CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106426_s0_p0 (6771)

Formula C₂₅H₃₀N₇O₂S

MW 492.62

InChIKey NCFZNTWSVSJTRI-CFQUFFTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.86

logP 6.1472

PSA 158.38

MR 145.591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.37934

PM7_Total_Energy_ev -5538.76447

PM7_Electronic_Energy_ev -50622.22936

PM7_Dipole_Debye 22.96673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -5.349

PM7_COSMO_Area_square_ang 506.5

PM7_COSMO_Volue_cubic_ang 580.62

PM7_Electron_Affinity_ev 5.349

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 4.911

PM7_Global_Hardness_ev 2.4555

PM7_Global_Softness_ev 0.4072490327835471

PM7_Chemical_Potential_ev -7.8045

PM7_Electronigativity_ev 7.8045

PM7_Back_Donation_Energy_ev -0.613875

PM7_Electrophilicity_ev 12.402814141722663

OPENEYE_Name 1-[4-[[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine

SMILES c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C

InChI 1/C25H29N7O2S/c1-32-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)32)30-18-9-11-19(12-10-18)31-35(33,34)15-5-4-14-29-25(27)28/h2-3,6-13,16,31H,4-5,14-15H2,1H3,(H6,26,27,28,29,30)/p+1/fC25H30N7O2S/h27,29-30H,26,28H2/q+1

InChI_3D 1S/C25H29N7O2S/c1-32-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)32)30-18-9-11-19(12-10-18)31-35(33,34)15-5-4-14-29-25(27)28/h2-3,6-13,16,31H,4-5,14-15H2,1H3,(H6,26,27,28,29,30)/p+1

AuxInfo 1/6/N:21,1,2,22,23,3,5,6,7,8,9,10,4,24,25,11,18,16,17,12,13,14,15,19,20,28,26,29,32,30,31,27,33,34,35/E:(9,10)(11,12)(27,28)(33,34)/F:m/E:(9,10)(11,12)(33,34)/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s22;s22;s23;w20;s14d15s21;s18;s20;s16s19;s17;s20s24;;;s25s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s29;s29;s30;s31;s32;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;12.5681,1.0385,0;2.6029,-2.5046,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;11.7034,.5362,0;2.6038,-1.5046,0;6.0813,-1.5062,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;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;6.0808,-2.0062,0;6.5146,-1.2566,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;

Duplicates CHEMBL106426_s0_p0;CHEMBL3392245_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106426_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106426_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106426_s0_p0.sdf

Formula	C₂₅H₃₀N₇O₂S
MW	492.62
InChIKey	NCFZNTWSVSJTRI-CFQUFFTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.86
logP	6.1472
PSA	158.38
MR	145.591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.37934
PM7_Total_Energy_ev	-5538.76447
PM7_Electronic_Energy_ev	-50622.22936
PM7_Dipole_Debye	22.96673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-5.349
PM7_COSMO_Area_square_ang	506.5
PM7_COSMO_Volue_cubic_ang	580.62
PM7_Electron_Affinity_ev	5.349
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	4.911
PM7_Global_Hardness_ev	2.4555
PM7_Global_Softness_ev	0.4072490327835471
PM7_Chemical_Potential_ev	-7.8045
PM7_Electronigativity_ev	7.8045
PM7_Back_Donation_Energy_ev	-0.613875
PM7_Electrophilicity_ev	12.402814141722663
OPENEYE_Name	1-[4-[[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine
SMILES	c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C
InChI	1/C25H29N7O2S/c1-32-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)32)30-18-9-11-19(12-10-18)31-35(33,34)15-5-4-14-29-25(27)28/h2-3,6-13,16,31H,4-5,14-15H2,1H3,(H6,26,27,28,29,30)/p+1/fC25H30N7O2S/h27,29-30H,26,28H2/q+1
InChI_3D	1S/C25H29N7O2S/c1-32-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)32)30-18-9-11-19(12-10-18)31-35(33,34)15-5-4-14-29-25(27)28/h2-3,6-13,16,31H,4-5,14-15H2,1H3,(H6,26,27,28,29,30)/p+1
AuxInfo	1/6/N:21,1,2,22,23,3,5,6,7,8,9,10,4,24,25,11,18,16,17,12,13,14,15,19,20,28,26,29,32,30,31,27,33,34,35/E:(9,10)(11,12)(27,28)(33,34)/F:m/E:(9,10)(11,12)(33,34)/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s22;s22;s23;w20;s14d15s21;s18;s20;s16s19;s17;s20s24;;;s25s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s29;s29;s30;s31;s32;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;12.5681,1.0385,0;2.6029,-2.5046,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;11.7034,.5362,0;2.6038,-1.5046,0;6.0813,-1.5062,0;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;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;6.0808,-2.0062,0;6.5146,-1.2566,0;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;
Duplicates	CHEMBL106426_s0_p0;CHEMBL3392245_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106426_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106426_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106426_s0_p0.sdf