CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107599_s0_p0 (8115)

Formula C₃₂H₄₄N₆O₄

MW 576.74

InChIKey VCRKDNXOGDJUAN-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.52

logP 5.4368

PSA 92.29

MR 177.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.63303

PM7_Total_Energy_ev -6821.97629

PM7_Electronic_Energy_ev -67721.68986

PM7_Dipole_Debye 7.06467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 610.93

PM7_COSMO_Volue_cubic_ang 711.79

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 2.9562880886426592

OPENEYE_Name ~{N}-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-[(1~{S},2~{S})-2-methyl-1-piperidyl]propoxy]quinazolin-4-yl]piperazine-1-carboxamide

SMILES c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OCCCN5CCCCC5C)OC)OC(C)C

Canonical_SMILES COc1cc2c(cc1OCCCN1CCCC[C@@H]1C)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C

InChI 1/C32H44N6O4/c1-23(2)42-26-11-9-25(10-12-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-7-14-36-13-6-5-8-24(36)3/h9-12,20-24H,5-8,13-19H2,1-4H3,(H,35,39)/f/h35H

InChI_3D 1S/C32H44N6O4/c1-23(2)42-26-11-9-25(10-12-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-7-14-36-13-6-5-8-24(36)3/h9-12,20-24H,5-8,13-19H2,1-4H3,(H,35,39)/t24-/m0/s1

AuxInfo 1/1/N:26,27,25,28,16,17,29,18,1,2,3,4,19,30,20,21,22,23,31,5,6,7,32,24,10,11,8,9,12,13,14,15,33,34,38,37,35,36,39,40,41,42/E:(1,2)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;s16;s16;s17;;;s20;s21;s18;s24;;;;;s29;s29;s26s27;d7s9;s7d14;s14s20s21;s15s22s23;s19s24s30;s10s15;d15;s12s28;s13s31;s11s32;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s38;/rC:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;1.7371,-8.7694,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;-.8873,8.2634,0;-.0184,7.7685,0;-1.7534,7.7634,0;-.0154,6.7633,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-1.7504,6.7582,0;-2.0934,5.8188,0;.0049,-10.7693,0;1.3709,-11.1354,0;-.8638,-1.5013,0;-.8734,3.503,0;-.8763,4.503,0;-.8704,2.5031,0;.871,-10.2694,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8814,6.253,0;1.7374,-5.759,0;3.4694,-5.7592,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7371,-9.7694,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-1.2095,8.6458,0;-.5674,8.6477,0;.1503,8.2391,0;.4744,7.6836,0;-2.2456,7.6756,0;-1.9249,8.2331,0;.4765,6.8525,0;.1588,6.2946,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-2.2429,6.8445,0;-1.6237,5.6474,0;-2.5631,5.9903,0;-2.2649,5.3492,0;.2549,-11.2023,0;-.245,-10.3363,0;-.4281,-11.0193,0;.9379,-11.3854,0;1.804,-10.8855,0;1.6209,-11.5685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3734,3.5045,0;-1.3734,3.5016,0;-1.3763,4.5016,0;-.3763,4.5045,0;-.3704,2.5045,0;-1.3704,2.5016,0;.621,-9.8363,0;1.3044,-5.509,0;

Duplicates CHEMBL107599_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p0.sdf

Formula	C₃₂H₄₄N₆O₄
MW	576.74
InChIKey	VCRKDNXOGDJUAN-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.52
logP	5.4368
PSA	92.29
MR	177.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.63303
PM7_Total_Energy_ev	-6821.97629
PM7_Electronic_Energy_ev	-67721.68986
PM7_Dipole_Debye	7.06467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	610.93
PM7_COSMO_Volue_cubic_ang	711.79
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	2.9562880886426592
OPENEYE_Name	~{N}-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-[(1~{S},2~{S})-2-methyl-1-piperidyl]propoxy]quinazolin-4-yl]piperazine-1-carboxamide
SMILES	c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OCCCN5CCCCC5C)OC)OC(C)C
Canonical_SMILES	COc1cc2c(cc1OCCCN1CCCC[C@@H]1C)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C
InChI	1/C32H44N6O4/c1-23(2)42-26-11-9-25(10-12-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-7-14-36-13-6-5-8-24(36)3/h9-12,20-24H,5-8,13-19H2,1-4H3,(H,35,39)/f/h35H
InChI_3D	1S/C32H44N6O4/c1-23(2)42-26-11-9-25(10-12-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-7-14-36-13-6-5-8-24(36)3/h9-12,20-24H,5-8,13-19H2,1-4H3,(H,35,39)/t24-/m0/s1
AuxInfo	1/1/N:26,27,25,28,16,17,29,18,1,2,3,4,19,30,20,21,22,23,31,5,6,7,32,24,10,11,8,9,12,13,14,15,33,34,38,37,35,36,39,40,41,42/E:(1,2)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;s16;s16;s17;;;s20;s21;s18;s24;;;;;s29;s29;s26s27;d7s9;s7d14;s14s20s21;s15s22s23;s19s24s30;s10s15;d15;s12s28;s13s31;s11s32;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s38;/rC:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;1.7371,-8.7694,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;-.8873,8.2634,0;-.0184,7.7685,0;-1.7534,7.7634,0;-.0154,6.7633,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-1.7504,6.7582,0;-2.0934,5.8188,0;.0049,-10.7693,0;1.3709,-11.1354,0;-.8638,-1.5013,0;-.8734,3.503,0;-.8763,4.503,0;-.8704,2.5031,0;.871,-10.2694,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8814,6.253,0;1.7374,-5.759,0;3.4694,-5.7592,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7371,-9.7694,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-1.2095,8.6458,0;-.5674,8.6477,0;.1503,8.2391,0;.4744,7.6836,0;-2.2456,7.6756,0;-1.9249,8.2331,0;.4765,6.8525,0;.1588,6.2946,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-2.2429,6.8445,0;-1.6237,5.6474,0;-2.5631,5.9903,0;-2.2649,5.3492,0;.2549,-11.2023,0;-.245,-10.3363,0;-.4281,-11.0193,0;.9379,-11.3854,0;1.804,-10.8855,0;1.6209,-11.5685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3734,3.5045,0;-1.3734,3.5016,0;-1.3763,4.5016,0;-.3763,4.5045,0;-.3704,2.5045,0;-1.3704,2.5016,0;.621,-9.8363,0;1.3044,-5.509,0;
Duplicates	CHEMBL107599_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p0.sdf