CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110265 (11094)

Formula C₃₀H₃₁N₇O₃

MW 537.62

InChIKey GHNCSULBJRZIGK-UKPSDQQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.82

logP 5.5219

PSA 127.68

MR 155.147

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.43097

PM7_Total_Energy_ev -6291.29805

PM7_Electronic_Energy_ev -60584.4328

PM7_Dipole_Debye 3.24659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 540.71

PM7_COSMO_Volue_cubic_ang 651.65

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.7902969249456593

OPENEYE_Name isobutyl ~{N}-[4-oxo-2-propyl-3-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]carbamate

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c(=O)c4cc(ccc4nc3CCC)NC(=O)OCC(C)C)c5nn[nH]n5

Canonical_SMILES CCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)NC(=O)OCC(C)C

InChI 1/C30H31N7O3/c1-4-7-27-32-26-15-14-22(31-30(39)40-18-19(2)3)16-25(26)29(38)37(27)17-20-10-12-21(13-11-20)23-8-5-6-9-24(23)28-33-35-36-34-28/h5-6,8-16,19H,4,7,17-18H2,1-3H3,(H,31,39)(H,33,34,35,36)/f/h31,35H

InChI_3D 1S/C30H31N7O3/c1-4-7-27-32-26-15-14-22(31-30(39)40-18-19(2)3)16-25(26)29(38)37(27)17-20-10-12-21(13-11-20)23-8-5-6-9-24(23)28-33-35-36-34-28/h5-6,8-16,19H,4,7,17-18H2,1-3H3,(H,31,39)(H,33,34,35,36)

AuxInfo 1/1/N:23,24,25,28,1,2,27,3,4,7,8,5,6,10,9,11,26,29,30,16,12,18,13,14,15,17,21,19,20,22,37,34,31,32,33,35,36,38,39,40/E:(2,3)(10,11)(12,13)(33,34)(35,36)/F:23,24,25,28,1,2,27,3,4,7,8,5,6,10,9,11,26,29,30,16,12,18,13,14,15,17,21,19,20,22,37,34,32,31,35,33,36,38,39,40/E:(2,3)(10,11)(12,13)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3s12;d4s13;s11;s7d8;s9d15;s10d11;s14;s15;;;;;;s16;s21;s23s27;;s24s25s29;s19;d19;d31;s17d21;s32s33;s20s21s26;s18s22;d20;d22;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s37;/rC:10.1984,-2.8732,0;10.2041,-3.8732,0;9.3323,-2.3732,0;9.3351,-4.3783,0;6.0831,-2.5056,0;6.9507,-1.0031,0;5.2126,-2.003,0;6.0802,-.5005,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;6.9478,-2.0032,0;8.4632,-2.8783,0;8.4602,-3.8834,0;1.7371,0,0;5.2068,-.9978,0;1.7358,1.0056,0;;7.5956,-4.3859,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8638,-1.5013,0;6.0711,2.5087,0;-2.7262,-4.004,0;-1.7247,-5.0025,0;4.3408,-.4978,0;4.3394,1.5082,0;5.2052,2.0084,0;-1.7277,-3.0025,0;-1.7262,-4.0025,0;6.6821,-3.979,0;7.497,-5.3815,0;6.0138,-4.7249,0;2.6012,1.5123,0;6.5147,-5.5923,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;.0029,-2,0;-1.7291,-2.0025,0;10.6306,-2.622,0;10.6382,-4.1213,0;9.3316,-1.8732,0;9.338,-4.8783,0;6.0838,-3.0056,0;7.3841,-.7538,0;4.7803,-2.2542,0;6.0818,-.0005,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;5.821,2.9416,0;6.3212,2.0758,0;6.504,2.7588,0;-2.7269,-3.504,0;-2.7255,-4.504,0;-3.2262,-4.0047,0;-2.2247,-5.0033,0;-1.2247,-5.0018,0;-1.724,-5.5025,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0892,1.9411,0;4.5895,1.0752,0;5.4554,1.5755,0;4.9551,2.4414,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-1.2262,-4.0018,0;6.3118,-6.0493,0;-1.2987,-.2519,0;

Duplicates CHEMBL110265

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110265.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110265.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110265.sdf

