CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185880_p7 (2527696)

Formula C₂₈H₃₁N₆O₃

MW 499.59

InChIKey PVLPRJBNVAVTFF-RBSLZOTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 4.2465

PSA 85.95

MR 151.235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.29983

PM7_Total_Energy_ev -5853.24192

PM7_Electronic_Energy_ev -59852.59243

PM7_Dipole_Debye 8.04414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.926

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 463.21

PM7_COSMO_Volue_cubic_ang 602.66

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 10.926

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -7.344

PM7_Electronigativity_ev 7.344

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 7.528522613065326

OPENEYE_Name 4-ethyl-6-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-8-(morpholin-4-ium-4-ylmethyl)-1,4-benzoxazin-3-one

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)C[NH+]6CCOCC6

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1cn(c3c1cccc3)C)cc2C[NH+]1CCOCC1

InChI 1/C28H30N6O3/c1-3-34-25-15-20(14-19(27(25)37-18-26(34)35)16-33-10-12-36-13-11-33)30-28-29-9-8-23(31-28)22-17-32(2)24-7-5-4-6-21(22)24/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,29,30,31)/p+1/fC28H31N6O3/h30,33H/q+1

InChI_3D 1S/C28H30N6O3/c1-3-34-25-15-20(14-19(27(25)37-18-26(34)35)16-33-10-12-36-13-11-33)30-28-29-9-8-23(31-28)22-17-32(2)24-7-5-4-6-21(22)24/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,29,30,31)/p+1

AuxInfo 1/1/N:25,26,28,1,2,3,4,5,8,21,22,23,24,6,7,27,9,20,12,15,10,11,17,13,14,19,16,18,29,34,30,31,33,32,35,37,36/E:(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d3;d9s10;d6;d4s10;s7;s6d7;s12d14;s5s11;;;s19;;;s21;s22;;;s12;s25;s8d18;d17s18;s9s13s26;s14s19s28;s21s22s27;s15s18;d19;s16s20;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s34;s33;/rC:-6.5487,1.0467,0;-7.2185,.2964,0;-5.5696,.8401,0;-6.9092,-.6606,0;-3.4742,.9897,0;0,1.0056,0;.8679,-.4977,0;-2.606,1.4961,0;-4.4319,-1.5161,0;-5.2528,-.1084,0;-4.3309,-.514,0;.8679,1.5135,0;-5.9234,-.8597,0;1.7371,0,0;;1.7358,1.0056,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.5222,5.2019,0;1.8524,4.0879,0;1.1676,5.9725,0;2.4978,4.8586,0;2.6036,-2.4989,0;-5.8188,-2.6449,0;.8679,2.5135,0;2.6037,-1.4989,0;-1.7306,1.0024,0;-2.6003,-.5089,0;-5.416,-1.7296,0;2.6038,-.4989,0;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;2.1587,5.8048,0;-6.7045,1.5218,0;-7.7077,.3997,0;-5.2369,1.2133,0;-7.2422,-1.0336,0;-3.9087,1.2372,0;-.4337,1.2543,0;.8677,-.9977,0;-2.6096,1.996,0;-4.0589,-1.8491,0;3.6445,1.4777,0;3.966,.9214,0;.09,4.9506,0;.2001,5.5843,0;2.2854,3.8379,0;1.6809,3.6183,0;.7339,6.2213,0;1.3363,6.4432,0;2.9315,5.1073,0;2.8188,4.4753,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-6.2765,-2.4435,0;-5.3612,-2.8463,0;-6.0202,-3.1025,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-.8646,-1.0013,0;.3757,4.1757,0;

Duplicates CHEMBL5185880_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185880_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185880_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185880_p7.sdf

Formula	C₂₈H₃₁N₆O₃
MW	499.59
InChIKey	PVLPRJBNVAVTFF-RBSLZOTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	4.2465
PSA	85.95
MR	151.235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.29983
PM7_Total_Energy_ev	-5853.24192
PM7_Electronic_Energy_ev	-59852.59243
PM7_Dipole_Debye	8.04414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.926
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	463.21
PM7_COSMO_Volue_cubic_ang	602.66
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	10.926
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-7.344
PM7_Electronigativity_ev	7.344
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	7.528522613065326
OPENEYE_Name	4-ethyl-6-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-8-(morpholin-4-ium-4-ylmethyl)-1,4-benzoxazin-3-one
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)C[NH+]6CCOCC6
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1cn(c3c1cccc3)C)cc2C[NH+]1CCOCC1
InChI	1/C28H30N6O3/c1-3-34-25-15-20(14-19(27(25)37-18-26(34)35)16-33-10-12-36-13-11-33)30-28-29-9-8-23(31-28)22-17-32(2)24-7-5-4-6-21(22)24/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,29,30,31)/p+1/fC28H31N6O3/h30,33H/q+1
InChI_3D	1S/C28H30N6O3/c1-3-34-25-15-20(14-19(27(25)37-18-26(34)35)16-33-10-12-36-13-11-33)30-28-29-9-8-23(31-28)22-17-32(2)24-7-5-4-6-21(22)24/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,29,30,31)/p+1
AuxInfo	1/1/N:25,26,28,1,2,3,4,5,8,21,22,23,24,6,7,27,9,20,12,15,10,11,17,13,14,19,16,18,29,34,30,31,33,32,35,37,36/E:(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d3;d9s10;d6;d4s10;s7;s6d7;s12d14;s5s11;;;s19;;;s21;s22;;;s12;s25;s8d18;d17s18;s9s13s26;s14s19s28;s21s22s27;s15s18;d19;s16s20;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s34;s33;/rC:-6.5487,1.0467,0;-7.2185,.2964,0;-5.5696,.8401,0;-6.9092,-.6606,0;-3.4742,.9897,0;0,1.0056,0;.8679,-.4977,0;-2.606,1.4961,0;-4.4319,-1.5161,0;-5.2528,-.1084,0;-4.3309,-.514,0;.8679,1.5135,0;-5.9234,-.8597,0;1.7371,0,0;;1.7358,1.0056,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.5222,5.2019,0;1.8524,4.0879,0;1.1676,5.9725,0;2.4978,4.8586,0;2.6036,-2.4989,0;-5.8188,-2.6449,0;.8679,2.5135,0;2.6037,-1.4989,0;-1.7306,1.0024,0;-2.6003,-.5089,0;-5.416,-1.7296,0;2.6038,-.4989,0;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;2.1587,5.8048,0;-6.7045,1.5218,0;-7.7077,.3997,0;-5.2369,1.2133,0;-7.2422,-1.0336,0;-3.9087,1.2372,0;-.4337,1.2543,0;.8677,-.9977,0;-2.6096,1.996,0;-4.0589,-1.8491,0;3.6445,1.4777,0;3.966,.9214,0;.09,4.9506,0;.2001,5.5843,0;2.2854,3.8379,0;1.6809,3.6183,0;.7339,6.2213,0;1.3363,6.4432,0;2.9315,5.1073,0;2.8188,4.4753,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-6.2765,-2.4435,0;-5.3612,-2.8463,0;-6.0202,-3.1025,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-.8646,-1.0013,0;.3757,4.1757,0;
Duplicates	CHEMBL5185880_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185880_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185880_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185880_p7.sdf