CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100434_p7 (456)

Formula C₂₅H₃₀N₅O₂

MW 432.54

InChIKey FXCQFMQQYXADPE-VWGPVQRMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.3338

PSA 78.33

MR 138.078

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.47619

PM7_Total_Energy_ev -4990.90724

PM7_Electronic_Energy_ev -43572.66485

PM7_Dipole_Debye 2.48549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.826

PM7_LUMO_Energy_ev -3.716

PM7_COSMO_Area_square_ang 458.95

PM7_COSMO_Volue_cubic_ang 529.98

PM7_Electron_Affinity_ev 3.716

PM7_Ionization_Energy_ev 10.826

PM7_Energy_Gap_ev 7.11

PM7_Global_Hardness_ev 3.555

PM7_Global_Softness_ev 0.2812939521800281

PM7_Chemical_Potential_ev -7.271

PM7_Electronigativity_ev 7.271

PM7_Back_Donation_Energy_ev -0.88875

PM7_Electrophilicity_ev 7.435645710267229

OPENEYE_Name 3-[2-[4-(4-isopropylphenyl)piperazin-1-ium-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

SMILES c1ccc2c(c1)c3c([nH]2)c(=O)n(c(=O)[nH]3)CC[NH+]4CCN(CC4)c5ccc(cc5)C(C)C

Canonical_SMILES CC(c1ccc(cc1)N1CC[NH+](CC1)CCn1c(=O)[nH]c2c(c1=O)[nH]c1c2cccc1)C

InChI 1/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)/p+1/fC25H30N5O2/h27-28H/q+1

InChI_3D 1S/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)/p+1

AuxInfo 1/1/N:21,22,1,2,3,6,4,5,7,8,19,20,24,17,18,23,25,10,12,9,11,13,14,15,16,26,27,30,28,29,31,32/E:(1,2)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;s14;;;;s17;s18;;;;s23;s10s21s22;s11s14;s13s16;s12s17s18;s15s16s23;s19s20s24;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;/rC:.3065,-.9587,0;;1.2916,-1.175,0;12.1732,-2.2067,0;13.0042,-.6837,0;.6786,.7423,0;11.2908,-1.7252,0;12.1218,-.2022,0;1.9631,-.4291,0;13.0254,-1.6835,0;1.6566,.5296,0;11.2607,-.7205,0;2.9631,-.4326,0;3.2835,.528,0;4.2719,.7349,0;4.6229,-.9863,0;9.5306,-.7646,0;10.3615,.7582,0;8.6483,-.2832,0;9.4792,1.2396,0;15.0406,-1.6439,0;14.0827,-3.3995,0;5.9234,.1734,0;6.9033,.3727,0;14.5616,-2.5217,0;2.4666,1.122,0;3.631,-1.1862,0;10.3828,-.2415,0;4.9434,-.0258,0;8.6182,.7213,0;4.5871,1.6839,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;12.186,-2.7065,0;13.4315,-.4239,0;.527,1.2188,0;10.8647,-1.9868,0;12.1113,.2977,0;9.8618,-1.1392,0;9.2189,-1.1556,0;10.5216,1.2319,0;10.8557,.6824,0;8.4895,-.7574,0;8.1536,-.2102,0;9.1501,1.6161,0;9.792,1.6297,0;14.6017,-1.4044,0;15.4795,-1.8833,0;15.2801,-1.2049,0;14.5216,-3.639,0;13.6437,-3.16,0;13.8432,-3.8384,0;6.023,-.3166,0;5.8237,.6634,0;6.8037,.8626,0;7.0029,-.1173,0;15.0006,-2.7612,0;2.4659,1.622,0;3.4721,-1.6603,0;8.4368,1.1872,0;

Duplicates CHEMBL100434_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p7.sdf

Formula	C₂₅H₃₀N₅O₂
MW	432.54
InChIKey	FXCQFMQQYXADPE-VWGPVQRMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.3338
PSA	78.33
MR	138.078
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.47619
PM7_Total_Energy_ev	-4990.90724
PM7_Electronic_Energy_ev	-43572.66485
PM7_Dipole_Debye	2.48549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.826
PM7_LUMO_Energy_ev	-3.716
PM7_COSMO_Area_square_ang	458.95
PM7_COSMO_Volue_cubic_ang	529.98
PM7_Electron_Affinity_ev	3.716
PM7_Ionization_Energy_ev	10.826
PM7_Energy_Gap_ev	7.11
PM7_Global_Hardness_ev	3.555
PM7_Global_Softness_ev	0.2812939521800281
PM7_Chemical_Potential_ev	-7.271
PM7_Electronigativity_ev	7.271
PM7_Back_Donation_Energy_ev	-0.88875
PM7_Electrophilicity_ev	7.435645710267229
OPENEYE_Name	3-[2-[4-(4-isopropylphenyl)piperazin-1-ium-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILES	c1ccc2c(c1)c3c([nH]2)c(=O)n(c(=O)[nH]3)CC[NH+]4CCN(CC4)c5ccc(cc5)C(C)C
Canonical_SMILES	CC(c1ccc(cc1)N1CC[NH+](CC1)CCn1c(=O)[nH]c2c(c1=O)[nH]c1c2cccc1)C
InChI	1/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)/p+1/fC25H30N5O2/h27-28H/q+1
InChI_3D	1S/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)/p+1
AuxInfo	1/1/N:21,22,1,2,3,6,4,5,7,8,19,20,24,17,18,23,25,10,12,9,11,13,14,15,16,26,27,30,28,29,31,32/E:(1,2)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;s14;;;;s17;s18;;;;s23;s10s21s22;s11s14;s13s16;s12s17s18;s15s16s23;s19s20s24;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;/rC:.3065,-.9587,0;;1.2916,-1.175,0;12.1732,-2.2067,0;13.0042,-.6837,0;.6786,.7423,0;11.2908,-1.7252,0;12.1218,-.2022,0;1.9631,-.4291,0;13.0254,-1.6835,0;1.6566,.5296,0;11.2607,-.7205,0;2.9631,-.4326,0;3.2835,.528,0;4.2719,.7349,0;4.6229,-.9863,0;9.5306,-.7646,0;10.3615,.7582,0;8.6483,-.2832,0;9.4792,1.2396,0;15.0406,-1.6439,0;14.0827,-3.3995,0;5.9234,.1734,0;6.9033,.3727,0;14.5616,-2.5217,0;2.4666,1.122,0;3.631,-1.1862,0;10.3828,-.2415,0;4.9434,-.0258,0;8.6182,.7213,0;4.5871,1.6839,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;12.186,-2.7065,0;13.4315,-.4239,0;.527,1.2188,0;10.8647,-1.9868,0;12.1113,.2977,0;9.8618,-1.1392,0;9.2189,-1.1556,0;10.5216,1.2319,0;10.8557,.6824,0;8.4895,-.7574,0;8.1536,-.2102,0;9.1501,1.6161,0;9.792,1.6297,0;14.6017,-1.4044,0;15.4795,-1.8833,0;15.2801,-1.2049,0;14.5216,-3.639,0;13.6437,-3.16,0;13.8432,-3.8384,0;6.023,-.3166,0;5.8237,.6634,0;6.8037,.8626,0;7.0029,-.1173,0;15.0006,-2.7612,0;2.4659,1.622,0;3.4721,-1.6603,0;8.4368,1.1872,0;
Duplicates	CHEMBL100434_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p7.sdf