CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108190 (8752)

Formula C₃₆H₂₇N₇O₄

MW 621.65

InChIKey PWPRVHILSMCPLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.16

logP 5.425

PSA 129.01

MR 176.358

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.01291

PM7_Total_Energy_ev -7266.49967

PM7_Electronic_Energy_ev -75127.14127

PM7_Dipole_Debye 7.44346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 589.47

PM7_COSMO_Volue_cubic_ang 727.3

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 2.914572454308094

OPENEYE_Name ~{N}-[2-(2-furyl)-2-oxo-ethyl]-~{N}-[3-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]-4-oxo-quinazolin-6-yl]benzamide

SMILES c1ccc(cc1)C(=O)N(c2ccc3c(c2)c(=O)n(cn3)Cc4ccc(cc4)c5ccccc5c6nnnn6C)CC(=O)c7ccco7

Canonical_SMILES O=C(c1ccco1)CN(C(=O)c1ccccc1)c1ccc2c(c1)c(=O)n(cn2)Cc1ccc(cc1)c1ccccc1c1nnnn1C

InChI 1/C36H27N7O4/c1-41-34(38-39-40-41)29-11-6-5-10-28(29)25-15-13-24(14-16-25)21-42-23-37-31-18-17-27(20-30(31)36(42)46)43(22-32(44)33-12-7-19-47-33)35(45)26-8-3-2-4-9-26/h2-20,23H,21-22H2,1H3

InChI_3D 1S/C36H27N7O4/c1-41-34(38-39-40-41)29-11-6-5-10-28(29)25-15-13-24(14-16-25)21-42-23-37-31-18-17-27(20-30(31)36(42)46)43(22-32(44)33-12-7-19-47-33)35(45)26-8-3-2-4-9-26/h2-20,23H,21-22H2,1H3

AuxInfo 1/0/N:34,1,4,5,2,3,6,11,12,7,8,17,13,14,9,10,16,15,19,18,35,36,30,25,20,24,27,21,22,23,26,33,28,29,32,31,40,37,38,39,41,42,43,46,45,44,47/E:(3,4)(8,9)(13,14)(15,16)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;;s4;d5;d9;s10;;d15;s6;;d6;s9d10;d7s20;d8s21;s18;d11s12;s13d14;s15d23;s16d18;d17;s22;;s23;s24;s28;;s25;s33;d29;s37;d38;s26d30;s29s34s39;s30s31s35;s27s32s36;d31;d32;d33;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s34;s34;s34;s35;s35;s36;s36;/rC:-4.9859,-1.8875,0;9.5489,-2.4982,0;9.5546,-3.4982,0;-4.1206,-2.3888,0;-4.9903,-.8875,0;1.0912,-4.204,0;8.6828,-1.9981,0;8.6856,-4.0033,0;6.0831,-2.5056,0;6.9507,-1.0031,0;-3.2508,-1.8849,0;-4.1205,-.3836,0;5.2126,-2.003,0;6.0802,-.5005,0;.8679,1.5135,0;0,1.0056,0;.1115,-3.9958,0;.8679,-.4977,0;1.5888,-3.3367,0;6.9478,-2.0032,0;7.8137,-2.5032,0;7.8107,-3.5084,0;1.7371,0,0;-3.2463,-.8798,0;5.2068,-.9978,0;1.7358,1.0056,0;;.0044,-3,0;6.2977,-4.3877,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.732,-.0025,0;-.8624,-2.5013,0;6.9448,-6.0495,0;4.3408,-.4978,0;-.8638,-1.5013,0;5.3842,-3.9808,0;4.7159,-4.7267,0;5.2168,-5.5941,0;2.6012,1.5123,0;6.1991,-5.3833,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;-1.7335,.9975,0;-1.7277,-3.0025,0;.9219,-2.591,0;-5.4185,-2.1381,0;9.9812,-2.2469,0;9.9887,-3.7463,0;-4.1206,-2.8888,0;-5.424,-.6387,0;1.2952,-4.6605,0;8.6821,-1.4981,0;8.6885,-4.5033,0;6.0838,-3.0056,0;7.3841,-.7538,0;-2.8181,-2.1355,0;-4.1227,.1164,0;4.7803,-2.2542,0;6.0818,-.0005,0;.8679,2.0135,0;-.4337,1.2543,0;-.2596,-4.3309,0;.8677,-.9977,0;2.0861,-3.2846,0;3.9064,1.258,0;6.6118,-6.4224,0;7.2779,-5.6766,0;7.3177,-6.3826,0;4.0908,-.9308,0;4.5908,-.0648,0;-1.3638,-1.502,0;-.3638,-1.5005,0;

Duplicates CHEMBL108190

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108190.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108190.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108190.sdf

