CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110678_s0_p0 (11552)

Formula C₃₀H₃₀N₉O

MW 532.63

InChIKey ZOLLOQBSPRIPDT-LMWUQYBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 1

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 4.74

logP 6.9855

PSA 157.32

MR 165.079

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.63103

PM7_Total_Energy_ev -6052.38024

PM7_Electronic_Energy_ev -55885.00909

PM7_Dipole_Debye 26.07545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev -5.18

PM7_COSMO_Area_square_ang 554.88

PM7_COSMO_Volue_cubic_ang 627.87

PM7_Electron_Affinity_ev 5.18

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 4.552

PM7_Global_Hardness_ev 2.276

PM7_Global_Softness_ev 0.43936731107205623

PM7_Chemical_Potential_ev -7.456

PM7_Electronigativity_ev 7.456

PM7_Back_Donation_Energy_ev -0.569

PM7_Electrophilicity_ev 12.21263971880492

OPENEYE_Name 1-[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]-3-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]urea

SMILES c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C(=NNC(=N)N)C

Canonical_SMILES NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C)C

InChI 1/C30H29N9O/c1-18(37-38-29(32)33)19-7-10-22(11-8-19)35-30(40)36-23-14-12-21(13-15-23)34-28-24-5-3-4-6-26(24)39(2)27-17-20(31)9-16-25(27)28/h3-17H,1-2H3,(H8,31,32,33,34,35,36,37,38,40)/p+1/fC30H30N9O/h32,34-36,38H,31,33H2/q+1

InChI_3D 1S/C30H29N9O/c1-18(37-38-29(32)33)19-7-10-22(11-8-19)35-30(40)36-23-14-12-21(13-15-23)34-28-24-5-3-4-6-26(24)39(2)27-17-20(31)9-16-25(27)28/h3-17H,1-2H3,(H8,31,32,33,34,35,36,37,38,40)/p+1

AuxInfo 1/6/N:29,30,1,2,3,7,5,6,8,9,10,11,12,13,14,4,15,26,18,24,21,22,23,16,17,19,20,25,27,28,34,31,35,36,37,38,32,39,33,40/E:(7,8)(10,11)(12,13)(14,15)(32,33)/F:m/E:(7,8)(10,11)(12,13)(14,15)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d11;s12;;d3;s4;s5d6;d7s16;s15s17;s11d12;s9d10;s13d14;s8d15;s16d17;s18;;;s26;;w27;w26;s19d20s30;s24;s27;s21s25;s22s28;s23s28;s27s32;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s30;s30;s31;s34;s34;s35;s35;s36;s37;s38;s39;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;8.4356,8.6654,0;6.7006,8.6608,0;.8679,-1.5033,0;5.2154,.0028,0;8.4383,7.6602,0;6.7033,7.6556,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;7.5721,7.1502,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;7.5641,10.1606,0;5.8267,12.156,0;6.7101,5.6479,0;8.4288,10.6629,0;2.6029,-2.5046,0;5.824,13.156,0;6.6967,10.6583,0;2.6038,-1.5046,0;6.0813,-1.5062,0;4.962,11.6536,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;6.694,11.6583,0;5.8427,6.1456,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;8.8676,8.9172,0;6.2673,8.9103,0;.8677,-2.0033,0;5.6486,.2525,0;8.8727,7.4127,0;6.2702,7.4057,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;8.6799,10.2306,0;8.1776,11.0953,0;8.8611,10.9141,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;6.2564,13.4071,0;6.0808,-2.0062,0;6.5146,-1.2566,0;4.5283,11.9025,0;4.9633,11.1537,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;7.1264,11.9094,0;

Duplicates CHEMBL110678_s0_p0;CHEMBL3230826_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p0.sdf

Formula	C₃₀H₃₀N₉O
MW	532.63
InChIKey	ZOLLOQBSPRIPDT-LMWUQYBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	1
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	4.74
logP	6.9855
PSA	157.32
MR	165.079
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.63103
PM7_Total_Energy_ev	-6052.38024
PM7_Electronic_Energy_ev	-55885.00909
PM7_Dipole_Debye	26.07545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	-5.18
PM7_COSMO_Area_square_ang	554.88
PM7_COSMO_Volue_cubic_ang	627.87
PM7_Electron_Affinity_ev	5.18
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	4.552
PM7_Global_Hardness_ev	2.276
PM7_Global_Softness_ev	0.43936731107205623
PM7_Chemical_Potential_ev	-7.456
PM7_Electronigativity_ev	7.456
PM7_Back_Donation_Energy_ev	-0.569
PM7_Electrophilicity_ev	12.21263971880492
OPENEYE_Name	1-[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]-3-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]urea
SMILES	c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C(=NNC(=N)N)C
Canonical_SMILES	NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C)C
InChI	1/C30H29N9O/c1-18(37-38-29(32)33)19-7-10-22(11-8-19)35-30(40)36-23-14-12-21(13-15-23)34-28-24-5-3-4-6-26(24)39(2)27-17-20(31)9-16-25(27)28/h3-17H,1-2H3,(H8,31,32,33,34,35,36,37,38,40)/p+1/fC30H30N9O/h32,34-36,38H,31,33H2/q+1
InChI_3D	1S/C30H29N9O/c1-18(37-38-29(32)33)19-7-10-22(11-8-19)35-30(40)36-23-14-12-21(13-15-23)34-28-24-5-3-4-6-26(24)39(2)27-17-20(31)9-16-25(27)28/h3-17H,1-2H3,(H8,31,32,33,34,35,36,37,38,40)/p+1
AuxInfo	1/6/N:29,30,1,2,3,7,5,6,8,9,10,11,12,13,14,4,15,26,18,24,21,22,23,16,17,19,20,25,27,28,34,31,35,36,37,38,32,39,33,40/E:(7,8)(10,11)(12,13)(14,15)(32,33)/F:m/E:(7,8)(10,11)(12,13)(14,15)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d11;s12;;d3;s4;s5d6;d7s16;s15s17;s11d12;s9d10;s13d14;s8d15;s16d17;s18;;;s26;;w27;w26;s19d20s30;s24;s27;s21s25;s22s28;s23s28;s27s32;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s30;s30;s31;s34;s34;s35;s35;s36;s37;s38;s39;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;8.4356,8.6654,0;6.7006,8.6608,0;.8679,-1.5033,0;5.2154,.0028,0;8.4383,7.6602,0;6.7033,7.6556,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;7.5721,7.1502,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;7.5641,10.1606,0;5.8267,12.156,0;6.7101,5.6479,0;8.4288,10.6629,0;2.6029,-2.5046,0;5.824,13.156,0;6.6967,10.6583,0;2.6038,-1.5046,0;6.0813,-1.5062,0;4.962,11.6536,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;6.694,11.6583,0;5.8427,6.1456,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;8.8676,8.9172,0;6.2673,8.9103,0;.8677,-2.0033,0;5.6486,.2525,0;8.8727,7.4127,0;6.2702,7.4057,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;8.6799,10.2306,0;8.1776,11.0953,0;8.8611,10.9141,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;6.2564,13.4071,0;6.0808,-2.0062,0;6.5146,-1.2566,0;4.5283,11.9025,0;4.9633,11.1537,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;7.1264,11.9094,0;
Duplicates	CHEMBL110678_s0_p0;CHEMBL3230826_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p0.sdf