CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15791_p0 (12617)

Formula C₃₁H₃₀Cl₂N₆O₆S

MW 685.58

InChIKey USYYNLPEWBGIMJ-DBPUDXSYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.42

logP 5.47168

PSA 189.97

MR 173.802

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.06839

PM7_Total_Energy_ev -7810.88923

PM7_Electronic_Energy_ev -84558.47145

PM7_Dipole_Debye 6.45586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 561.36

PM7_COSMO_Volue_cubic_ang 768.01

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 3.6505431445209107

OPENEYE_Name (2~{S})-2-[[(1~{R},2~{S},4~{R})-1-(3-cyanophenyl)sulfonyl-4-(cyclobutylamino)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

SMILES C(#N)c1cccc(c1)S(=O)(=O)N2CC(CC2C(=O)NC(C(=O)O)Cc3ccc(cc3)NC(=O)c4c(cncc4Cl)Cl)NC5CCC5

Canonical_SMILES N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H](C[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)NC1CCC1

InChI 1/C31H30Cl2N6O6S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43)/f/h37-38,42H

InChI_3D 1S/C31H30Cl2N6O6S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43)/t22-,26+,27+/m1/s1

AuxInfo 1/1/N:2,22,3,23,24,8,4,5,6,7,9,30,25,1,10,11,26,14,12,28,15,29,16,17,18,31,27,13,20,19,21,45,46,32,33,37,35,36,34,39,38,40,43,41,42,44/E:(4,5)(7,8)(9,10)(15,16)(24,25)(32,33)(42,43)(44,45)/F:2,22,3,23,24,8,4,5,6,7,9,30,25,1,10,11,26,14,12,28,15,29,16,17,18,31,27,13,20,19,21,45,46,32,33,37,35,36,34,39,38,43,40,41,42,44/E:(4,5)(7,8)(9,10)(15,16)(24,25)(32,33)(44,45)/CRV:46.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;;;s1s3d9;;s4d5;s6d7;d8s9;d10s13;s11d13;s13;;;;s22;s22;;;s20s25;s23s24;s25s26;s14;s21s30;t1;s10d11;s26s27;s15s19;s20s31;s28s29;d19;d20;d21;;;s21;s16s34d41d42;s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s31;s35;s36;s37;s43;/rC:5.1341,-11.9604,0;7.3089,-10.4494,0;6.7171,-11.2555,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;6.902,-9.5303,0;5.3155,-10.2326,0;-.8675,1.5027,0;.8675,1.5027,0;5.7224,-11.1518,0;;.866,-4.5104,0;.866,-2.5,0;5.9033,-9.4172,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;2.366,-7.3764,0;-.134,-6.5104,0;7.1227,-2.851,0;7.2283,-3.8454,0;6.1283,-2.9565,0;4.0095,-6.3822,0;5.5962,-6.7185,0;4.116,-7.3764,0;6.2339,-3.9509,0;4.9247,-5.9754,0;.866,-5.5104,0;.866,-6.5104,0;4.5458,-12.769,0;0,2.0104,0;5.0937,-7.5884,0;.866,-1.5,0;1.866,-6.5104,0;6.3394,-4.9453,0;-.866,-1.5,0;1.866,-8.2425,0;-.634,-7.3764,0;6.4129,-8.098,0;4.5841,-8.9076,0;-.634,-5.6444,0;5.4985,-8.5028,0;-1.7328,-.0038,0;1.7328,-.0038,0;7.806,-10.5035,0;6.9195,-11.7127,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;7.198,-9.1273,0;4.8182,-10.1807,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.07,-2.3538,0;7.62,-2.7982,0;7.7255,-3.7926,0;7.281,-4.3426,0;5.6311,-3.0093,0;6.0756,-2.4593,0;3.8549,-5.9067,0;3.5205,-6.4867,0;6.0008,-7.0122,0;5.9303,-6.3465,0;4.0628,-7.8736,0;5.7367,-4.0037,0;4.6746,-5.5424,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-7.0104,0;1.299,-1.25,0;2.116,-6.0774,0;6.7964,-5.1482,0;-1.134,-5.6444,0;

