CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106201_s0_p0 (6514)

Formula C₃₃H₄₈N₄O₃

MW 548.77

InChIKey ZMJYFVOJSCCNSX-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.47

logP 6.0579

PSA 83.03

MR 175.617

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.58964

PM7_Total_Energy_ev -6332.08398

PM7_Electronic_Energy_ev -67758.54048

PM7_Dipole_Debye 3.85489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 559.96

PM7_COSMO_Volue_cubic_ang 688.62

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.306

PM7_Electronigativity_ev 4.306

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 2.3369846231409124

OPENEYE_Name 7-[5,5-dicyclohexyl-4-oxo-6-[(2~{R})-2-piperidyl]hexoxy]-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-2-one

SMILES c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)C(C4CCCCC4)(C5CCCCC5)CC6CCCCN6

Canonical_SMILES O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)C(C1CCCCC1)(C1CCCCC1)C[C@H]1CCCCN1

InChI 1/C33H48N4O3/c38-30(15-9-19-40-28-16-17-29-24(20-28)22-37-23-31(39)36-32(37)35-29)33(25-10-3-1-4-11-25,26-12-5-2-6-13-26)21-27-14-7-8-18-34-27/h16-17,20,25-27,34H,1-15,18-19,21-23H2,(H,35,36,39)/f/h36H

InChI_3D 1S/C33H48N4O3/c38-30(15-9-19-40-28-16-17-29-24(20-28)22-37-23-31(39)36-32(37)35-29)33(25-10-3-1-4-11-25,26-12-5-2-6-13-26)21-27-14-7-8-18-34-27/h16-17,20,25-27,34H,1-15,18-19,21-23H2,(H,35,36,39)/t27-/m1/s1

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,31,20,21,22,23,24,29,2,1,25,32,3,30,10,11,4,26,27,28,6,5,9,7,8,33,36,34,35,37,39,38,40/E:(1,2)(3,4,5,6)(10,11,12,13)(25,26)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s12;s12;s13;s13;;s18;s14;s15;s16;s17;s18;s19;s20s21;s22s23;s24;s9;s28;s29;s31;s9s26s27s30;s5d8;s7s8;s25s28;s8s10s11;d7;d9;s6s32;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s36;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-1.0316,-2.7926,0;-7.6141,-.221,0;-1.97,-3.1382,0;-.856,-1.8081,0;-6.6757,.1246,0;-7.7897,-1.2055,0;-4.6045,-5.9676,0;-5.591,-5.8035,0;-2.7407,-2.4928,0;-1.6267,-1.1627,0;-5.9051,-.5208,0;-7.0191,-1.851,0;-3.9647,-5.199,0;-5.9412,-4.8613,0;-2.5729,-1.5018,0;-6.0729,-1.5119,0;-4.3149,-4.2568,0;-3.4612,-.0043,0;-4.32,-2.5068,0;-2.5966,.4982,0;-1.732,1.0007,0;-4.3229,-1.5068,0;2.6037,-.4989,0;4.4307,-.3142,0;-5.305,-4.0832,0;3.4726,1.0054,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-.5316,-2.7926,0;-.9439,-3.2848,0;-8.1141,-.221,0;-7.7019,.2712,0;-1.7188,-3.5705,0;-2.3525,-3.4603,0;-.606,-1.3751,0;-.3864,-1.9796,0;-6.927,.5569,0;-6.2933,.4467,0;-8.0397,-1.6385,0;-8.2594,-1.0341,0;-4.17,-6.2151,0;-4.7718,-6.4388,0;-5.5866,-6.3035,0;-6.0827,-5.8942,0;-2.9894,-2.9265,0;-3.2113,-2.3241,0;-1.8754,-.7289,0;-1.2433,-.8417,0;-5.6563,-.0871,0;-5.4344,-.6896,0;-6.7704,-2.2847,0;-7.4025,-2.172,0;-3.5331,-4.9465,0;-3.6414,-5.5805,0;-6.372,-5.1151,0;-6.2667,-4.4818,0;-2.6592,-1.0093,0;-5.9866,-2.0044,0;-3.8229,-4.1676,0;-3.7124,.428,0;-3.2099,-.4366,0;-4.82,-2.5083,0;-3.82,-2.5054,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;-5.4792,-3.6145,0;

Duplicates CHEMBL106201_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106201_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106201_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106201_s0_p0.sdf

