CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195526_p7 (2538259)

Formula C₂₃H₃₁N₇O₃

MW 453.54

InChIKey DKWFDECHIQFYMQ-MABWSOAENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.5252

PSA 106.95

MR 139.01

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 279.36479

PM7_Total_Energy_ev -5418.21977

PM7_Electronic_Energy_ev -51241.23657

PM7_Dipole_Debye 25.79602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.904

PM7_LUMO_Energy_ev -6.953

PM7_COSMO_Area_square_ang 462.34

PM7_COSMO_Volue_cubic_ang 539.79

PM7_Electron_Affinity_ev 6.953

PM7_Ionization_Energy_ev 12.904

PM7_Energy_Gap_ev 5.951

PM7_Global_Hardness_ev 2.9755

PM7_Global_Softness_ev 0.33607797008906065

PM7_Chemical_Potential_ev -9.9285

PM7_Electronigativity_ev 9.9285

PM7_Back_Donation_Energy_ev -0.743875

PM7_Electrophilicity_ev 16.56446181314065

OPENEYE_Name 2-[[1,3-dimethyl-7-(4-methylpiperazin-4-ium-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-8-ium-5-yl]amino]-~{N}-(m-tolyl)acetamide

SMILES c1cc(cc(c1)NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N4CC[NH+](CC4)C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1cc(NCC(=O)Nc2cccc(c2)C)c2c([nH+]1)n(C)c(=O)n(c2=O)C

InChI 1/C23H29N7O3/c1-15-6-5-7-16(12-15)25-19(31)14-24-17-13-18(30-10-8-27(2)9-11-30)26-21-20(17)22(32)29(4)23(33)28(21)3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,26)(H,25,31)/p+2/fC23H31N7O3/h24-27H/q+2

InChI_3D 1S/C23H29N7O3/c1-15-6-5-7-16(12-15)25-19(31)14-24-17-13-18(30-10-8-27(2)9-11-30)26-21-20(17)22(32)29(4)23(33)28(21)3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,26)(H,25,31)/p+2

AuxInfo 1/1/N:19,22,20,21,1,2,3,17,18,15,16,4,5,23,7,8,9,10,14,6,11,12,13,30,29,24,28,25,27,26,33,31,32/E:(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;s6;;;;;s15;s16;s7;;;;s14;d10s11;s11s13s20;s10s15s16;s12s13s21;s17s18s22;s8s14;s9s23;d12;d13;d14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s30;s24;s28;/rC:-3.4727,5.0212,0;-4.3373,4.5187,0;-2.6021,4.5186,0;-3.4696,3.0161,0;0,1.0057,0;1.7358,1.0057,0;-4.3402,3.5187,0;-2.5962,3.5135,0;.8679,1.5135,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-1.7307,-.0001,0;-.8611,-1.5012,0;-2.6004,-.5039,0;-1.7309,-2.005,0;-5.2069,3.0199,0;2.6036,-2.2489,0;4.3394,1.5081,0;-4.328,-1.204,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-2.6048,-1.5088,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-3.4734,5.5212,0;-4.7703,4.7687,0;-2.1699,4.7699,0;-3.4711,2.5161,0;-.4337,1.2544,0;-1.4091,.3828,0;-2.0522,.3828,0;-.689,-1.9707,0;-.369,-1.4128,0;-2.7712,-.0339,0;-3.093,-.5895,0;-2.0502,-2.3897,0;-1.4082,-2.3869,0;-4.9575,2.5866,0;-5.4563,3.4533,0;-5.6403,2.7706,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-4.241,-.7117,0;-4.4151,-1.6964,0;-4.8204,-1.117,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;-2.7742,-1.9792,0;

Duplicates CHEMBL5195526_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p7.sdf

Formula	C₂₃H₃₁N₇O₃
MW	453.54
InChIKey	DKWFDECHIQFYMQ-MABWSOAENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.5252
PSA	106.95
MR	139.01
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	279.36479
PM7_Total_Energy_ev	-5418.21977
PM7_Electronic_Energy_ev	-51241.23657
PM7_Dipole_Debye	25.79602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.904
PM7_LUMO_Energy_ev	-6.953
PM7_COSMO_Area_square_ang	462.34
PM7_COSMO_Volue_cubic_ang	539.79
PM7_Electron_Affinity_ev	6.953
PM7_Ionization_Energy_ev	12.904
PM7_Energy_Gap_ev	5.951
PM7_Global_Hardness_ev	2.9755
PM7_Global_Softness_ev	0.33607797008906065
PM7_Chemical_Potential_ev	-9.9285
PM7_Electronigativity_ev	9.9285
PM7_Back_Donation_Energy_ev	-0.743875
PM7_Electrophilicity_ev	16.56446181314065
OPENEYE_Name	2-[[1,3-dimethyl-7-(4-methylpiperazin-4-ium-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-8-ium-5-yl]amino]-~{N}-(m-tolyl)acetamide
SMILES	c1cc(cc(c1)NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N4CC[NH+](CC4)C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1cc(NCC(=O)Nc2cccc(c2)C)c2c([nH+]1)n(C)c(=O)n(c2=O)C
InChI	1/C23H29N7O3/c1-15-6-5-7-16(12-15)25-19(31)14-24-17-13-18(30-10-8-27(2)9-11-30)26-21-20(17)22(32)29(4)23(33)28(21)3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,26)(H,25,31)/p+2/fC23H31N7O3/h24-27H/q+2
InChI_3D	1S/C23H29N7O3/c1-15-6-5-7-16(12-15)25-19(31)14-24-17-13-18(30-10-8-27(2)9-11-30)26-21-20(17)22(32)29(4)23(33)28(21)3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,26)(H,25,31)/p+2
AuxInfo	1/1/N:19,22,20,21,1,2,3,17,18,15,16,4,5,23,7,8,9,10,14,6,11,12,13,30,29,24,28,25,27,26,33,31,32/E:(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;s6;;;;;s15;s16;s7;;;;s14;d10s11;s11s13s20;s10s15s16;s12s13s21;s17s18s22;s8s14;s9s23;d12;d13;d14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s30;s24;s28;/rC:-3.4727,5.0212,0;-4.3373,4.5187,0;-2.6021,4.5186,0;-3.4696,3.0161,0;0,1.0057,0;1.7358,1.0057,0;-4.3402,3.5187,0;-2.5962,3.5135,0;.8679,1.5135,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-1.7307,-.0001,0;-.8611,-1.5012,0;-2.6004,-.5039,0;-1.7309,-2.005,0;-5.2069,3.0199,0;2.6036,-2.2489,0;4.3394,1.5081,0;-4.328,-1.204,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-2.6048,-1.5088,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-3.4734,5.5212,0;-4.7703,4.7687,0;-2.1699,4.7699,0;-3.4711,2.5161,0;-.4337,1.2544,0;-1.4091,.3828,0;-2.0522,.3828,0;-.689,-1.9707,0;-.369,-1.4128,0;-2.7712,-.0339,0;-3.093,-.5895,0;-2.0502,-2.3897,0;-1.4082,-2.3869,0;-4.9575,2.5866,0;-5.4563,3.4533,0;-5.6403,2.7706,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-4.241,-.7117,0;-4.4151,-1.6964,0;-4.8204,-1.117,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;-2.7742,-1.9792,0;
Duplicates	CHEMBL5195526_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p7.sdf