CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01251 (1475)

Formula C₂₇H₃₃N₃O₆S

MW 527.63

InChIKey LLJFMFZYVVLQKT-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 5.319

PSA 130.26

MR 142.604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.70016

PM7_Total_Energy_ev -6270.46008

PM7_Electronic_Energy_ev -63913.26528

PM7_Dipole_Debye 8.88099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 460.26

PM7_COSMO_Volue_cubic_ang 641.84

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -5.247

PM7_Electronigativity_ev 5.247

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 3.238180310515173

OPENEYE_Name 1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-2-isoquinolyl)ethyl]phenyl]sulfonyl-urea

SMILES c1cc(cc2c1C(C(=O)N(C2=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)(C)C)OC

Canonical_SMILES COc1ccc2c(c1)C(=O)N(C(=O)C2(C)C)CCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1

InChI 1/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)/f/h28-29H

InChI_3D 1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)

AuxInfo 1/1/N:23,24,25,16,17,18,19,20,2,3,4,5,6,1,26,27,7,10,21,11,12,8,9,13,14,15,22,29,30,28,31,32,33,34,35,36,37/E:(1,2)(5,6)(7,8)(9,10)(12,13)(34,35)/F:m/E:m/CRV:37.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s4d7;s5d6;s8;;;;s16;s16;s17;s18;s19s20;s9s14;s22;s22;;s10;s26;s13s14s27;s15s21;s15;d13;d14;d15;;;s11s25;s12s30d34d35;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s30;/rC:.8707,-.4993,0;6.0933,3.4875,0;6.9527,1.9804,0;;6.9665,3.9855,0;7.8259,2.4783,0;.8707,1.5185,0;1.7414,1.0089,0;1.7371,0,0;6.0908,2.4875,0;0,1.0089,0;7.8372,3.4834,0;2.6125,1.5125,0;3.4805,-.0073,0;9.5799,5.4741,0;11.7614,9.2501,0;12.0993,8.3089,0;10.7784,9.4338,0;11.4476,7.5436,0;10.1267,8.6685,0;10.4579,7.7195,0;2.6039,-.5053,0;3.2421,-1.2752,0;1.4722,-1.8401,0;-.8705,2.5063,0;5.2222,1.9921,0;4.3535,1.4968,0;3.4848,1.0014,0;10.4486,5.9695,0;9.5746,4.4742,0;2.6154,2.5125,0;4.3437,-.5122,0;8.7166,5.9788,0;8.2105,4.8475,0;9.2013,3.1101,0;-.8675,1.5063,0;8.7059,3.9788,0;.8712,-.9993,0;5.6612,3.7392,0;6.9494,1.4804,0;-.4326,-.2506,0;6.9677,4.4855,0;8.2569,2.2248,0;.8707,2.0185,0;11.7656,9.7501,0;12.2544,9.3338,0;12.5337,8.5565,0;12.4183,7.9238,0;10.3475,9.6873,0;10.9537,9.902,0;11.8792,7.2913,0;11.275,7.0743,0;9.6909,8.4234,0;9.8088,9.0545,0;9.9648,7.6372,0;3.627,-.9561,0;2.8571,-1.5943,0;3.5611,-1.6602,0;1.8536,-2.1635,0;1.0908,-1.5168,0;1.1488,-2.2215,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;5.4698,1.5578,0;4.9745,2.4265,0;4.6012,1.0624,0;4.1058,1.9311,0;10.8803,5.7172,0;10.0063,4.2219,0;

Duplicates DB01251

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01251.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01251.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01251.sdf

Formula	C₂₇H₃₃N₃O₆S
MW	527.63
InChIKey	LLJFMFZYVVLQKT-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	5.319
PSA	130.26
MR	142.604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.70016
PM7_Total_Energy_ev	-6270.46008
PM7_Electronic_Energy_ev	-63913.26528
PM7_Dipole_Debye	8.88099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	460.26
PM7_COSMO_Volue_cubic_ang	641.84
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-5.247
PM7_Electronigativity_ev	5.247
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	3.238180310515173
OPENEYE_Name	1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-2-isoquinolyl)ethyl]phenyl]sulfonyl-urea
SMILES	c1cc(cc2c1C(C(=O)N(C2=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)C(=O)N(C(=O)C2(C)C)CCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
InChI	1/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)/f/h28-29H
InChI_3D	1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
AuxInfo	1/1/N:23,24,25,16,17,18,19,20,2,3,4,5,6,1,26,27,7,10,21,11,12,8,9,13,14,15,22,29,30,28,31,32,33,34,35,36,37/E:(1,2)(5,6)(7,8)(9,10)(12,13)(34,35)/F:m/E:m/CRV:37.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1d8;s2d3;s4d7;s5d6;s8;;;;s16;s16;s17;s18;s19s20;s9s14;s22;s22;;s10;s26;s13s14s27;s15s21;s15;d13;d14;d15;;;s11s25;s12s30d34d35;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s30;/rC:.8707,-.4993,0;6.0933,3.4875,0;6.9527,1.9804,0;;6.9665,3.9855,0;7.8259,2.4783,0;.8707,1.5185,0;1.7414,1.0089,0;1.7371,0,0;6.0908,2.4875,0;0,1.0089,0;7.8372,3.4834,0;2.6125,1.5125,0;3.4805,-.0073,0;9.5799,5.4741,0;11.7614,9.2501,0;12.0993,8.3089,0;10.7784,9.4338,0;11.4476,7.5436,0;10.1267,8.6685,0;10.4579,7.7195,0;2.6039,-.5053,0;3.2421,-1.2752,0;1.4722,-1.8401,0;-.8705,2.5063,0;5.2222,1.9921,0;4.3535,1.4968,0;3.4848,1.0014,0;10.4486,5.9695,0;9.5746,4.4742,0;2.6154,2.5125,0;4.3437,-.5122,0;8.7166,5.9788,0;8.2105,4.8475,0;9.2013,3.1101,0;-.8675,1.5063,0;8.7059,3.9788,0;.8712,-.9993,0;5.6612,3.7392,0;6.9494,1.4804,0;-.4326,-.2506,0;6.9677,4.4855,0;8.2569,2.2248,0;.8707,2.0185,0;11.7656,9.7501,0;12.2544,9.3338,0;12.5337,8.5565,0;12.4183,7.9238,0;10.3475,9.6873,0;10.9537,9.902,0;11.8792,7.2913,0;11.275,7.0743,0;9.6909,8.4234,0;9.8088,9.0545,0;9.9648,7.6372,0;3.627,-.9561,0;2.8571,-1.5943,0;3.5611,-1.6602,0;1.8536,-2.1635,0;1.0908,-1.5168,0;1.1488,-2.2215,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;5.4698,1.5578,0;4.9745,2.4265,0;4.6012,1.0624,0;4.1058,1.9311,0;10.8803,5.7172,0;10.0063,4.2219,0;
Duplicates	DB01251
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01251.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01251.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01251.sdf