CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16637_p7 (13063)

Formula C₂₈H₃₀N₅O₃S

MW 516.64

InChIKey HHCSNTXVZDWIGT-DVSMDIJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.78

logP 4.155

PSA 131

MR 156.161

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.76207

PM7_Total_Energy_ev -5829.74252

PM7_Electronic_Energy_ev -54683.5885

PM7_Dipole_Debye 11.82177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.603

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 515.79

PM7_COSMO_Volue_cubic_ang 609.06

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 10.603

PM7_Energy_Gap_ev 6.662

PM7_Global_Hardness_ev 3.331

PM7_Global_Softness_ev 0.30021014710297206

PM7_Chemical_Potential_ev -7.272

PM7_Electronigativity_ev 7.272

PM7_Back_Donation_Energy_ev -0.83275

PM7_Electrophilicity_ev 7.937854097868508

OPENEYE_Name ~{N}-[5-[[4-(2-hydroxyacetyl)piperazin-1-ium-1-yl]methyl]-2-[(~{E})-2-(1~{H}-indazol-3-yl)vinyl]phenyl]-3-methyl-thiophene-2-carboxamide

SMILES c1ccc2c(c1)c(n[nH]2)C=Cc3ccc(cc3NC(=O)c4c(ccs4)C)C[NH+]5CCN(CC5)C(=O)CO

Canonical_SMILES OCC(=O)N1CC[NH+](CC1)Cc1ccc(c(c1)NC(=O)c1sccc1C)/C=C/c1n[nH]c2c1cccc2

InChI 1/C28H29N5O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31)/p+1/fC28H30N5O3S/h29-30,32H/q+1

InChI_3D 1S/C28H29N5O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31)/p+1/b9-8+

AuxInfo 1/1/N:26,1,2,3,6,5,4,18,19,7,24,25,22,23,9,8,27,28,13,12,11,10,14,16,15,21,17,20,33,30,29,32,31,36,35,34,37/E:(11,12)(13,14)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;d3;s4;s5d8;s7;d6s10;s8d11;s10;d13;s11;s16w18;s17;;;;s22;s23;s13;s12;s21;d16;s14s29;s21s22s23;s24s25s27;s15s20;d20;d21;s28;s9s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s33;s36;s32;/rC:;0,1.0058,0;.868,-.4979,0;3.615,-3.1677,0;3.924,-4.1188,0;.868,1.5137,0;9.0011,-.551,0;5.5757,-3.5875,0;8.2592,.1194,0;1.736,-.0013,0;4.2899,-2.4227,0;4.9009,-4.3325,0;8.5898,-1.4641,0;1.736,1.0058,0;5.2737,-2.6288,0;2.6938,-.3126,0;7.5939,-1.3574,0;3.9809,-1.4716,0;3.0028,-1.2637,0;6.9225,-2.0985,0;4.5936,-9.7354,0;4.3613,-8.0204,0;5.9656,-8.6805,0;4.7438,-7.0909,0;6.3481,-7.751,0;9.087,-2.3317,0;5.2057,-5.2849,0;3.6025,-9.8683,0;3.2858,.5022,0;2.6938,1.3168,0;4.9741,-8.8106,0;5.739,-6.9517,0;5.945,-1.8877,0;7.2287,-3.0505,0;5.2043,-10.5273,0;2.6114,-10.0011,0;7.389,-.3739,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;3.1261,-3.063,0;3.5883,-4.4894,0;.868,2.0137,0;9.4905,-.4485,0;6.0642,-3.6944,0;8.3139,.6164,0;4.3155,-1.1001,0;2.6682,-1.6352,0;4.0251,-8.3905,0;3.9388,-7.7531,0;6.4539,-8.788,0;5.9441,-9.1801,0;4.2552,-6.9848,0;4.7625,-6.5913,0;6.6864,-7.3829,0;6.7699,-8.0195,0;8.6532,-2.5803,0;9.5208,-2.0831,0;9.3356,-2.7655,0;5.6819,-5.1325,0;4.7295,-5.4373,0;3.6689,-10.3638,0;3.5361,-9.3727,0;2.8483,1.7923,0;5.7919,-1.4117,0;2.4211,-10.4635,0;6.1825,-6.7206,0;

Duplicates DB16637_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16637_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16637_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16637_p7.sdf