Formula	C₃₃H₄₈N₄O₃
MW	548.77
InChIKey	ZMJYFVOJSCCNSX-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.47
logP	6.0579
PSA	83.03
MR	175.617
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.58964
PM7_Total_Energy_ev	-6332.08398
PM7_Electronic_Energy_ev	-67758.54048
PM7_Dipole_Debye	3.85489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	559.96
PM7_COSMO_Volue_cubic_ang	688.62
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.306
PM7_Electronigativity_ev	4.306
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	2.3369846231409124
OPENEYE_Name	7-[5,5-dicyclohexyl-4-oxo-6-[(2~{R})-2-piperidyl]hexoxy]-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-2-one
SMILES	c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)C(C4CCCCC4)(C5CCCCC5)CC6CCCCN6
Canonical_SMILES	O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)C(C1CCCCC1)(C1CCCCC1)C[C@H]1CCCCN1
InChI	1/C33H48N4O3/c38-30(15-9-19-40-28-16-17-29-24(20-28)22-37-23-31(39)36-32(37)35-29)33(25-10-3-1-4-11-25,26-12-5-2-6-13-26)21-27-14-7-8-18-34-27/h16-17,20,25-27,34H,1-15,18-19,21-23H2,(H,35,36,39)/f/h36H
InChI_3D	1S/C33H48N4O3/c38-30(15-9-19-40-28-16-17-29-24(20-28)22-37-23-31(39)36-32(37)35-29)33(25-10-3-1-4-11-25,26-12-5-2-6-13-26)21-27-14-7-8-18-34-27/h16-17,20,25-27,34H,1-15,18-19,21-23H2,(H,35,36,39)/t27-/m1/s1
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,31,20,21,22,23,24,29,2,1,25,32,3,30,10,11,4,26,27,28,6,5,9,7,8,33,36,34,35,37,39,38,40/E:(1,2)(3,4,5,6)(10,11,12,13)(25,26)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s12;s12;s13;s13;;s18;s14;s15;s16;s17;s18;s19;s20s21;s22s23;s24;s9;s28;s29;s31;s9s26s27s30;s5d8;s7s8;s25s28;s8s10s11;d7;d9;s6s32;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s36;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-1.0316,-2.7926,0;-7.6141,-.221,0;-1.97,-3.1382,0;-.856,-1.8081,0;-6.6757,.1246,0;-7.7897,-1.2055,0;-4.6045,-5.9676,0;-5.591,-5.8035,0;-2.7407,-2.4928,0;-1.6267,-1.1627,0;-5.9051,-.5208,0;-7.0191,-1.851,0;-3.9647,-5.199,0;-5.9412,-4.8613,0;-2.5729,-1.5018,0;-6.0729,-1.5119,0;-4.3149,-4.2568,0;-3.4612,-.0043,0;-4.32,-2.5068,0;-2.5966,.4982,0;-1.732,1.0007,0;-4.3229,-1.5068,0;2.6037,-.4989,0;4.4307,-.3142,0;-5.305,-4.0832,0;3.4726,1.0054,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-.5316,-2.7926,0;-.9439,-3.2848,0;-8.1141,-.221,0;-7.7019,.2712,0;-1.7188,-3.5705,0;-2.3525,-3.4603,0;-.606,-1.3751,0;-.3864,-1.9796,0;-6.927,.5569,0;-6.2933,.4467,0;-8.0397,-1.6385,0;-8.2594,-1.0341,0;-4.17,-6.2151,0;-4.7718,-6.4388,0;-5.5866,-6.3035,0;-6.0827,-5.8942,0;-2.9894,-2.9265,0;-3.2113,-2.3241,0;-1.8754,-.7289,0;-1.2433,-.8417,0;-5.6563,-.0871,0;-5.4344,-.6896,0;-6.7704,-2.2847,0;-7.4025,-2.172,0;-3.5331,-4.9465,0;-3.6414,-5.5805,0;-6.372,-5.1151,0;-6.2667,-4.4818,0;-2.6592,-1.0093,0;-5.9866,-2.0044,0;-3.8229,-4.1676,0;-3.7124,.428,0;-3.2099,-.4366,0;-4.82,-2.5083,0;-3.82,-2.5054,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;-5.4792,-3.6145,0;
Duplicates	CHEMBL106201_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106201_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106201_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106201_s0_p0.sdf