Formula	C₃₀H₃₁N₇O₃
MW	537.62
InChIKey	GHNCSULBJRZIGK-UKPSDQQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.82
logP	5.5219
PSA	127.68
MR	155.147
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.43097
PM7_Total_Energy_ev	-6291.29805
PM7_Electronic_Energy_ev	-60584.4328
PM7_Dipole_Debye	3.24659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	540.71
PM7_COSMO_Volue_cubic_ang	651.65
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.7902969249456593
OPENEYE_Name	isobutyl ~{N}-[4-oxo-2-propyl-3-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]carbamate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c(=O)c4cc(ccc4nc3CCC)NC(=O)OCC(C)C)c5nn[nH]n5
Canonical_SMILES	CCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)NC(=O)OCC(C)C
InChI	1/C30H31N7O3/c1-4-7-27-32-26-15-14-22(31-30(39)40-18-19(2)3)16-25(26)29(38)37(27)17-20-10-12-21(13-11-20)23-8-5-6-9-24(23)28-33-35-36-34-28/h5-6,8-16,19H,4,7,17-18H2,1-3H3,(H,31,39)(H,33,34,35,36)/f/h31,35H
InChI_3D	1S/C30H31N7O3/c1-4-7-27-32-26-15-14-22(31-30(39)40-18-19(2)3)16-25(26)29(38)37(27)17-20-10-12-21(13-11-20)23-8-5-6-9-24(23)28-33-35-36-34-28/h5-6,8-16,19H,4,7,17-18H2,1-3H3,(H,31,39)(H,33,34,35,36)
AuxInfo	1/1/N:23,24,25,28,1,2,27,3,4,7,8,5,6,10,9,11,26,29,30,16,12,18,13,14,15,17,21,19,20,22,37,34,31,32,33,35,36,38,39,40/E:(2,3)(10,11)(12,13)(33,34)(35,36)/F:23,24,25,28,1,2,27,3,4,7,8,5,6,10,9,11,26,29,30,16,12,18,13,14,15,17,21,19,20,22,37,34,32,31,35,33,36,38,39,40/E:(2,3)(10,11)(12,13)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3s12;d4s13;s11;s7d8;s9d15;s10d11;s14;s15;;;;;;s16;s21;s23s27;;s24s25s29;s19;d19;d31;s17d21;s32s33;s20s21s26;s18s22;d20;d22;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s37;/rC:10.1984,-2.8732,0;10.2041,-3.8732,0;9.3323,-2.3732,0;9.3351,-4.3783,0;6.0831,-2.5056,0;6.9507,-1.0031,0;5.2126,-2.003,0;6.0802,-.5005,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;6.9478,-2.0032,0;8.4632,-2.8783,0;8.4602,-3.8834,0;1.7371,0,0;5.2068,-.9978,0;1.7358,1.0056,0;;7.5956,-4.3859,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8638,-1.5013,0;6.0711,2.5087,0;-2.7262,-4.004,0;-1.7247,-5.0025,0;4.3408,-.4978,0;4.3394,1.5082,0;5.2052,2.0084,0;-1.7277,-3.0025,0;-1.7262,-4.0025,0;6.6821,-3.979,0;7.497,-5.3815,0;6.0138,-4.7249,0;2.6012,1.5123,0;6.5147,-5.5923,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;.0029,-2,0;-1.7291,-2.0025,0;10.6306,-2.622,0;10.6382,-4.1213,0;9.3316,-1.8732,0;9.338,-4.8783,0;6.0838,-3.0056,0;7.3841,-.7538,0;4.7803,-2.2542,0;6.0818,-.0005,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;5.821,2.9416,0;6.3212,2.0758,0;6.504,2.7588,0;-2.7269,-3.504,0;-2.7255,-4.504,0;-3.2262,-4.0047,0;-2.2247,-5.0033,0;-1.2247,-5.0018,0;-1.724,-5.5025,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0892,1.9411,0;4.5895,1.0752,0;5.4554,1.5755,0;4.9551,2.4414,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-1.2262,-4.0018,0;6.3118,-6.0493,0;-1.2987,-.2519,0;
Duplicates	CHEMBL110265
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110265.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110265.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110265.sdf