CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196320_s0_p7 (2539090)

Formula C₂₂H₃₀N₁₂O₂

MW 494.56

InChIKey CYAWIQJMJIZONJ-MQVIUZEVNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 14

HB_Donor 8

HB_Acceptor 0

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.56

logP 6.8416

PSA 274.74

MR 145.74

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 863.24793

PM7_Total_Energy_ev -5895.83412

PM7_Electronic_Energy_ev -53120.85941

PM7_Dipole_Debye 2.37827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.634

PM7_LUMO_Energy_ev -9.803

PM7_COSMO_Area_square_ang 513.49

PM7_COSMO_Volue_cubic_ang 573

PM7_Electron_Affinity_ev 9.803

PM7_Ionization_Energy_ev 17.634

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -13.7185

PM7_Electronigativity_ev 13.7185

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 24.032338430596347

OPENEYE_Name [amino-[3-[[amino(azaniumylidene)methyl]amino]-4-[3-[2,4-bis[[amino(azaniumylidene)methyl]amino]phenoxy]phenoxy]anilino]methylene]ammonium

SMILES c1cc(cc(c1)Oc2ccc(cc2NC(=[NH2+])N)NC(=[NH2+])N)Oc3ccc(cc3NC(=[NH2+])N)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1cc(ccc1Oc1cccc(c1)Oc1ccc(cc1NC(=[NH2])N)NC(=[NH2])N)NC(=[NH2])N

InChI 1/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)/p+4/fC22H30N12O2/h31-34H,23-30H2/q+4

InChI_3D 1S/C22H30N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10,31-34H,23-30H2

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20,21,22,23,27,24,28,25,29,26,30,31,32,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(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:66nCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;;s2d8;s3d9;s8;s9;s4d10;d5s10;s6d13;s7d14;;;;;d19;d20;d21;d22;s19;s20;s21;s22;s11s19;s12s20;s13s21;s14s22;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s23;s24;s25;s26;/rC:-.8675,.4975,0;1.5106,-2.8913,0;-2.61,4.2656,0;;-.8675,1.5027,0;1.5121,-1.8861,0;-1.7395,3.763,0;3.2456,-2.8939,0;-1.7425,5.7681,0;.8675,1.5027,0;2.3774,-3.3901,0;-2.6071,5.2656,0;3.2471,-1.8887,0;-.872,5.2655,0;.8675,.4975,0;0,2.0104,0;2.3803,-1.3797,0;-.866,4.2604,0;1.5081,-5.6388,0;-4.1226,7.1406,0;5.6303,-1.5241,0;.638,7.145,0;.6428,-5.1376,0;-3.2566,7.6406,0;5.6259,-2.5241,0;-.2294,7.6424,0;1.5067,-6.6388,0;-4.9887,7.6406,0;6.4985,-1.028,0;1.5026,7.6475,0;2.3749,-5.1401,0;-4.1226,6.1406,0;4.7665,-1.0203,0;.641,6.145,0;2.3818,-.3797,0;0,3.7604,0;-1.3001,.2469,0;1.0776,-3.1413,0;-3.0434,4.0162,0;0,-.5,0;-1.3012,1.7514,0;1.0787,-1.6368,0;-1.7409,3.263,0;3.6779,-3.1451,0;-1.7432,6.2681,0;1.3012,1.7514,0;.6435,-4.6376,0;-2.8236,7.3906,0;5.1918,-2.7722,0;-.6617,7.3912,0;1.0733,-6.8882,0;1.9393,-6.8895,0;-4.9887,8.1406,0;-5.4217,7.3906,0;6.9304,-1.2799,0;6.5007,-.528,0;1.5011,8.1475,0;1.9363,7.3988,0;2.8075,-5.3907,0;-4.5556,5.8906,0;4.7687,-.5203,0;1.0747,5.8963,0;.2094,-5.387,0;-3.2566,8.1406,0;6.0578,-2.776,0;-.2309,8.1424,0;

Duplicates CHEMBL5196320_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p7.sdf