Duplicates DB15791_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p0.sdf

Formula	C₃₁H₃₀Cl₂N₆O₆S
MW	685.58
InChIKey	USYYNLPEWBGIMJ-DBPUDXSYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.42
logP	5.47168
PSA	189.97
MR	173.802
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.06839
PM7_Total_Energy_ev	-7810.88923
PM7_Electronic_Energy_ev	-84558.47145
PM7_Dipole_Debye	6.45586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	561.36
PM7_COSMO_Volue_cubic_ang	768.01
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	3.6505431445209107
OPENEYE_Name	(2~{S})-2-[[(1~{R},2~{S},4~{R})-1-(3-cyanophenyl)sulfonyl-4-(cyclobutylamino)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILES	C(#N)c1cccc(c1)S(=O)(=O)N2CC(CC2C(=O)NC(C(=O)O)Cc3ccc(cc3)NC(=O)c4c(cncc4Cl)Cl)NC5CCC5
Canonical_SMILES	N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H](C[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl)NC1CCC1
InChI	1/C31H30Cl2N6O6S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43)/f/h37-38,42H
InChI_3D	1S/C31H30Cl2N6O6S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43)/t22-,26+,27+/m1/s1
AuxInfo	1/1/N:2,22,3,23,24,8,4,5,6,7,9,30,25,1,10,11,26,14,12,28,15,29,16,17,18,31,27,13,20,19,21,45,46,32,33,37,35,36,34,39,38,40,43,41,42,44/E:(4,5)(7,8)(9,10)(15,16)(24,25)(32,33)(42,43)(44,45)/F:2,22,3,23,24,8,4,5,6,7,9,30,25,1,10,11,26,14,12,28,15,29,16,17,18,31,27,13,20,19,21,45,46,32,33,37,35,36,34,39,38,43,40,41,42,44/E:(4,5)(7,8)(9,10)(15,16)(24,25)(32,33)(44,45)/CRV:46.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;;;s1s3d9;;s4d5;s6d7;d8s9;d10s13;s11d13;s13;;;;s22;s22;;;s20s25;s23s24;s25s26;s14;s21s30;t1;s10d11;s26s27;s15s19;s20s31;s28s29;d19;d20;d21;;;s21;s16s34d41d42;s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s31;s35;s36;s37;s43;/rC:5.1341,-11.9604,0;7.3089,-10.4494,0;6.7171,-11.2555,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;6.902,-9.5303,0;5.3155,-10.2326,0;-.8675,1.5027,0;.8675,1.5027,0;5.7224,-11.1518,0;;.866,-4.5104,0;.866,-2.5,0;5.9033,-9.4172,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;2.366,-7.3764,0;-.134,-6.5104,0;7.1227,-2.851,0;7.2283,-3.8454,0;6.1283,-2.9565,0;4.0095,-6.3822,0;5.5962,-6.7185,0;4.116,-7.3764,0;6.2339,-3.9509,0;4.9247,-5.9754,0;.866,-5.5104,0;.866,-6.5104,0;4.5458,-12.769,0;0,2.0104,0;5.0937,-7.5884,0;.866,-1.5,0;1.866,-6.5104,0;6.3394,-4.9453,0;-.866,-1.5,0;1.866,-8.2425,0;-.634,-7.3764,0;6.4129,-8.098,0;4.5841,-8.9076,0;-.634,-5.6444,0;5.4985,-8.5028,0;-1.7328,-.0038,0;1.7328,-.0038,0;7.806,-10.5035,0;6.9195,-11.7127,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;7.198,-9.1273,0;4.8182,-10.1807,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.07,-2.3538,0;7.62,-2.7982,0;7.7255,-3.7926,0;7.281,-4.3426,0;5.6311,-3.0093,0;6.0756,-2.4593,0;3.8549,-5.9067,0;3.5205,-6.4867,0;6.0008,-7.0122,0;5.9303,-6.3465,0;4.0628,-7.8736,0;5.7367,-4.0037,0;4.6746,-5.5424,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-7.0104,0;1.299,-1.25,0;2.116,-6.0774,0;6.7964,-5.1482,0;-1.134,-5.6444,0;
Duplicates	DB15791_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p0.sdf