CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194679_p0 (2537308)

Formula C₃₀H₃₅N₇O₃

MW 541.65

InChIKey IOQHERPFVRHLIL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.43

logP 4.7796

PSA 97.64

MR 162.648

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.40091

PM7_Total_Energy_ev -6345.37785

PM7_Electronic_Energy_ev -66527.11941

PM7_Dipole_Debye 4.0556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 513.48

PM7_COSMO_Volue_cubic_ang 652.94

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 2.8342823229613736

OPENEYE_Name 4-ethyl-6-[[4-(3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-8-(morpholinomethyl)-1,4-benzoxazin-3-one

SMILES c1cc2c(cc1c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)CN6CCOCC6)n(c(n2)C)C(C)C

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc3c(c1)n(C(C)C)c(n3)C)cc2CN1CCOCC1

InChI 1/C30H35N7O3/c1-5-36-27-16-23(14-22(29(27)40-18-28(36)38)17-35-10-12-39-13-11-35)33-30-31-9-8-24(34-30)21-6-7-25-26(15-21)37(19(2)3)20(4)32-25/h6-9,14-16,19H,5,10-13,17-18H2,1-4H3,(H,31,33,34)/f/h33H

InChI_3D 1S/C30H35N7O3/c1-5-36-27-16-23(14-22(29(27)40-18-28(36)38)17-35-10-12-39-13-11-35)33-30-31-9-8-24(34-30)21-6-7-25-26(15-21)37(19(2)3)20(4)32-25/h6-9,14-16,19H,5,10-13,17-18H2,1-4H3,(H,31,33,34)

AuxInfo 1/1/N:25,26,27,24,29,1,2,3,7,20,21,22,23,5,4,6,28,19,30,16,8,9,13,15,10,11,12,18,14,17,31,32,37,33,36,35,34,38,40,39/E:(2,3)(10,11)(12,13)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;d5;s2;s4d10;s6;s5d6;s9d12;s3s8;;;;s18;;;s20;s21;s16;;;;s9;s25;s26s27;s7d17;s10d16;d15s17;s11s16s30;s12s18s29;s20s21s28;s13s17;d18;s14s19;s22s23;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s37;/rC:-5.2027,-.0124,0;-6.0672,-.5164,0;-3.4742,.9897,0;-4.3236,-1.5197,0;0,1.0056,0;.8679,-.4977,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;-6.0697,-1.5164,0;-5.1968,-2.0187,0;1.7371,0,0;;1.7358,1.0056,0;-3.4671,-.0102,0;-6.4062,-3.1108,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.0004,4.011,0;1.7354,4.011,0;.0004,5.0162,0;1.7354,5.0162,0;-6.9049,-3.9776,0;2.6036,-2.4989,0;-4.0646,-4.4884,0;-3.9925,-3.076,0;.8679,2.5135,0;2.6037,-1.4989,0;-4.7347,-3.7462,0;-1.7306,1.0024,0;-6.8172,-2.1913,0;-2.6003,-.5089,0;-5.4049,-3.004,0;2.6038,-.4989,0;.8679,3.5135,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;.8679,5.5239,0;-5.2041,.4876,0;-6.5004,-.2668,0;-3.9087,1.2372,0;-3.8903,-1.769,0;-.4337,1.2543,0;.8677,-.9977,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;-.1697,3.5408,0;-.4921,4.0973,0;2.2279,4.0973,0;1.9055,3.5408,0;-.4918,4.9284,0;-.1725,5.4854,0;1.9083,5.4854,0;2.2276,4.9284,0;-6.4715,-4.2269,0;-7.3383,-3.7282,0;-7.1543,-4.411,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-3.6935,-4.1533,0;-4.4357,-4.8235,0;-3.7295,-4.8595,0;-4.3276,-2.7049,0;-3.6575,-3.4471,0;-3.6214,-2.7409,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-5.1058,-4.0813,0;-.8646,-1.0013,0;

