CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106399_s0_p0_t1 (6737)

Formula C₂₄H₂₆N₇O₄S

MW 508.57

InChIKey VVBFRNRWNIHTMB-HUTIKPCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.07

logP 7.1999

PSA 189.36

MR 145.175

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.95281

PM7_Total_Energy_ev -5949.98646

PM7_Electronic_Energy_ev -56455.57437

PM7_Dipole_Debye 15.02829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.56

PM7_LUMO_Energy_ev -4.349

PM7_COSMO_Area_square_ang 460.14

PM7_COSMO_Volue_cubic_ang 587.29

PM7_Electron_Affinity_ev 4.349

PM7_Ionization_Energy_ev 10.56

PM7_Energy_Gap_ev 6.211

PM7_Global_Hardness_ev 3.1055

PM7_Global_Softness_ev 0.32200933827080985

PM7_Chemical_Potential_ev -7.4545

PM7_Electronigativity_ev 7.4545

PM7_Back_Donation_Energy_ev -0.776375

PM7_Electrophilicity_ev 8.946960272097892

OPENEYE_Name [amino-[4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]butylamino]methylene]ammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC24H26N7O4S/h27-28H,25-26H2/q+1

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/h1-2,5-12,15,27,30H,3-4,13-14,25-26H2,(H,28,29)

AuxInfo 1/1/N:1,2,21,22,3,5,7,8,9,10,6,4,23,24,11,16,17,18,12,13,14,15,19,20,26,31,29,27,25,28,30,32,33,34,35,36/E:(7,8)(9,10)(25,26)(32,33)(34,35)/F:m/E:m/CRV:31.5,36.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s22;s14d15;s20;s16s19;s17;s20s23;s18;d20;d30;d30;;;s24s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s29;s31;s31;/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;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;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;6.0813,-1.5062,0;11.7034,.5362,0;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;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;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;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;11.2697,.7851,0;11.7048,.0362,0;

Duplicates CHEMBL106399_s0_p0_t1;CHEMBL106399_s0_p7_t0;CHEMBL106399_s0_p7_t1;CHEMBL3273964_m2_s0_p0_t1;CHEMBL3273964_m2_s0_p7_t0;CHEMBL3273964_m2_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t1.sdf

Formula	C₂₄H₂₆N₇O₄S
MW	508.57
InChIKey	VVBFRNRWNIHTMB-HUTIKPCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.07
logP	7.1999
PSA	189.36
MR	145.175
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.95281
PM7_Total_Energy_ev	-5949.98646
PM7_Electronic_Energy_ev	-56455.57437
PM7_Dipole_Debye	15.02829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.56
PM7_LUMO_Energy_ev	-4.349
PM7_COSMO_Area_square_ang	460.14
PM7_COSMO_Volue_cubic_ang	587.29
PM7_Electron_Affinity_ev	4.349
PM7_Ionization_Energy_ev	10.56
PM7_Energy_Gap_ev	6.211
PM7_Global_Hardness_ev	3.1055
PM7_Global_Softness_ev	0.32200933827080985
PM7_Chemical_Potential_ev	-7.4545
PM7_Electronigativity_ev	7.4545
PM7_Back_Donation_Energy_ev	-0.776375
PM7_Electrophilicity_ev	8.946960272097892
OPENEYE_Name	[amino-[4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]butylamino]methylene]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC24H26N7O4S/h27-28H,25-26H2/q+1
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/h1-2,5-12,15,27,30H,3-4,13-14,25-26H2,(H,28,29)
AuxInfo	1/1/N:1,2,21,22,3,5,7,8,9,10,6,4,23,24,11,16,17,18,12,13,14,15,19,20,26,31,29,27,25,28,30,32,33,34,35,36/E:(7,8)(9,10)(25,26)(32,33)(34,35)/F:m/E:m/CRV:31.5,36.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s22;s14d15;s20;s16s19;s17;s20s23;s18;d20;d30;d30;;;s24s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s29;s31;s31;/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;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;13.4355,.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;12.5654,2.0385,0;6.0813,-1.5062,0;11.7034,.5362,0;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;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;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;13.4368,.0409,0;13.8678,.792,0;2.1628,2.5055,0;7.36,5.5246,0;12.9978,2.2897,0;11.2697,.7851,0;11.7048,.0362,0;
Duplicates	CHEMBL106399_s0_p0_t1;CHEMBL106399_s0_p7_t0;CHEMBL106399_s0_p7_t1;CHEMBL3273964_m2_s0_p0_t1;CHEMBL3273964_m2_s0_p7_t0;CHEMBL3273964_m2_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106399_s0_p0_t1.sdf