Formula	C₃₆H₂₇N₇O₄
MW	621.65
InChIKey	PWPRVHILSMCPLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.16
logP	5.425
PSA	129.01
MR	176.358
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.01291
PM7_Total_Energy_ev	-7266.49967
PM7_Electronic_Energy_ev	-75127.14127
PM7_Dipole_Debye	7.44346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	589.47
PM7_COSMO_Volue_cubic_ang	727.3
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	2.914572454308094
OPENEYE_Name	~{N}-[2-(2-furyl)-2-oxo-ethyl]-~{N}-[3-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]-4-oxo-quinazolin-6-yl]benzamide
SMILES	c1ccc(cc1)C(=O)N(c2ccc3c(c2)c(=O)n(cn3)Cc4ccc(cc4)c5ccccc5c6nnnn6C)CC(=O)c7ccco7
Canonical_SMILES	O=C(c1ccco1)CN(C(=O)c1ccccc1)c1ccc2c(c1)c(=O)n(cn2)Cc1ccc(cc1)c1ccccc1c1nnnn1C
InChI	1/C36H27N7O4/c1-41-34(38-39-40-41)29-11-6-5-10-28(29)25-15-13-24(14-16-25)21-42-23-37-31-18-17-27(20-30(31)36(42)46)43(22-32(44)33-12-7-19-47-33)35(45)26-8-3-2-4-9-26/h2-20,23H,21-22H2,1H3
InChI_3D	1S/C36H27N7O4/c1-41-34(38-39-40-41)29-11-6-5-10-28(29)25-15-13-24(14-16-25)21-42-23-37-31-18-17-27(20-30(31)36(42)46)43(22-32(44)33-12-7-19-47-33)35(45)26-8-3-2-4-9-26/h2-20,23H,21-22H2,1H3
AuxInfo	1/0/N:34,1,4,5,2,3,6,11,12,7,8,17,13,14,9,10,16,15,19,18,35,36,30,25,20,24,27,21,22,23,26,33,28,29,32,31,40,37,38,39,41,42,43,46,45,44,47/E:(3,4)(8,9)(13,14)(15,16)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;;s4;d5;d9;s10;;d15;s6;;d6;s9d10;d7s20;d8s21;s18;d11s12;s13d14;s15d23;s16d18;d17;s22;;s23;s24;s28;;s25;s33;d29;s37;d38;s26d30;s29s34s39;s30s31s35;s27s32s36;d31;d32;d33;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s34;s34;s34;s35;s35;s36;s36;/rC:-4.9859,-1.8875,0;9.5489,-2.4982,0;9.5546,-3.4982,0;-4.1206,-2.3888,0;-4.9903,-.8875,0;1.0912,-4.204,0;8.6828,-1.9981,0;8.6856,-4.0033,0;6.0831,-2.5056,0;6.9507,-1.0031,0;-3.2508,-1.8849,0;-4.1205,-.3836,0;5.2126,-2.003,0;6.0802,-.5005,0;.8679,1.5135,0;0,1.0056,0;.1115,-3.9958,0;.8679,-.4977,0;1.5888,-3.3367,0;6.9478,-2.0032,0;7.8137,-2.5032,0;7.8107,-3.5084,0;1.7371,0,0;-3.2463,-.8798,0;5.2068,-.9978,0;1.7358,1.0056,0;;.0044,-3,0;6.2977,-4.3877,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.732,-.0025,0;-.8624,-2.5013,0;6.9448,-6.0495,0;4.3408,-.4978,0;-.8638,-1.5013,0;5.3842,-3.9808,0;4.7159,-4.7267,0;5.2168,-5.5941,0;2.6012,1.5123,0;6.1991,-5.3833,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;-1.7335,.9975,0;-1.7277,-3.0025,0;.9219,-2.591,0;-5.4185,-2.1381,0;9.9812,-2.2469,0;9.9887,-3.7463,0;-4.1206,-2.8888,0;-5.424,-.6387,0;1.2952,-4.6605,0;8.6821,-1.4981,0;8.6885,-4.5033,0;6.0838,-3.0056,0;7.3841,-.7538,0;-2.8181,-2.1355,0;-4.1227,.1164,0;4.7803,-2.2542,0;6.0818,-.0005,0;.8679,2.0135,0;-.4337,1.2543,0;-.2596,-4.3309,0;.8677,-.9977,0;2.0861,-3.2846,0;3.9064,1.258,0;6.6118,-6.4224,0;7.2779,-5.6766,0;7.3177,-6.3826,0;4.0908,-.9308,0;4.5908,-.0648,0;-1.3638,-1.502,0;-.3638,-1.5005,0;
Duplicates	CHEMBL108190
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108190.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108190.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108190.sdf