CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194498_s0_p7_t0 (2537110)

Formula C₂₄H₃₄N₁₀O₂

MW 494.6

InChIKey SIHGVQVZNJEUMV-OSCZNADKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.32

logP 5.1946

PSA 211.06

MR 145.664

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.65281

PM7_Total_Energy_ev -5845.6257

PM7_Electronic_Energy_ev -49031.04295

PM7_Dipole_Debye 14.59229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.422

PM7_LUMO_Energy_ev -5.029

PM7_COSMO_Area_square_ang 554.26

PM7_COSMO_Volue_cubic_ang 605.02

PM7_Electron_Affinity_ev 5.029

PM7_Ionization_Energy_ev 12.422

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -8.7255

PM7_Electronigativity_ev 8.7255

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 10.298167218990937

OPENEYE_Name [amino-[(2~{E})-2-[1-[4-[[6-[4-[(~{E})-~{N}-[[amino(azaniumylidene)methyl]amino]-~{C}-methyl-carbonimidoyl]anilino]-6-oxo-hexanoyl]amino]phenyl]ethylidene]hydrazino]methylene]ammonium

SMILES c1cc(ccc1C(=NNC(=[NH2+])N)C)NC(=O)CCCCC(=O)Nc2ccc(cc2)C(=NNC(=[NH2+])N)C

Canonical_SMILES O=C(Nc1ccc(cc1)/C(=N/NC(=[NH2])N)/C)CCCCC(=O)Nc1ccc(cc1)/C(=N/NC(=[NH2])N)/C

InChI 1/C24H32N10O2/c1-15(31-33-23(25)26)17-7-11-19(12-8-17)29-21(35)5-3-4-6-22(36)30-20-13-9-18(10-14-20)16(2)32-34-24(27)28/h7-14H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H4,25,26,33)(H4,27,28,34)/p+2/fC24H34N10O2/h29-30,33-34H,25-28H2/q+2

InChI_3D 1S/C24H34N10O2/c1-15(31-33-23(25)26)17-7-11-19(12-8-17)29-21(35)5-3-4-6-22(36)30-20-13-9-18(10-14-20)16(2)32-34-24(27)28/h7-14,33-34H,3-6,25-28H2,1-2H3,(H,29,35)(H,30,36)/b31-15+,32-16+

AuxInfo 1/1/N:19,20,23,24,21,22,1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18,25,29,26,30,31,32,27,28,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s13;s14;s15;s16;s21;s22s23;d17;d18;w13;w14;s17;s18;s11s15;s12s16;s17s27;s18s28;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s30;s30;s31;s32;s33;s34;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,11.5233,0;.8675,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.5181,0;.8675,10.5181,0;;0,12.0208,0;0,2.0104,0;0,10.0104,0;0,-1,0;0,13.0208,0;-.866,3.5104,0;-.866,8.5104,0;1.7321,-3,0;-1.7321,15.0208,0;-.866,-1.5,0;.866,13.5208,0;-.866,4.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,6.5104,0;2.5981,-2.5,0;-2.5981,14.5208,0;.866,-1.5,0;-.866,13.5208,0;1.7321,-4,0;-1.7321,16.0208,0;0,3.0104,0;0,9.0104,0;.866,-2.5,0;-.866,14.5208,0;-1.7321,3.0104,0;-1.7321,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,11.7739,0;1.3001,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3013,10.2694,0;1.3012,10.2694,0;-1.116,-1.067,0;-1.299,-1.75,0;-.616,-1.933,0;1.116,13.0878,0;.616,13.9538,0;1.299,13.7708,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;2.5981,-2,0;-2.5981,14.0208,0;2.1651,-4.25,0;1.299,-4.25,0;-2.1651,16.2708,0;-1.299,16.2708,0;.433,3.2604,0;.433,8.7604,0;.433,-2.75,0;-.433,14.7708,0;3.0311,-2.75,0;-3.0311,14.7708,0;

Duplicates CHEMBL5194498_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p7_t0.sdf

