N(C)C
InChI	1/C36H39N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-7,9,11-13,15-19,21-23,32,37H,8,10,14,20H2,1-5H3
InChI_3D	1S/C36H39N3O6S/c1-38(2)36(41)28-12-7-11-26(21-28)27-16-18-33(45-5)34(22-27)46(42,43)37-29-17-15-25-10-8-14-32(31(25)23-29)39(3)35(40)20-24-9-6-13-30(19-24)44-4/h6-7,9,11-13,15-19,21-23,32,37H,8,10,14,20H2,1-5H3/t32-/m0/s1
AuxInfo	1/0/N:31,32,33,34,35,2,1,28,7,27,3,5,9,29,6,4,8,10,14,36,11,12,13,20,18,15,16,17,21,22,19,30,23,24,26,25,37,38,39,41,40,42,43,44,45,46/E:(1,2)(42,43)/CRV:46.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;d2;d6;s2;d4;;;;;s3d11;s4d12s15;d5s11;s6;s13d18;s7d14;s8d13;d9s14;s10;s12d23;s17;;s18;s27;s28;s19s29;;;;;;s20s26;s21;s25s31s32;s26s30s33;d25;d26;;;s22s34;s23s35;s24s37d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;/rC:-6.7312,2.8574,0;5.4097,3.5549,0;-5.8651,2.3573,0;-4.9854,-.1389,0;-7.6003,2.3522,0;.8679,-.4978,0;4.4248,3.3818,0;;5.7513,4.5003,0;-4.1193,-.6389,0;-6.7284,.8522,0;-4.1221,1.3662,0;.8679,1.5135,0;4.1195,5.0899,0;-5.8593,1.3573,0;-4.9912,.8611,0;-7.6033,1.3471,0;1.7371,0,0;1.7358,1.0057,0;3.7779,4.1445,0;0,1.0057,0;5.1079,5.2726,0;-3.2502,-.1338,0;-3.2472,.8713,0;-9.1163,.4677,0;1.8097,3.7897,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-8.2459,-1.0298,0;-9.978,-1.0348,0;.4871,2.6713,0;6.4321,6.3891,0;-2.3843,-1.6339,0;2.7938,3.9671,0;-1.5181,1.8763,0;-9.1134,-.5323,0;1.4712,2.8487,0;-9.9838,.9652,0;1.1639,4.5533,0;-1.8801,.5092,0;-2.8851,2.2384,0;5.4477,6.2131,0;-2.3842,-.6339,0;-2.3826,1.3738,0;-6.7319,3.3574,0;5.7314,3.1722,0;-5.4329,2.6086,0;-5.4177,-.3902,0;-8.0333,2.6023,0;.8677,-.9978,0;4.2549,2.9116,0;-.4327,-.2506,0;6.2437,4.5868,0;-4.1186,-1.1389,0;-6.7255,.3522,0;-4.125,1.8662,0;.8679,2.0135,0;3.7961,5.4712,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;-7.9972,-.596,0;-8.4947,-1.4635,0;-7.8122,-1.2785,0;-9.7267,-1.4671,0;-10.2292,-.6025,0;-10.4103,-1.286,0;.5758,2.1792,0;.3984,3.1633,0;-.005,2.5826,0;6.5201,5.8969,0;6.3441,6.8812,0;6.9243,6.477,0;-2.8843,-1.6339,0;-1.8843,-1.6339,0;-2.3843,-2.1339,0;2.8825,3.475,0;2.7051,4.4591,0;-1.5195,2.3763,0;
Duplicates	CHEMBL5192814;CHEMBL5203887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192814.sdf