CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106399_s0_p0_t0 (6736)

Formula C₂₄H₂₅N₇O₄S

MW 507.57

InChIKey VVBFRNRWNIHTMB-PDKSVJLGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.46

logP 6.8771

PSA 191.03

MR 142.632

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.27493

PM7_Total_Energy_ev -5941.69416

PM7_Electronic_Energy_ev -51659.12651

PM7_Dipole_Debye 8.42488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -2.482

PM7_COSMO_Area_square_ang 502.19

PM7_COSMO_Volue_cubic_ang 571.9

PM7_Electron_Affinity_ev 2.482

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 6.308

PM7_Global_Hardness_ev 3.154

PM7_Global_Softness_ev 0.31705770450221943

PM7_Chemical_Potential_ev -5.636

PM7_Electronigativity_ev 5.636

PM7_Back_Donation_Energy_ev -0.7885

PM7_Electrophilicity_ev 5.035589093214965

OPENEYE_Name 1-[4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C24H25N7O4S/c25-24(26)27-13-3-4-14-36(34,35)30-17-9-7-16(8-10-17)28-23-19-5-1-2-6-21(19)29-22-15-18(31(32)33)11-12-20(22)23/h1-2,5-12,15,30H,3-4,13-14H2,(H,28,29)(H4,25,26,27)/f/h25,27-28H,26H2

InChI_3D 1S/C24H26N7O4S/c25-24(26)27-13-3-4-14-36(34,35)30-17-9-7-16(8-10-17)28-23-19-5-1-2-6-21(19)29-22-15-18(31(32)33)11-12-20(22)23/h1-2,5-12,15,30H,3-4,13-14H2,(H,28,29)(H,32,33)(H4,25,26,27)

AuxInfo 1/1/N:1,2,21,22,3,5,6,7,8,9,10,4,23,24,11,16,17,19,12,13,14,15,18,20,26,27,30,28,25,29,31,32,33,34,35,36/E:(7,8)(9,10)(25,26)(32,33)(34,35)/F:m/E:(7,8)(9,10)(32,33)(34,35)/CRV:31.5,36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s21;s22;s14d15;w20;s20;s16s18;s17;s20s23;s19;s31;d31;;;s24s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;12.5681,1.0385,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;11.7034,.5362,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;11.2697,.7851,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;

Duplicates CHEMBL106399_s0_p0_t0;CHEMBL3273964_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t0.sdf

Formula	C₂₄H₂₅N₇O₄S
MW	507.57
InChIKey	VVBFRNRWNIHTMB-PDKSVJLGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.46
logP	6.8771
PSA	191.03
MR	142.632
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.27493
PM7_Total_Energy_ev	-5941.69416
PM7_Electronic_Energy_ev	-51659.12651
PM7_Dipole_Debye	8.42488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-2.482
PM7_COSMO_Area_square_ang	502.19
PM7_COSMO_Volue_cubic_ang	571.9
PM7_Electron_Affinity_ev	2.482
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	6.308
PM7_Global_Hardness_ev	3.154
PM7_Global_Softness_ev	0.31705770450221943
PM7_Chemical_Potential_ev	-5.636
PM7_Electronigativity_ev	5.636
PM7_Back_Donation_Energy_ev	-0.7885
PM7_Electrophilicity_ev	5.035589093214965
OPENEYE_Name	1-[4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C24H25N7O4S/c25-24(26)27-13-3-4-14-36(34,35)30-17-9-7-16(8-10-17)28-23-19-5-1-2-6-21(19)29-22-15-18(31(32)33)11-12-20(22)23/h1-2,5-12,15,30H,3-4,13-14H2,(H,28,29)(H4,25,26,27)/f/h25,27-28H,26H2
InChI_3D	1S/C24H26N7O4S/c25-24(26)27-13-3-4-14-36(34,35)30-17-9-7-16(8-10-17)28-23-19-5-1-2-6-21(19)29-22-15-18(31(32)33)11-12-20(22)23/h1-2,5-12,15,30H,3-4,13-14H2,(H,28,29)(H,32,33)(H4,25,26,27)
AuxInfo	1/1/N:1,2,21,22,3,5,6,7,8,9,10,4,23,24,11,16,17,19,12,13,14,15,18,20,26,27,30,28,25,29,31,32,33,34,35,36/E:(7,8)(9,10)(25,26)(32,33)(34,35)/F:m/E:(7,8)(9,10)(32,33)(34,35)/CRV:31.5,36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s21;s22;s14d15;w20;s20;s16s18;s17;s20s23;s19;s31;d31;;;s24s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s27;s28;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;12.5681,1.0385,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;11.7034,.5362,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;11.2697,.7851,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;
Duplicates	CHEMBL106399_s0_p0_t0;CHEMBL3273964_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t0.sdf