Duplicates CHEMBL5194679_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p0.sdf

Formula	C₃₀H₃₅N₇O₃
MW	541.65
InChIKey	IOQHERPFVRHLIL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.43
logP	4.7796
PSA	97.64
MR	162.648
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.40091
PM7_Total_Energy_ev	-6345.37785
PM7_Electronic_Energy_ev	-66527.11941
PM7_Dipole_Debye	4.0556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	513.48
PM7_COSMO_Volue_cubic_ang	652.94
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	2.8342823229613736
OPENEYE_Name	4-ethyl-6-[[4-(3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-8-(morpholinomethyl)-1,4-benzoxazin-3-one
SMILES	c1cc2c(cc1c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)CN6CCOCC6)n(c(n2)C)C(C)C
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc3c(c1)n(C(C)C)c(n3)C)cc2CN1CCOCC1
InChI	1/C30H35N7O3/c1-5-36-27-16-23(14-22(29(27)40-18-28(36)38)17-35-10-12-39-13-11-35)33-30-31-9-8-24(34-30)21-6-7-25-26(15-21)37(19(2)3)20(4)32-25/h6-9,14-16,19H,5,10-13,17-18H2,1-4H3,(H,31,33,34)/f/h33H
InChI_3D	1S/C30H35N7O3/c1-5-36-27-16-23(14-22(29(27)40-18-28(36)38)17-35-10-12-39-13-11-35)33-30-31-9-8-24(34-30)21-6-7-25-26(15-21)37(19(2)3)20(4)32-25/h6-9,14-16,19H,5,10-13,17-18H2,1-4H3,(H,31,33,34)
AuxInfo	1/1/N:25,26,27,24,29,1,2,3,7,20,21,22,23,5,4,6,28,19,30,16,8,9,13,15,10,11,12,18,14,17,31,32,37,33,36,35,34,38,40,39/E:(2,3)(10,11)(12,13)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;d5;s2;s4d10;s6;s5d6;s9d12;s3s8;;;;s18;;;s20;s21;s16;;;;s9;s25;s26s27;s7d17;s10d16;d15s17;s11s16s30;s12s18s29;s20s21s28;s13s17;d18;s14s19;s22s23;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s37;/rC:-5.2027,-.0124,0;-6.0672,-.5164,0;-3.4742,.9897,0;-4.3236,-1.5197,0;0,1.0056,0;.8679,-.4977,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;-6.0697,-1.5164,0;-5.1968,-2.0187,0;1.7371,0,0;;1.7358,1.0056,0;-3.4671,-.0102,0;-6.4062,-3.1108,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.0004,4.011,0;1.7354,4.011,0;.0004,5.0162,0;1.7354,5.0162,0;-6.9049,-3.9776,0;2.6036,-2.4989,0;-4.0646,-4.4884,0;-3.9925,-3.076,0;.8679,2.5135,0;2.6037,-1.4989,0;-4.7347,-3.7462,0;-1.7306,1.0024,0;-6.8172,-2.1913,0;-2.6003,-.5089,0;-5.4049,-3.004,0;2.6038,-.4989,0;.8679,3.5135,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;.8679,5.5239,0;-5.2041,.4876,0;-6.5004,-.2668,0;-3.9087,1.2372,0;-3.8903,-1.769,0;-.4337,1.2543,0;.8677,-.9977,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;-.1697,3.5408,0;-.4921,4.0973,0;2.2279,4.0973,0;1.9055,3.5408,0;-.4918,4.9284,0;-.1725,5.4854,0;1.9083,5.4854,0;2.2276,4.9284,0;-6.4715,-4.2269,0;-7.3383,-3.7282,0;-7.1543,-4.411,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-3.6935,-4.1533,0;-4.4357,-4.8235,0;-3.7295,-4.8595,0;-4.3276,-2.7049,0;-3.6575,-3.4471,0;-3.6214,-2.7409,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-5.1058,-4.0813,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5194679_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p0.sdf