Formula	C₂₈H₃₀N₅O₃S
MW	516.64
InChIKey	HHCSNTXVZDWIGT-DVSMDIJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.78
logP	4.155
PSA	131
MR	156.161
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.76207
PM7_Total_Energy_ev	-5829.74252
PM7_Electronic_Energy_ev	-54683.5885
PM7_Dipole_Debye	11.82177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.603
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	515.79
PM7_COSMO_Volue_cubic_ang	609.06
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	10.603
PM7_Energy_Gap_ev	6.662
PM7_Global_Hardness_ev	3.331
PM7_Global_Softness_ev	0.30021014710297206
PM7_Chemical_Potential_ev	-7.272
PM7_Electronigativity_ev	7.272
PM7_Back_Donation_Energy_ev	-0.83275
PM7_Electrophilicity_ev	7.937854097868508
OPENEYE_Name	~{N}-[5-[[4-(2-hydroxyacetyl)piperazin-1-ium-1-yl]methyl]-2-[(~{E})-2-(1~{H}-indazol-3-yl)vinyl]phenyl]-3-methyl-thiophene-2-carboxamide
SMILES	c1ccc2c(c1)c(n[nH]2)C=Cc3ccc(cc3NC(=O)c4c(ccs4)C)C[NH+]5CCN(CC5)C(=O)CO
Canonical_SMILES	OCC(=O)N1CC[NH+](CC1)Cc1ccc(c(c1)NC(=O)c1sccc1C)/C=C/c1n[nH]c2c1cccc2
InChI	1/C28H29N5O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31)/p+1/fC28H30N5O3S/h29-30,32H/q+1
InChI_3D	1S/C28H29N5O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31)/p+1/b9-8+
AuxInfo	1/1/N:26,1,2,3,6,5,4,18,19,7,24,25,22,23,9,8,27,28,13,12,11,10,14,16,15,21,17,20,33,30,29,32,31,36,35,34,37/E:(11,12)(13,14)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;d3;s4;s5d8;s7;d6s10;s8d11;s10;d13;s11;s16w18;s17;;;;s22;s23;s13;s12;s21;d16;s14s29;s21s22s23;s24s25s27;s15s20;d20;d21;s28;s9s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s33;s36;s32;/rC:;0,1.0058,0;.868,-.4979,0;3.615,-3.1677,0;3.924,-4.1188,0;.868,1.5137,0;9.0011,-.551,0;5.5757,-3.5875,0;8.2592,.1194,0;1.736,-.0013,0;4.2899,-2.4227,0;4.9009,-4.3325,0;8.5898,-1.4641,0;1.736,1.0058,0;5.2737,-2.6288,0;2.6938,-.3126,0;7.5939,-1.3574,0;3.9809,-1.4716,0;3.0028,-1.2637,0;6.9225,-2.0985,0;4.5936,-9.7354,0;4.3613,-8.0204,0;5.9656,-8.6805,0;4.7438,-7.0909,0;6.3481,-7.751,0;9.087,-2.3317,0;5.2057,-5.2849,0;3.6025,-9.8683,0;3.2858,.5022,0;2.6938,1.3168,0;4.9741,-8.8106,0;5.739,-6.9517,0;5.945,-1.8877,0;7.2287,-3.0505,0;5.2043,-10.5273,0;2.6114,-10.0011,0;7.389,-.3739,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;3.1261,-3.063,0;3.5883,-4.4894,0;.868,2.0137,0;9.4905,-.4485,0;6.0642,-3.6944,0;8.3139,.6164,0;4.3155,-1.1001,0;2.6682,-1.6352,0;4.0251,-8.3905,0;3.9388,-7.7531,0;6.4539,-8.788,0;5.9441,-9.1801,0;4.2552,-6.9848,0;4.7625,-6.5913,0;6.6864,-7.3829,0;6.7699,-8.0195,0;8.6532,-2.5803,0;9.5208,-2.0831,0;9.3356,-2.7655,0;5.6819,-5.1325,0;4.7295,-5.4373,0;3.6689,-10.3638,0;3.5361,-9.3727,0;2.8483,1.7923,0;5.7919,-1.4117,0;2.4211,-10.4635,0;6.1825,-6.7206,0;
Duplicates	DB16637_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16637_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16637_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16637_p7.sdf