CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12380_p7 (10142)

Formula C₂₅H₃₅N₆O₃S

MW 499.65

InChIKey WZRFLSDVFPIXOV-DEJLYYKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 2.1832

PSA 149.14

MR 141.607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.95636

PM7_Total_Energy_ev -5716.64824

PM7_Electronic_Energy_ev -56508.18191

PM7_Dipole_Debye 31.24809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.775

PM7_LUMO_Energy_ev -3.835

PM7_COSMO_Area_square_ang 497.37

PM7_COSMO_Volue_cubic_ang 618.9

PM7_Electron_Affinity_ev 3.835

PM7_Ionization_Energy_ev 10.775

PM7_Energy_Gap_ev 6.94

PM7_Global_Hardness_ev 3.47

PM7_Global_Softness_ev 0.2881844380403458

PM7_Chemical_Potential_ev -7.305

PM7_Electronigativity_ev 7.305

PM7_Back_Donation_Energy_ev -0.8675

PM7_Electrophilicity_ev 7.689196685878962

OPENEYE_Name [(1~{S})-2-[[(1~{S})-1-cyclohexyl-2-oxo-2-[(2~{S})-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)c2c(snn2)NC(=O)C3CCCN3C(=O)C(C4CCCCC4)NC(=O)C(C)[NH2+]C

Canonical_SMILES C[NH2+][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)/p+1/fC25H35N6O3S/h26-28H/q+1

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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.1096,4.2735,0;-4.8877,5.5629,0;.1149,5.7613,0;-.4404,4.9296,0;-.3224,6.6606,0;-4.3349,1.6921,0;-3.3391,1.799,0;-1.4433,4.998,0;-1.3252,6.729,0;-4.7411,2.6058,0;-3.1306,2.7786,0;-1.8908,5.8981,0;-6.2853,5.779,0;-3.8647,7.5513,0;-3.3028,4.8642,0;-5.4784,6.3697,0;1.0015,0,0;1.3133,.9518,0;-4.0015,3.2793,0;-1.2577,1.2604,0;-3.8935,5.6711,0;-4.6716,6.9605,0;-.7231,2.9079,0;-5.0247,4.6768,0;-5.2911,4.6479,0;.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;.5192,6.0554,0;.4755,5.4149,0;.0171,4.7279,0;-.5601,4.4441,0;-.375,7.1578,0;.1583,6.7983,0;-4.2303,1.2032,0;-4.8103,1.5374,0;-2.8418,1.747,0;-3.3384,1.299,0;-1.3892,4.501,0;-1.9232,4.8575,0;-1.7816,6.9334,0;-1.2042,7.2141,0;-5.1738,2.3551,0;-5.0365,3.0093,0;-2.9277,3.2356,0;-2.2504,6.2455,0;-5.9899,5.3756,0;-6.6887,5.4836,0;-6.5807,6.1824,0;-4.1601,7.9547,0;-3.5694,7.1478,0;-3.4613,7.8466,0;-3.0074,4.4608,0;-5.7738,6.7732,0;-1.6291,.9257,0;-3.6919,6.1286,0;-4.3762,6.5571,0;-4.967,7.3639,0;

Duplicates DB12380_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p7.sdf

Formula	C₂₅H₃₅N₆O₃S
MW	499.65
InChIKey	WZRFLSDVFPIXOV-DEJLYYKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	2.1832
PSA	149.14
MR	141.607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.95636
PM7_Total_Energy_ev	-5716.64824
PM7_Electronic_Energy_ev	-56508.18191
PM7_Dipole_Debye	31.24809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.775
PM7_LUMO_Energy_ev	-3.835
PM7_COSMO_Area_square_ang	497.37
PM7_COSMO_Volue_cubic_ang	618.9
PM7_Electron_Affinity_ev	3.835
PM7_Ionization_Energy_ev	10.775
PM7_Energy_Gap_ev	6.94
PM7_Global_Hardness_ev	3.47
PM7_Global_Softness_ev	0.2881844380403458
PM7_Chemical_Potential_ev	-7.305
PM7_Electronigativity_ev	7.305
PM7_Back_Donation_Energy_ev	-0.8675
PM7_Electrophilicity_ev	7.689196685878962
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-1-cyclohexyl-2-oxo-2-[(2~{S})-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)c2c(snn2)NC(=O)C3CCCN3C(=O)C(C4CCCCC4)NC(=O)C(C)[NH2+]C
Canonical_SMILES	C[NH2+][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)/p+1/fC25H35N6O3S/h26-28H/q+1
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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.1096,4.2735,0;-4.8877,5.5629,0;.1149,5.7613,0;-.4404,4.9296,0;-.3224,6.6606,0;-4.3349,1.6921,0;-3.3391,1.799,0;-1.4433,4.998,0;-1.3252,6.729,0;-4.7411,2.6058,0;-3.1306,2.7786,0;-1.8908,5.8981,0;-6.2853,5.779,0;-3.8647,7.5513,0;-3.3028,4.8642,0;-5.4784,6.3697,0;1.0015,0,0;1.3133,.9518,0;-4.0015,3.2793,0;-1.2577,1.2604,0;-3.8935,5.6711,0;-4.6716,6.9605,0;-.7231,2.9079,0;-5.0247,4.6768,0;-5.2911,4.6479,0;.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;.5192,6.0554,0;.4755,5.4149,0;.0171,4.7279,0;-.5601,4.4441,0;-.375,7.1578,0;.1583,6.7983,0;-4.2303,1.2032,0;-4.8103,1.5374,0;-2.8418,1.747,0;-3.3384,1.299,0;-1.3892,4.501,0;-1.9232,4.8575,0;-1.7816,6.9334,0;-1.2042,7.2141,0;-5.1738,2.3551,0;-5.0365,3.0093,0;-2.9277,3.2356,0;-2.2504,6.2455,0;-5.9899,5.3756,0;-6.6887,5.4836,0;-6.5807,6.1824,0;-4.1601,7.9547,0;-3.5694,7.1478,0;-3.4613,7.8466,0;-3.0074,4.4608,0;-5.7738,6.7732,0;-1.6291,.9257,0;-3.6919,6.1286,0;-4.3762,6.5571,0;-4.967,7.3639,0;
Duplicates	DB12380_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12380_p7.sdf