CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02295_p0 (2559)

Formula C₂₅H₃₄N₈O₄S

MW 542.66

InChIKey VDYCDKRATGWFDA-KHYXBLAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.66

logP 3.9437

PSA 170.63

MR 148.641

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.53043

PM7_Total_Energy_ev -6376.57445

PM7_Electronic_Energy_ev -58754.0715

PM7_Dipole_Debye 10.60619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 567.51

PM7_COSMO_Volue_cubic_ang 645.26

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.0521697306397306

OPENEYE_Name ~{N}-[3-(dimethylamino)propyl]-2-[[4-[(4-formamido-1-methyl-pyrrole-2-carbonyl)amino]-1-methyl-pyrrole-2-carbonyl]amino]-5-isopropyl-thiazole-4-carboxamide

SMILES c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)Nc3nc(c(s3)C(C)C)C(=O)NCCCN(C)C)C)NC=O

Canonical_SMILES O=CNc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(c(s1)C(C)C)C(=O)NCCCN(C)C

InChI 1/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)/f/h26-28,30H

InChI_3D 1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)

AuxInfo 1/1/N:16,17,20,21,18,19,22,23,24,1,2,3,4,12,25,5,6,8,9,7,10,14,15,13,11,32,29,30,26,31,33,27,28,34,36,37,35,38/E:(1,2)(3,4)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;s2d4;;d1;d2;d7;;;s7;s8;s9;;;;;;;;s22;s22;s10s16s17;s7d11;s3s8s18;s4s9s19;s5s12;s6s14;s11s15;s13s23;s20s21s24;d12;d13;d14;d15;s10s11;s1;s2;s3;s4;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;/rC:;-3.2605,1.8523,0;1.3133,.9518,0;-3.7611,.3096,0;1.0015,0,0;-2.9517,.8996,0;-5.5251,5.9262,0;-.3065,.9518,0;-4.2604,1.8505,0;-6.334,5.3383,0;-5.0262,4.383,0;1.1805,-1.7228,0;-5.5239,6.9262,0;-1.2577,1.2604,0;-4.8472,2.6602,0;-7.685,6.8341,0;-8.3086,4.9338,0;.4993,2.5426,0;-5.5253,.5936,0;-3.7858,11.9241,0;-5.5178,11.9262,0;-4.6548,9.4252,0;-4.656,8.4252,0;-4.6536,10.4252,0;-7.9968,5.884,0;-4.7164,5.3356,0;.5008,1.5426,0;-4.5736,.9004,0;1.5883,-.8097,0;-2.0006,.591,0;-4.4394,3.5733,0;-4.6572,7.4252,0;-4.6524,11.4252,0;.1858,-1.8261,0;-6.3893,7.4273,0;-1.466,2.2385,0;-5.8418,2.5569,0;-6.0306,4.3852,0;-.2944,-.4041,0;-2.9668,2.257,0;1.789,1.1056,0;-3.7608,-.1904,0;1.4739,-2.1276,0;-7.2099,6.6782,0;-8.1601,6.99,0;-7.5291,7.3092,0;-8.7837,5.0897,0;-7.8335,4.7779,0;-8.4645,4.4587,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-5.6787,1.0695,0;-5.3719,.1177,0;-6.0012,.4402,0;-3.5363,11.4908,0;-4.0353,12.3574,0;-3.3525,12.1736,0;-5.2673,12.3589,0;-5.7683,11.4935,0;-5.9505,12.1767,0;-4.1548,9.4246,0;-5.1548,9.4258,0;-5.156,8.4258,0;-4.156,8.4246,0;-4.1536,10.4246,0;-5.1536,10.4258,0;-8.4719,6.0398,0;2.0856,-.7581,0;-1.8964,.102,0;-3.942,3.625,0;-4.2245,7.1746,0;

Duplicates DB02295_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p0.sdf

Formula	C₂₅H₃₄N₈O₄S
MW	542.66
InChIKey	VDYCDKRATGWFDA-KHYXBLAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.66
logP	3.9437
PSA	170.63
MR	148.641
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.53043
PM7_Total_Energy_ev	-6376.57445
PM7_Electronic_Energy_ev	-58754.0715
PM7_Dipole_Debye	10.60619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	567.51
PM7_COSMO_Volue_cubic_ang	645.26
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.0521697306397306
OPENEYE_Name	~{N}-[3-(dimethylamino)propyl]-2-[[4-[(4-formamido-1-methyl-pyrrole-2-carbonyl)amino]-1-methyl-pyrrole-2-carbonyl]amino]-5-isopropyl-thiazole-4-carboxamide
SMILES	c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)Nc3nc(c(s3)C(C)C)C(=O)NCCCN(C)C)C)NC=O
Canonical_SMILES	O=CNc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(c(s1)C(C)C)C(=O)NCCCN(C)C
InChI	1/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)/f/h26-28,30H
InChI_3D	1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)
AuxInfo	1/1/N:16,17,20,21,18,19,22,23,24,1,2,3,4,12,25,5,6,8,9,7,10,14,15,13,11,32,29,30,26,31,33,27,28,34,36,37,35,38/E:(1,2)(3,4)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;s2d4;;d1;d2;d7;;;s7;s8;s9;;;;;;;;s22;s22;s10s16s17;s7d11;s3s8s18;s4s9s19;s5s12;s6s14;s11s15;s13s23;s20s21s24;d12;d13;d14;d15;s10s11;s1;s2;s3;s4;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;/rC:;-3.2605,1.8523,0;1.3133,.9518,0;-3.7611,.3096,0;1.0015,0,0;-2.9517,.8996,0;-5.5251,5.9262,0;-.3065,.9518,0;-4.2604,1.8505,0;-6.334,5.3383,0;-5.0262,4.383,0;1.1805,-1.7228,0;-5.5239,6.9262,0;-1.2577,1.2604,0;-4.8472,2.6602,0;-7.685,6.8341,0;-8.3086,4.9338,0;.4993,2.5426,0;-5.5253,.5936,0;-3.7858,11.9241,0;-5.5178,11.9262,0;-4.6548,9.4252,0;-4.656,8.4252,0;-4.6536,10.4252,0;-7.9968,5.884,0;-4.7164,5.3356,0;.5008,1.5426,0;-4.5736,.9004,0;1.5883,-.8097,0;-2.0006,.591,0;-4.4394,3.5733,0;-4.6572,7.4252,0;-4.6524,11.4252,0;.1858,-1.8261,0;-6.3893,7.4273,0;-1.466,2.2385,0;-5.8418,2.5569,0;-6.0306,4.3852,0;-.2944,-.4041,0;-2.9668,2.257,0;1.789,1.1056,0;-3.7608,-.1904,0;1.4739,-2.1276,0;-7.2099,6.6782,0;-8.1601,6.99,0;-7.5291,7.3092,0;-8.7837,5.0897,0;-7.8335,4.7779,0;-8.4645,4.4587,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-5.6787,1.0695,0;-5.3719,.1177,0;-6.0012,.4402,0;-3.5363,11.4908,0;-4.0353,12.3574,0;-3.3525,12.1736,0;-5.2673,12.3589,0;-5.7683,11.4935,0;-5.9505,12.1767,0;-4.1548,9.4246,0;-5.1548,9.4258,0;-5.156,8.4258,0;-4.156,8.4246,0;-4.1536,10.4246,0;-5.1536,10.4258,0;-8.4719,6.0398,0;2.0856,-.7581,0;-1.8964,.102,0;-3.942,3.625,0;-4.2245,7.1746,0;
Duplicates	DB02295_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02295_p0.sdf