CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194679_p7 (2537309)

Formula C₃₀H₃₆N₇O₃

MW 542.66

InChIKey IOQHERPFVRHLIL-KPGALCKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.43

logP 4.9938

PSA 98.84

MR 163.61

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.05126

PM7_Total_Energy_ev -6352.80149

PM7_Electronic_Energy_ev -66700.78476

PM7_Dipole_Debye 21.41711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.64

PM7_LUMO_Energy_ev -3.839

PM7_COSMO_Area_square_ang 516.06

PM7_COSMO_Volue_cubic_ang 661.16

PM7_Electron_Affinity_ev 3.839

PM7_Ionization_Energy_ev 10.64

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -7.2395

PM7_Electronigativity_ev 7.2395

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 7.706272643728863

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

SMILES c1cc2c(cc1c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)C[NH+]6CCOCC6)n(c(n2)C)C(C)C

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc3c(c1)n(C(C)C)c(n3)C)cc2C[NH+]1CCOCC1

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)/p+1/fC30H36N7O3/h33,35H/q+1

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)/p+1

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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;.5222,5.2019,0;1.8524,4.0879,0;1.1676,5.9725,0;2.4978,4.8586,0;-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;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;2.1587,5.8048,0;-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;.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;-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;-4.4357,-4.8235,0;-3.6935,-4.1533,0;-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;.3757,4.1757,0;

Duplicates CHEMBL5194679_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p7.sdf

Formula	C₃₀H₃₆N₇O₃
MW	542.66
InChIKey	IOQHERPFVRHLIL-KPGALCKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.43
logP	4.9938
PSA	98.84
MR	163.61
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.05126
PM7_Total_Energy_ev	-6352.80149
PM7_Electronic_Energy_ev	-66700.78476
PM7_Dipole_Debye	21.41711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.64
PM7_LUMO_Energy_ev	-3.839
PM7_COSMO_Area_square_ang	516.06
PM7_COSMO_Volue_cubic_ang	661.16
PM7_Electron_Affinity_ev	3.839
PM7_Ionization_Energy_ev	10.64
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-7.2395
PM7_Electronigativity_ev	7.2395
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	7.706272643728863
OPENEYE_Name	4-ethyl-6-[[4-(3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-8-(morpholin-4-ium-4-ylmethyl)-1,4-benzoxazin-3-one
SMILES	c1cc2c(cc1c3ccnc(n3)Nc4cc(c5c(c4)N(C(=O)CO5)CC)C[NH+]6CCOCC6)n(c(n2)C)C(C)C
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc3c(c1)n(C(C)C)c(n3)C)cc2C[NH+]1CCOCC1
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)/p+1/fC30H36N7O3/h33,35H/q+1
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)/p+1
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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;.5222,5.2019,0;1.8524,4.0879,0;1.1676,5.9725,0;2.4978,4.8586,0;-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;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;2.1587,5.8048,0;-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;.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;-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;-4.4357,-4.8235,0;-3.6935,-4.1533,0;-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;.3757,4.1757,0;
Duplicates	CHEMBL5194679_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194679_p7.sdf