CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15791_p7 (12618)

Formula C₃₁H₃₀Cl₂N₆O₆S

MW 685.58

InChIKey USYYNLPEWBGIMJ-AKEVKKPTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 81

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 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.13

logP 4.05458

PSA 194.55

MR 175.06

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.61098

PM7_Total_Energy_ev -7809.22259

PM7_Electronic_Energy_ev -85550.20293

PM7_Dipole_Debye 16.17646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 552.37

PM7_COSMO_Volue_cubic_ang 765.91

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 3.1850184623863322

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

SMILES C(#N)c1cccc(c1)S(=O)(=O)N2CC(CC2C(=O)NC(C(=O)[O-])Cc3ccc(cc3)NC(=O)c4c(cncc4Cl)Cl)[NH2+]C5CCC5

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)[NH2+]C1CCC1

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/h36-38H

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)/p+1/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:m/E:m/CRV:46.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOO-SClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-3.4021,-11.9604,0;-5.5769,-10.4494,0;-4.985,-11.2555,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-5.17,-9.5303,0;-3.5835,-10.2326,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9904,-11.1518,0;;.866,-4.5104,0;.866,-2.5,0;-4.1712,-9.4172,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-.634,-7.3764,0;1.866,-6.5104,0;-5.0293,-3.4012,0;-4.2208,-3.9898,0;-5.6179,-4.2096,0;-2.2774,-6.3822,0;-3.8641,-6.7185,0;-2.384,-7.3764,0;-4.8094,-4.7982,0;-3.1926,-5.9754,0;.866,-5.5104,0;.866,-6.5104,0;-2.8137,-12.769,0;0,2.0104,0;-3.3617,-7.5884,0;.866,-1.5,0;-.134,-6.5104,0;-4.001,-5.3868,0;-.866,-1.5,0;-.134,-8.2425,0;2.366,-7.3764,0;-4.6809,-8.098,0;-2.852,-8.9076,0;2.366,-5.6444,0;-3.7664,-8.5028,0;-1.7328,-.0038,0;1.7328,-.0038,0;-6.074,-10.5035,0;-5.1874,-11.7127,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-5.4659,-9.1273,0;-3.0862,-10.1807,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4335,-3.1069,0;-4.735,-2.9969,0;-3.9265,-3.5855,0;-3.8166,-4.2841,0;-5.9122,-4.6138,0;-6.0221,-3.9153,0;-2.1228,-5.9067,0;-1.7885,-6.4867,0;-4.2688,-7.0122,0;-4.1983,-6.3465,0;-2.3307,-7.8736,0;-5.1037,-5.2024,0;-2.9425,-5.5424,0;1.366,-5.5104,0;.366,-5.5104,0;.866,-7.0104,0;1.299,-1.25,0;-.384,-6.0774,0;-3.7067,-4.9826,0;-4.2953,-5.791,0;

Duplicates DB15791_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p7.sdf

Formula	C₃₁H₃₀Cl₂N₆O₆S
MW	685.58
InChIKey	USYYNLPEWBGIMJ-AKEVKKPTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	81
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	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.13
logP	4.05458
PSA	194.55
MR	175.06
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.61098
PM7_Total_Energy_ev	-7809.22259
PM7_Electronic_Energy_ev	-85550.20293
PM7_Dipole_Debye	16.17646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	552.37
PM7_COSMO_Volue_cubic_ang	765.91
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	3.1850184623863322
OPENEYE_Name	(2~{S})-2-[[(1~{S},2~{S},4~{R})-1-(3-cyanophenyl)sulfonyl-4-(cyclobutylammonio)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILES	C(#N)c1cccc(c1)S(=O)(=O)N2CC(CC2C(=O)NC(C(=O)[O-])Cc3ccc(cc3)NC(=O)c4c(cncc4Cl)Cl)[NH2+]C5CCC5
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)[NH2+]C1CCC1
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/h36-38H
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)/p+1/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:m/E:m/CRV:46.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOO-SClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-3.4021,-11.9604,0;-5.5769,-10.4494,0;-4.985,-11.2555,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-5.17,-9.5303,0;-3.5835,-10.2326,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9904,-11.1518,0;;.866,-4.5104,0;.866,-2.5,0;-4.1712,-9.4172,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-.634,-7.3764,0;1.866,-6.5104,0;-5.0293,-3.4012,0;-4.2208,-3.9898,0;-5.6179,-4.2096,0;-2.2774,-6.3822,0;-3.8641,-6.7185,0;-2.384,-7.3764,0;-4.8094,-4.7982,0;-3.1926,-5.9754,0;.866,-5.5104,0;.866,-6.5104,0;-2.8137,-12.769,0;0,2.0104,0;-3.3617,-7.5884,0;.866,-1.5,0;-.134,-6.5104,0;-4.001,-5.3868,0;-.866,-1.5,0;-.134,-8.2425,0;2.366,-7.3764,0;-4.6809,-8.098,0;-2.852,-8.9076,0;2.366,-5.6444,0;-3.7664,-8.5028,0;-1.7328,-.0038,0;1.7328,-.0038,0;-6.074,-10.5035,0;-5.1874,-11.7127,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-5.4659,-9.1273,0;-3.0862,-10.1807,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4335,-3.1069,0;-4.735,-2.9969,0;-3.9265,-3.5855,0;-3.8166,-4.2841,0;-5.9122,-4.6138,0;-6.0221,-3.9153,0;-2.1228,-5.9067,0;-1.7885,-6.4867,0;-4.2688,-7.0122,0;-4.1983,-6.3465,0;-2.3307,-7.8736,0;-5.1037,-5.2024,0;-2.9425,-5.5424,0;1.366,-5.5104,0;.366,-5.5104,0;.866,-7.0104,0;1.299,-1.25,0;-.384,-6.0774,0;-3.7067,-4.9826,0;-4.2953,-5.791,0;
Duplicates	DB15791_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15791_p7.sdf