CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09279_t1 (8925)

Formula C₂₇H₃₀N₇OS

MW 500.64

InChIKey CKUCNXZCPVNWQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.63

logP 4.2212

PSA 124.68

MR 147.281

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.68881

PM7_Total_Energy_ev -5497.41239

PM7_Electronic_Energy_ev -54655.10256

PM7_Dipole_Debye 16.41306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.938

PM7_LUMO_Energy_ev 1.276

PM7_COSMO_Area_square_ang 490.5

PM7_COSMO_Volue_cubic_ang 622.16

PM7_Electron_Affinity_ev -1.276

PM7_Ionization_Energy_ev 5.938

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -2.331

PM7_Electronigativity_ev 2.331

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 0.75319670085944

OPENEYE_Name 2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-~{N},~{N}-dimethyl-thioacetamide

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c(=O)c(c(nc3CCCC)C)CC(=S)N(C)C)c4n[n-]nn4

Canonical_SMILES CCCCc1nc(C)c(c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CC(=S)N(C)C

InChI 1/C27H30N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3/q-1

InChI_3D 1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)

AuxInfo 1/0/N:20,19,21,22,26,27,1,2,3,4,25,7,8,5,6,24,23,15,12,9,10,11,14,17,18,13,16,31,28,32,29,30,34,33,35,36/E:(3,4)(12,13)(14,15)(29,30)(31,32)/CRV:31-1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;s11;;d14;s14;;;s15;;;;s12;s14s18;s17;s20;s25s26;d13;s28;s29;s15d17;s13d30;s16s17s23;s18s21s22;d16;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-.0047,8.7731,0;.8585,9.2781,0;-.0046,7.773,0;1.7305,8.7781,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;.8674,7.273,0;1.7394,7.773,0;.8674,3.5126,0;2.6069,7.2756,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.7307,-1.0024,0;.8674,-1.4976,0;5.2047,2.9951,0;-.8626,-2.5012,0;-2.5946,-2.5036,0;.8674,2.5126,0;-.8653,-.5012,0;2.6023,1.5026,0;4.3372,2.4976,0;3.4697,2.0001,0;2.7112,6.281,0;3.6914,6.0752,0;4.1921,6.9428,0;1.7348,0,0;3.5183,7.688,0;.8674,1.5126,0;-1.7293,-2.0024,0;-.8675,1.5026,0;-2.5974,-.5036,0;-.4384,9.0218,0;.8563,9.7781,0;-.4372,7.5224,0;2.162,9.0307,0;2.1675,5.2761,0;-.4328,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;5.4534,2.5613,0;4.9559,3.4288,0;5.6384,3.2438,0;-1.112,-2.9346,0;-.6132,-2.0678,0;-.4292,-2.7506,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-3.0273,-2.7542,0;1.3674,2.5126,0;.3674,2.5126,0;-.6147,-.9339,0;-1.1159,-.0685,0;2.3535,1.9363,0;2.851,1.0689,0;4.5859,2.0639,0;4.0885,2.9313,0;3.221,2.4338,0;3.7185,1.5664,0;

Duplicates DB09279_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09279_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09279_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09279_t1.sdf

Formula	C₂₇H₃₀N₇OS
MW	500.64
InChIKey	CKUCNXZCPVNWQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.63
logP	4.2212
PSA	124.68
MR	147.281
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.68881
PM7_Total_Energy_ev	-5497.41239
PM7_Electronic_Energy_ev	-54655.10256
PM7_Dipole_Debye	16.41306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.938
PM7_LUMO_Energy_ev	1.276
PM7_COSMO_Area_square_ang	490.5
PM7_COSMO_Volue_cubic_ang	622.16
PM7_Electron_Affinity_ev	-1.276
PM7_Ionization_Energy_ev	5.938
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-2.331
PM7_Electronigativity_ev	2.331
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	0.75319670085944
OPENEYE_Name	2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-~{N},~{N}-dimethyl-thioacetamide
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c(=O)c(c(nc3CCCC)C)CC(=S)N(C)C)c4n[n-]nn4
Canonical_SMILES	CCCCc1nc(C)c(c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CC(=S)N(C)C
InChI	1/C27H30N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3/q-1
InChI_3D	1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)
AuxInfo	1/0/N:20,19,21,22,26,27,1,2,3,4,25,7,8,5,6,24,23,15,12,9,10,11,14,17,18,13,16,31,28,32,29,30,34,33,35,36/E:(3,4)(12,13)(14,15)(29,30)(31,32)/CRV:31-1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;s11;;d14;s14;;;s15;;;;s12;s14s18;s17;s20;s25s26;d13;s28;s29;s15d17;s13d30;s16s17s23;s18s21s22;d16;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-.0047,8.7731,0;.8585,9.2781,0;-.0046,7.773,0;1.7305,8.7781,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;.8674,7.273,0;1.7394,7.773,0;.8674,3.5126,0;2.6069,7.2756,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.7307,-1.0024,0;.8674,-1.4976,0;5.2047,2.9951,0;-.8626,-2.5012,0;-2.5946,-2.5036,0;.8674,2.5126,0;-.8653,-.5012,0;2.6023,1.5026,0;4.3372,2.4976,0;3.4697,2.0001,0;2.7112,6.281,0;3.6914,6.0752,0;4.1921,6.9428,0;1.7348,0,0;3.5183,7.688,0;.8674,1.5126,0;-1.7293,-2.0024,0;-.8675,1.5026,0;-2.5974,-.5036,0;-.4384,9.0218,0;.8563,9.7781,0;-.4372,7.5224,0;2.162,9.0307,0;2.1675,5.2761,0;-.4328,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;5.4534,2.5613,0;4.9559,3.4288,0;5.6384,3.2438,0;-1.112,-2.9346,0;-.6132,-2.0678,0;-.4292,-2.7506,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-3.0273,-2.7542,0;1.3674,2.5126,0;.3674,2.5126,0;-.6147,-.9339,0;-1.1159,-.0685,0;2.3535,1.9363,0;2.851,1.0689,0;4.5859,2.0639,0;4.0885,2.9313,0;3.221,2.4338,0;3.7185,1.5664,0;
Duplicates	DB09279_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09279_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09279_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09279_t1.sdf