CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108981 (9617)

Formula C₃₇H₃₇N₇O₃

MW 627.74

InChIKey BLKGBLIWUFMXLD-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.73

logP 7.0436

PSA 118.89

MR 184.536

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.68175

PM7_Total_Energy_ev -7231.46681

PM7_Electronic_Energy_ev -80191.75358

PM7_Dipole_Debye 5.19618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 602.61

PM7_COSMO_Volue_cubic_ang 777.7

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 2.775121015807204

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

SMILES c1ccc(cc1)CN(c2ccc3c(c2)c(=O)n(c(n3)CCC)Cc4ccc(cc4)c5ccccc5c6nn[nH]n6)C(=O)OCC(C)C

Canonical_SMILES CCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)N(C(=O)OCC(C)C)Cc1ccccc1

InChI 1/C37H37N7O3/c1-4-10-34-38-33-20-19-29(43(37(46)47-24-25(2)3)22-26-11-6-5-7-12-26)21-32(33)36(45)44(34)23-27-15-17-28(18-16-27)30-13-8-9-14-31(30)35-39-41-42-40-35/h5-9,11-21,25H,4,10,22-24H2,1-3H3,(H,39,40,41,42)/f/h41H

InChI_3D 1S/C37H37N7O3/c1-4-10-34-38-33-20-19-29(43(37(46)47-24-25(2)3)22-26-11-6-5-7-12-26)21-32(33)36(45)44(34)23-27-15-17-28(18-16-27)30-13-8-9-14-31(30)35-39-41-42-40-35/h5-9,11-21,25H,4,10,22-24H2,1-3H3,(H,39,40,41,42)

AuxInfo 1/1/N:29,30,31,35,1,4,5,2,3,34,10,11,6,7,12,13,8,9,15,14,16,33,32,36,37,22,21,17,24,18,19,20,23,27,25,26,28,41,38,39,40,42,44,43,45,46,47/E:(2,3)(6,7)(11,12)(15,16)(17,18)(39,40)(41,42)/F:29,30,31,35,1,4,5,2,3,34,10,11,6,7,12,13,8,9,15,14,16,33,32,36,37,22,21,17,24,18,19,20,23,27,25,26,28,41,39,38,42,40,44,43,45,46,47/E:(2,3)(6,7)(11,12)(15,16)(17,18)/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;;d14;;s8d9;d6s17;d7s18;s16;s12d13;d10s11;s14d20;s15d16;s19;s20;;;;;;s21;s22;s27;s29s34;;s30s31s36;s25;d25;d38;s23d27;s39s40;s26s27s32;s24s28s33;d26;d28;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s42;/rC:-4.3413,1.4988,0;10.1984,-2.8732,0;10.2041,-3.8732,0;-4.3428,.4988,0;-3.4775,2.0026,0;9.3323,-2.3732,0;9.3351,-4.3783,0;6.0831,-2.5056,0;6.9507,-1.0031,0;-3.4715,-.0025,0;-2.6062,1.5013,0;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;-2.5988,.4962,0;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;-1.732,-.0025,0;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;-4.7747,1.7482,0;10.6306,-2.622,0;10.6382,-4.1213,0;-4.7758,.2488,0;-3.4789,2.5026,0;9.3316,-1.8732,0;9.338,-4.8783,0;6.0838,-3.0056,0;7.3841,-.7538,0;-3.4723,-.5025,0;-2.1743,1.7532,0;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;-1.9814,-.4359,0;-1.4827,.4308,0;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;

Duplicates CHEMBL108981

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108981.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108981.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108981.sdf

Formula	C₃₇H₃₇N₇O₃
MW	627.74
InChIKey	BLKGBLIWUFMXLD-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.73
logP	7.0436
PSA	118.89
MR	184.536
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.68175
PM7_Total_Energy_ev	-7231.46681
PM7_Electronic_Energy_ev	-80191.75358
PM7_Dipole_Debye	5.19618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	602.61
PM7_COSMO_Volue_cubic_ang	777.7
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	2.775121015807204
OPENEYE_Name	isobutyl ~{N}-benzyl-~{N}-[4-oxo-2-propyl-3-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]carbamate
SMILES	c1ccc(cc1)CN(c2ccc3c(c2)c(=O)n(c(n3)CCC)Cc4ccc(cc4)c5ccccc5c6nn[nH]n6)C(=O)OCC(C)C
Canonical_SMILES	CCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)N(C(=O)OCC(C)C)Cc1ccccc1
InChI	1/C37H37N7O3/c1-4-10-34-38-33-20-19-29(43(37(46)47-24-25(2)3)22-26-11-6-5-7-12-26)21-32(33)36(45)44(34)23-27-15-17-28(18-16-27)30-13-8-9-14-31(30)35-39-41-42-40-35/h5-9,11-21,25H,4,10,22-24H2,1-3H3,(H,39,40,41,42)/f/h41H
InChI_3D	1S/C37H37N7O3/c1-4-10-34-38-33-20-19-29(43(37(46)47-24-25(2)3)22-26-11-6-5-7-12-26)21-32(33)36(45)44(34)23-27-15-17-28(18-16-27)30-13-8-9-14-31(30)35-39-41-42-40-35/h5-9,11-21,25H,4,10,22-24H2,1-3H3,(H,39,40,41,42)
AuxInfo	1/1/N:29,30,31,35,1,4,5,2,3,34,10,11,6,7,12,13,8,9,15,14,16,33,32,36,37,22,21,17,24,18,19,20,23,27,25,26,28,41,38,39,40,42,44,43,45,46,47/E:(2,3)(6,7)(11,12)(15,16)(17,18)(39,40)(41,42)/F:29,30,31,35,1,4,5,2,3,34,10,11,6,7,12,13,8,9,15,14,16,33,32,36,37,22,21,17,24,18,19,20,23,27,25,26,28,41,39,38,42,40,44,43,45,46,47/E:(2,3)(6,7)(11,12)(15,16)(17,18)/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;;d14;;s8d9;d6s17;d7s18;s16;s12d13;d10s11;s14d20;s15d16;s19;s20;;;;;;s21;s22;s27;s29s34;;s30s31s36;s25;d25;d38;s23d27;s39s40;s26s27s32;s24s28s33;d26;d28;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s42;/rC:-4.3413,1.4988,0;10.1984,-2.8732,0;10.2041,-3.8732,0;-4.3428,.4988,0;-3.4775,2.0026,0;9.3323,-2.3732,0;9.3351,-4.3783,0;6.0831,-2.5056,0;6.9507,-1.0031,0;-3.4715,-.0025,0;-2.6062,1.5013,0;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;-2.5988,.4962,0;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;-1.732,-.0025,0;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;-4.7747,1.7482,0;10.6306,-2.622,0;10.6382,-4.1213,0;-4.7758,.2488,0;-3.4789,2.5026,0;9.3316,-1.8732,0;9.338,-4.8783,0;6.0838,-3.0056,0;7.3841,-.7538,0;-3.4723,-.5025,0;-2.1743,1.7532,0;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;-1.9814,-.4359,0;-1.4827,.4308,0;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;
Duplicates	CHEMBL108981
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108981.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108981.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108981.sdf