Formula	C₂₄H₃₄N₁₀O₂
MW	494.6
InChIKey	SIHGVQVZNJEUMV-OSCZNADKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.32
logP	5.1946
PSA	211.06
MR	145.664
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.65281
PM7_Total_Energy_ev	-5845.6257
PM7_Electronic_Energy_ev	-49031.04295
PM7_Dipole_Debye	14.59229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.422
PM7_LUMO_Energy_ev	-5.029
PM7_COSMO_Area_square_ang	554.26
PM7_COSMO_Volue_cubic_ang	605.02
PM7_Electron_Affinity_ev	5.029
PM7_Ionization_Energy_ev	12.422
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-8.7255
PM7_Electronigativity_ev	8.7255
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	10.298167218990937
OPENEYE_Name	[amino-[(2~{E})-2-[1-[4-[[6-[4-[(~{E})-~{N}-[[amino(azaniumylidene)methyl]amino]-~{C}-methyl-carbonimidoyl]anilino]-6-oxo-hexanoyl]amino]phenyl]ethylidene]hydrazino]methylene]ammonium
SMILES	c1cc(ccc1C(=NNC(=[NH2+])N)C)NC(=O)CCCCC(=O)Nc2ccc(cc2)C(=NNC(=[NH2+])N)C
Canonical_SMILES	O=C(Nc1ccc(cc1)/C(=N/NC(=[NH2])N)/C)CCCCC(=O)Nc1ccc(cc1)/C(=N/NC(=[NH2])N)/C
InChI	1/C24H32N10O2/c1-15(31-33-23(25)26)17-7-11-19(12-8-17)29-21(35)5-3-4-6-22(36)30-20-13-9-18(10-14-20)16(2)32-34-24(27)28/h7-14H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H4,25,26,33)(H4,27,28,34)/p+2/fC24H34N10O2/h29-30,33-34H,25-28H2/q+2
InChI_3D	1S/C24H34N10O2/c1-15(31-33-23(25)26)17-7-11-19(12-8-17)29-21(35)5-3-4-6-22(36)30-20-13-9-18(10-14-20)16(2)32-34-24(27)28/h7-14,33-34H,3-6,25-28H2,1-2H3,(H,29,35)(H,30,36)/b31-15+,32-16+
AuxInfo	1/1/N:19,20,23,24,21,22,1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18,25,29,26,30,31,32,27,28,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s13;s14;s15;s16;s21;s22s23;d17;d18;w13;w14;s17;s18;s11s15;s12s16;s17s27;s18s28;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s30;s30;s31;s32;s33;s34;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,11.5233,0;.8675,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.5181,0;.8675,10.5181,0;;0,12.0208,0;0,2.0104,0;0,10.0104,0;0,-1,0;0,13.0208,0;-.866,3.5104,0;-.866,8.5104,0;1.7321,-3,0;-1.7321,15.0208,0;-.866,-1.5,0;.866,13.5208,0;-.866,4.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,6.5104,0;2.5981,-2.5,0;-2.5981,14.5208,0;.866,-1.5,0;-.866,13.5208,0;1.7321,-4,0;-1.7321,16.0208,0;0,3.0104,0;0,9.0104,0;.866,-2.5,0;-.866,14.5208,0;-1.7321,3.0104,0;-1.7321,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,11.7739,0;1.3001,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3013,10.2694,0;1.3012,10.2694,0;-1.116,-1.067,0;-1.299,-1.75,0;-.616,-1.933,0;1.116,13.0878,0;.616,13.9538,0;1.299,13.7708,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;2.5981,-2,0;-2.5981,14.0208,0;2.1651,-4.25,0;1.299,-4.25,0;-2.1651,16.2708,0;-1.299,16.2708,0;.433,3.2604,0;.433,8.7604,0;.433,-2.75,0;-.433,14.7708,0;3.0311,-2.75,0;-3.0311,14.7708,0;
Duplicates	CHEMBL5194498_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p7_t0.sdf