CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188690 (102994)

Formula C₂₆H₃₆N₆O₃

MW 480.61

InChIKey WELBJLUKWAJOQV-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.9635

PSA 94.06

MR 147.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.06274

PM7_Total_Energy_ev -5682.03324

PM7_Electronic_Energy_ev -55516.82539

PM7_Dipole_Debye 5.06932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.641

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 489.63

PM7_COSMO_Volue_cubic_ang 577.36

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 7.641

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -3.9725

PM7_Electronigativity_ev 3.9725

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 2.1508458838762436

OPENEYE_Name (9~{S})-9-cyclopentyl-2-[2-ethoxy-4-(4-hydroxy-1-piperidyl)anilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

SMILES c1cc(c(cc1N2CCC(CC2)O)OCC)Nc3ncc4c(n3)N(CCC(=O)N4C)C5CCCC5

Canonical_SMILES CCOc1cc(ccc1Nc1ncc2c(n1)N(CCC(=O)N2C)C1CCCC1)N1CCC(CC1)O

InChI 1/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)/f/h28H

InChI_3D 1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)

AuxInfo 1/1/N:24,25,26,13,14,15,16,1,2,17,18,12,20,21,19,3,4,22,5,23,7,6,8,11,9,10,27,32,28,29,30,31,34,33,35/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s3d7;s6;;;s11;;s13;s13;s14;;;s12;s17;s18;s15s16;s17s18;;;s24;s4d10;d9s10;s6s11s25;s5s20s21;s9s19s22;s7s10;d11;s23;s8s26;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s32;s34;/rC:4.6163,3.8704,0;4.6124,2.8704,0;6.3514,3.8687,0;3.0837,-1.0052,0;5.4814,4.3721,0;2.2192,-.5026,0;5.4825,2.367,0;6.3564,2.8635,0;2.222,.5029,0;3.9596,.4979,0;.436,-.9143,0;;.6397,3.95,0;1.515,4.437,0;.83,2.9669,0;2.2493,3.7517,0;4.6126,6.8846,0;6.3476,6.8854,0;.4384,.9159,0;4.6131,5.8794,0;6.3481,5.8802,0;1.8228,2.8469,0;5.4799,7.3825,0;8.9549,3.361,0;1.8162,-2.8417,0;8.0884,2.8619,0;3.9567,-.5076,0;3.0895,1.006,0;1.4241,-1.1362,0;5.4809,5.3721,0;1.429,1.1418,0;5.4786,1.367,0;-.1876,-1.696,0;6.6028,8.7247,0;7.2219,2.3627,0;4.1835,4.1208,0;4.1788,2.6214,0;6.7839,4.1195,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;.4439,4.4101,0;.1615,3.8038,0;1.8922,4.7651,0;1.2278,4.8463,0;.3319,2.9232,0;.8218,2.4669,0;2.6772,3.4929,0;2.5509,4.1505,0;4.4423,7.3547,0;4.1202,6.798,0;6.8402,6.7993,0;6.5175,7.3557,0;-.0492,1.0264,0;.4381,1.4159,0;4.1209,5.9669,0;4.4405,5.4101,0;6.5212,5.4111,0;6.8403,5.9683,0;2.2952,2.6831,0;5.1587,7.7657,0;8.7054,3.7943,0;9.2045,2.9278,0;9.3882,3.6106,0;2.3035,-2.7297,0;1.3289,-2.9537,0;1.9282,-3.329,0;8.338,2.4286,0;7.8388,3.2951,0;5.9106,1.1153,0;6.4311,9.1943,0;

Duplicates ChEBI188690

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188690.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188690.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188690.sdf

Formula	C₂₆H₃₆N₆O₃
MW	480.61
InChIKey	WELBJLUKWAJOQV-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.9635
PSA	94.06
MR	147.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.06274
PM7_Total_Energy_ev	-5682.03324
PM7_Electronic_Energy_ev	-55516.82539
PM7_Dipole_Debye	5.06932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.641
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	489.63
PM7_COSMO_Volue_cubic_ang	577.36
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	7.641
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-3.9725
PM7_Electronigativity_ev	3.9725
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	2.1508458838762436
OPENEYE_Name	(9~{S})-9-cyclopentyl-2-[2-ethoxy-4-(4-hydroxy-1-piperidyl)anilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILES	c1cc(c(cc1N2CCC(CC2)O)OCC)Nc3ncc4c(n3)N(CCC(=O)N4C)C5CCCC5
Canonical_SMILES	CCOc1cc(ccc1Nc1ncc2c(n1)N(CCC(=O)N2C)C1CCCC1)N1CCC(CC1)O
InChI	1/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)/f/h28H
InChI_3D	1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)
AuxInfo	1/1/N:24,25,26,13,14,15,16,1,2,17,18,12,20,21,19,3,4,22,5,23,7,6,8,11,9,10,27,32,28,29,30,31,34,33,35/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s3d7;s6;;;s11;;s13;s13;s14;;;s12;s17;s18;s15s16;s17s18;;;s24;s4d10;d9s10;s6s11s25;s5s20s21;s9s19s22;s7s10;d11;s23;s8s26;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s32;s34;/rC:4.6163,3.8704,0;4.6124,2.8704,0;6.3514,3.8687,0;3.0837,-1.0052,0;5.4814,4.3721,0;2.2192,-.5026,0;5.4825,2.367,0;6.3564,2.8635,0;2.222,.5029,0;3.9596,.4979,0;.436,-.9143,0;;.6397,3.95,0;1.515,4.437,0;.83,2.9669,0;2.2493,3.7517,0;4.6126,6.8846,0;6.3476,6.8854,0;.4384,.9159,0;4.6131,5.8794,0;6.3481,5.8802,0;1.8228,2.8469,0;5.4799,7.3825,0;8.9549,3.361,0;1.8162,-2.8417,0;8.0884,2.8619,0;3.9567,-.5076,0;3.0895,1.006,0;1.4241,-1.1362,0;5.4809,5.3721,0;1.429,1.1418,0;5.4786,1.367,0;-.1876,-1.696,0;6.6028,8.7247,0;7.2219,2.3627,0;4.1835,4.1208,0;4.1788,2.6214,0;6.7839,4.1195,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;.4439,4.4101,0;.1615,3.8038,0;1.8922,4.7651,0;1.2278,4.8463,0;.3319,2.9232,0;.8218,2.4669,0;2.6772,3.4929,0;2.5509,4.1505,0;4.4423,7.3547,0;4.1202,6.798,0;6.8402,6.7993,0;6.5175,7.3557,0;-.0492,1.0264,0;.4381,1.4159,0;4.1209,5.9669,0;4.4405,5.4101,0;6.5212,5.4111,0;6.8403,5.9683,0;2.2952,2.6831,0;5.1587,7.7657,0;8.7054,3.7943,0;9.2045,2.9278,0;9.3882,3.6106,0;2.3035,-2.7297,0;1.3289,-2.9537,0;1.9282,-3.329,0;8.338,2.4286,0;7.8388,3.2951,0;5.9106,1.1153,0;6.4311,9.1943,0;
Duplicates	ChEBI188690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188690.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188690.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188690.sdf