CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12380_p0 (10141)

Formula C₂₅H₃₄N₆O₃S

MW 498.64

InChIKey WZRFLSDVFPIXOV-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.6003

PSA 144.56

MR 140.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.8692

PM7_Total_Energy_ev -5709.44879

PM7_Electronic_Energy_ev -59924.52766

PM7_Dipole_Debye 5.65368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 445.18

PM7_COSMO_Volue_cubic_ang 616.66

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.170406701544594

OPENEYE_Name (2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]-~{N}-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)c2c(snn2)NC(=O)C3CCCN3C(=O)C(C4CCCCC4)NC(=O)C(C)NC

Canonical_SMILES CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1c1ccccc1)C1CCCCC1)C

InChI 1/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/f/h27-28H

InChI_3D 1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1

AuxInfo 1/1/N:22,23,1,12,2,3,13,14,15,4,5,17,18,16,19,25,6,21,20,7,24,11,9,8,10,31,30,29,26,27,28,34,32,33,35/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;;;;s12;s12;;s15;s13;s14;s15;s9s16;s17s18;;;s10s21;s11s22;s7;d26;s10s19s20;s8s9;s11s24;s23s25;d9;d10;d11;s8s27;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s29;s30;s31;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7078,0;-.1867,-1.7294,0;-.5888,-.8082,0;;-.3065,.9518,0;-1.466,2.2385,0;-4.1908,5.0191,0;-6.5033,4.3992,0;-4.965,8.9531,0;-5.6577,8.2319,0;-3.9926,8.7195,0;-4.3349,1.6921,0;-3.3391,1.799,0;-5.3751,7.2672,0;-3.7101,7.7548,0;-4.7411,2.6058,0;-3.1306,2.7786,0;-4.3999,7.0238,0;-7.8217,3.8876,0;-6.7193,1.7623,0;-5.1058,5.4224,0;-6.9067,3.4842,0;1.0015,0,0;1.3133,.9518,0;-4.0015,3.2793,0;-1.2577,1.2604,0;-5.5092,4.5074,0;-7.3101,2.5692,0;-.7231,2.9079,0;-3.3839,5.6098,0;-7.0941,5.2061,0;.5008,1.5426,0;-2.0671,-2.8373,0;-2.6781,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;-4.7646,9.4112,0;-5.3808,9.2308,0;-5.953,8.6353,0;-6.106,8.0106,0;-3.4957,8.775,0;-3.9615,9.2185,0;-4.2303,1.2032,0;-4.8103,1.5374,0;-2.8418,1.747,0;-3.3384,1.299,0;-5.8722,7.2131,0;-5.4092,6.7683,0;-3.4123,7.3531,0;-3.2624,7.9774,0;-5.1738,2.3551,0;-5.0365,3.0093,0;-2.9277,3.2356,0;-3.9833,6.7473,0;-8.0234,3.43,0;-7.62,4.3451,0;-8.2792,4.0893,0;-7.1227,1.4669,0;-6.3159,2.0577,0;-6.4239,1.3589,0;-5.5633,5.6241,0;-6.4492,3.2825,0;-1.6291,.9257,0;-5.2138,4.104,0;-7.8071,2.5151,0;

Duplicates DB12380_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p0.sdf

Formula	C₂₅H₃₄N₆O₃S
MW	498.64
InChIKey	WZRFLSDVFPIXOV-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.6003
PSA	144.56
MR	140.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.8692
PM7_Total_Energy_ev	-5709.44879
PM7_Electronic_Energy_ev	-59924.52766
PM7_Dipole_Debye	5.65368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	445.18
PM7_COSMO_Volue_cubic_ang	616.66
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.170406701544594
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]-~{N}-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)c2c(snn2)NC(=O)C3CCCN3C(=O)C(C4CCCCC4)NC(=O)C(C)NC
Canonical_SMILES	CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1c1ccccc1)C1CCCCC1)C
InChI	1/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/f/h27-28H
InChI_3D	1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
AuxInfo	1/1/N:22,23,1,12,2,3,13,14,15,4,5,17,18,16,19,25,6,21,20,7,24,11,9,8,10,31,30,29,26,27,28,34,32,33,35/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;;;;s12;s12;;s15;s13;s14;s15;s9s16;s17s18;;;s10s21;s11s22;s7;d26;s10s19s20;s8s9;s11s24;s23s25;d9;d10;d11;s8s27;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s29;s30;s31;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7078,0;-.1867,-1.7294,0;-.5888,-.8082,0;;-.3065,.9518,0;-1.466,2.2385,0;-4.1908,5.0191,0;-6.5033,4.3992,0;-4.965,8.9531,0;-5.6577,8.2319,0;-3.9926,8.7195,0;-4.3349,1.6921,0;-3.3391,1.799,0;-5.3751,7.2672,0;-3.7101,7.7548,0;-4.7411,2.6058,0;-3.1306,2.7786,0;-4.3999,7.0238,0;-7.8217,3.8876,0;-6.7193,1.7623,0;-5.1058,5.4224,0;-6.9067,3.4842,0;1.0015,0,0;1.3133,.9518,0;-4.0015,3.2793,0;-1.2577,1.2604,0;-5.5092,4.5074,0;-7.3101,2.5692,0;-.7231,2.9079,0;-3.3839,5.6098,0;-7.0941,5.2061,0;.5008,1.5426,0;-2.0671,-2.8373,0;-2.6781,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;-4.7646,9.4112,0;-5.3808,9.2308,0;-5.953,8.6353,0;-6.106,8.0106,0;-3.4957,8.775,0;-3.9615,9.2185,0;-4.2303,1.2032,0;-4.8103,1.5374,0;-2.8418,1.747,0;-3.3384,1.299,0;-5.8722,7.2131,0;-5.4092,6.7683,0;-3.4123,7.3531,0;-3.2624,7.9774,0;-5.1738,2.3551,0;-5.0365,3.0093,0;-2.9277,3.2356,0;-3.9833,6.7473,0;-8.0234,3.43,0;-7.62,4.3451,0;-8.2792,4.0893,0;-7.1227,1.4669,0;-6.3159,2.0577,0;-6.4239,1.3589,0;-5.5633,5.6241,0;-6.4492,3.2825,0;-1.6291,.9257,0;-5.2138,4.104,0;-7.8071,2.5151,0;
Duplicates	DB12380_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p0.sdf