Formula	C₂₂H₃₀N₁₂O₂
MW	494.56
InChIKey	CYAWIQJMJIZONJ-MQVIUZEVNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	14
HB_Donor	8
HB_Acceptor	0
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.56
logP	6.8416
PSA	274.74
MR	145.74
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	863.24793
PM7_Total_Energy_ev	-5895.83412
PM7_Electronic_Energy_ev	-53120.85941
PM7_Dipole_Debye	2.37827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.634
PM7_LUMO_Energy_ev	-9.803
PM7_COSMO_Area_square_ang	513.49
PM7_COSMO_Volue_cubic_ang	573
PM7_Electron_Affinity_ev	9.803
PM7_Ionization_Energy_ev	17.634
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-13.7185
PM7_Electronigativity_ev	13.7185
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	24.032338430596347
OPENEYE_Name	[amino-[3-[[amino(azaniumylidene)methyl]amino]-4-[3-[2,4-bis[[amino(azaniumylidene)methyl]amino]phenoxy]phenoxy]anilino]methylene]ammonium
SMILES	c1cc(cc(c1)Oc2ccc(cc2NC(=[NH2+])N)NC(=[NH2+])N)Oc3ccc(cc3NC(=[NH2+])N)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1cc(ccc1Oc1cccc(c1)Oc1ccc(cc1NC(=[NH2])N)NC(=[NH2])N)NC(=[NH2])N
InChI	1/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)/p+4/fC22H30N12O2/h31-34H,23-30H2/q+4
InChI_3D	1S/C22H30N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10,31-34H,23-30H2
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20,21,22,23,27,24,28,25,29,26,30,31,32,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(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:66nCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;;s2d8;s3d9;s8;s9;s4d10;d5s10;s6d13;s7d14;;;;;d19;d20;d21;d22;s19;s20;s21;s22;s11s19;s12s20;s13s21;s14s22;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s23;s24;s25;s26;/rC:-.8675,.4975,0;1.5106,-2.8913,0;-2.61,4.2656,0;;-.8675,1.5027,0;1.5121,-1.8861,0;-1.7395,3.763,0;3.2456,-2.8939,0;-1.7425,5.7681,0;.8675,1.5027,0;2.3774,-3.3901,0;-2.6071,5.2656,0;3.2471,-1.8887,0;-.872,5.2655,0;.8675,.4975,0;0,2.0104,0;2.3803,-1.3797,0;-.866,4.2604,0;1.5081,-5.6388,0;-4.1226,7.1406,0;5.6303,-1.5241,0;.638,7.145,0;.6428,-5.1376,0;-3.2566,7.6406,0;5.6259,-2.5241,0;-.2294,7.6424,0;1.5067,-6.6388,0;-4.9887,7.6406,0;6.4985,-1.028,0;1.5026,7.6475,0;2.3749,-5.1401,0;-4.1226,6.1406,0;4.7665,-1.0203,0;.641,6.145,0;2.3818,-.3797,0;0,3.7604,0;-1.3001,.2469,0;1.0776,-3.1413,0;-3.0434,4.0162,0;0,-.5,0;-1.3012,1.7514,0;1.0787,-1.6368,0;-1.7409,3.263,0;3.6779,-3.1451,0;-1.7432,6.2681,0;1.3012,1.7514,0;.6435,-4.6376,0;-2.8236,7.3906,0;5.1918,-2.7722,0;-.6617,7.3912,0;1.0733,-6.8882,0;1.9393,-6.8895,0;-4.9887,8.1406,0;-5.4217,7.3906,0;6.9304,-1.2799,0;6.5007,-.528,0;1.5011,8.1475,0;1.9363,7.3988,0;2.8075,-5.3907,0;-4.5556,5.8906,0;4.7687,-.5203,0;1.0747,5.8963,0;.2094,-5.387,0;-3.2566,8.1406,0;6.0578,-2.776,0;-.2309,8.1424,0;
Duplicates	CHEMBL5196320_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p7.sdf