CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16874 (13171)

Formula C₂₄H₂₃N₅O₂

MW 413.48

InChIKey RDALZZCKQFLGJP-SWUIVHNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 4.2859

PSA 95.06

MR 119.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.20776

PM7_Total_Energy_ev -4779.17288

PM7_Electronic_Energy_ev -41274.61144

PM7_Dipole_Debye 5.66733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 422.37

PM7_COSMO_Volue_cubic_ang 484.82

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 2.700427994572942

OPENEYE_Name 1-[4-(benzylamino)-7,8-dihydro-5~{H}-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-indole-4-carboxamide

SMILES c1ccc(cc1)CNc2c3c(nc(n2)n4c5cccc(c5cc4C)C(=O)N)CCOC3

Canonical_SMILES NC(=O)c1cccc2c1cc(n2c1nc(NCc2ccccc2)c2c(n1)CCOC2)C

InChI 1/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)/f/h26H,25H2

InChI_3D 1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)

AuxInfo 1/1/N:23,1,2,3,4,6,7,5,8,21,22,9,24,20,16,13,11,10,12,15,14,19,17,18,28,29,25,26,27,30,31/E:(3,4)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s9;s5d10;;d6s7;d8s10;d12;d9;s12;;s11;s12;s15;s21;s16;s13;s15d18;d17s18;s14s16s18;s19;s17s24;d19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s28;s28;s29;/rC:-2.6062,4.5178,0;-1.7417,5.0206,0;-2.6087,3.5178,0;-3.0776,1.0669,0;-3.7495,.3185,0;-.871,4.5183,0;-1.738,3.0155,0;-2.0923,.865,0;-1.9538,-1.7137,0;-2.4586,-.8422,0;-3.4362,-.6318,0;1.7374,1.0057,0;-.8648,3.5132,0;-1.7858,-.0929,0;1.736,-.0012,0;-.969,-1.5029,0;.868,1.5138,0;;-4.1047,-1.3756,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;-.2249,-2.1709,0;.0014,3.0135,0;.868,-.4978,0;0,1.0057,0;-.8653,-.5013,0;-3.7948,-2.3264,0;.8676,2.5138,0;-5.083,-1.1686,0;3.4774,1.0034,0;-3.0393,4.7676,0;-1.7426,5.5206,0;-3.042,3.2682,0;-3.2342,1.5417,0;-4.2389,.421,0;-.4389,4.7697,0;-1.7393,2.5155,0;-1.7583,1.2371,0;-2.1566,-2.1707,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-.5589,-2.543,0;.1092,-1.7988,0;.1472,-2.5049,0;.2513,3.4466,0;-.2484,2.5804,0;-3.3056,-2.4299,0;-4.129,-2.6982,0;1.3006,2.764,0;

Duplicates DB16874

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16874.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16874.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16874.sdf

Formula	C₂₄H₂₃N₅O₂
MW	413.48
InChIKey	RDALZZCKQFLGJP-SWUIVHNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	4.2859
PSA	95.06
MR	119.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.20776
PM7_Total_Energy_ev	-4779.17288
PM7_Electronic_Energy_ev	-41274.61144
PM7_Dipole_Debye	5.66733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	422.37
PM7_COSMO_Volue_cubic_ang	484.82
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	2.700427994572942
OPENEYE_Name	1-[4-(benzylamino)-7,8-dihydro-5~{H}-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-indole-4-carboxamide
SMILES	c1ccc(cc1)CNc2c3c(nc(n2)n4c5cccc(c5cc4C)C(=O)N)CCOC3
Canonical_SMILES	NC(=O)c1cccc2c1cc(n2c1nc(NCc2ccccc2)c2c(n1)CCOC2)C
InChI	1/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)/f/h26H,25H2
InChI_3D	1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
AuxInfo	1/1/N:23,1,2,3,4,6,7,5,8,21,22,9,24,20,16,13,11,10,12,15,14,19,17,18,28,29,25,26,27,30,31/E:(3,4)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s9;s5d10;;d6s7;d8s10;d12;d9;s12;;s11;s12;s15;s21;s16;s13;s15d18;d17s18;s14s16s18;s19;s17s24;d19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s28;s28;s29;/rC:-2.6062,4.5178,0;-1.7417,5.0206,0;-2.6087,3.5178,0;-3.0776,1.0669,0;-3.7495,.3185,0;-.871,4.5183,0;-1.738,3.0155,0;-2.0923,.865,0;-1.9538,-1.7137,0;-2.4586,-.8422,0;-3.4362,-.6318,0;1.7374,1.0057,0;-.8648,3.5132,0;-1.7858,-.0929,0;1.736,-.0012,0;-.969,-1.5029,0;.868,1.5138,0;;-4.1047,-1.3756,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;-.2249,-2.1709,0;.0014,3.0135,0;.868,-.4978,0;0,1.0057,0;-.8653,-.5013,0;-3.7948,-2.3264,0;.8676,2.5138,0;-5.083,-1.1686,0;3.4774,1.0034,0;-3.0393,4.7676,0;-1.7426,5.5206,0;-3.042,3.2682,0;-3.2342,1.5417,0;-4.2389,.421,0;-.4389,4.7697,0;-1.7393,2.5155,0;-1.7583,1.2371,0;-2.1566,-2.1707,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-.5589,-2.543,0;.1092,-1.7988,0;.1472,-2.5049,0;.2513,3.4466,0;-.2484,2.5804,0;-3.3056,-2.4299,0;-4.129,-2.6982,0;1.3006,2.764,0;
Duplicates	DB16874
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16874.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16874.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16874.sdf