CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107599_s0_p7 (8116)

Formula C₃₂H₄₅N₆O₄

MW 577.75

InChIKey VCRKDNXOGDJUAN-UZPOMUEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.52

logP 5.651

PSA 93.49

MR 178.419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.82693

PM7_Total_Energy_ev -6829.29355

PM7_Electronic_Energy_ev -68051.11089

PM7_Dipole_Debye 42.27193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -3.656

PM7_COSMO_Area_square_ang 615.82

PM7_COSMO_Volue_cubic_ang 714.9

PM7_Electron_Affinity_ev 3.656

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 5.624

PM7_Global_Hardness_ev 2.812

PM7_Global_Softness_ev 0.35561877667140823

PM7_Chemical_Potential_ev -6.468

PM7_Electronigativity_ev 6.468

PM7_Back_Donation_Energy_ev -0.703

PM7_Electrophilicity_ev 7.438660028449502

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

SMILES c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OCCC[NH+]5CCCCC5C)OC)OC(C)C

Canonical_SMILES COc1cc2c(cc1OCCC[N@@H+]1CCCC[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)/p+1/fC32H45N6O4/h35-36H/q+1

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)/p+1/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;-6.9543,-.5368,0;-6.3145,.2317,0;-6.6141,-1.4772,0;-5.3244,.0581,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-5.624,-1.6508,0;-4.1111,-2.5303,0;.0049,-10.7693,0;1.3709,-11.1354,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;.871,-10.2694,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-4.9741,-.884,0;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;-7.3873,-.7868,0;-7.2764,-.1544,0;-6.7482,.4805,0;-6.1444,.7019,0;-6.6141,-1.9772,0;-7.1066,-1.5636,0;-5.3258,.5581,0;-4.8324,.1474,0;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;-5.7955,-2.1205,0;-3.8598,-2.098,0;-4.3623,-2.9626,0;-3.6788,-2.7816,0;.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;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;.621,-9.8363,0;1.3044,-5.509,0;-4.6531,-1.2674,0;

Duplicates CHEMBL107599_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p7.sdf

Formula	C₃₂H₄₅N₆O₄
MW	577.75
InChIKey	VCRKDNXOGDJUAN-UZPOMUEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.52
logP	5.651
PSA	93.49
MR	178.419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.82693
PM7_Total_Energy_ev	-6829.29355
PM7_Electronic_Energy_ev	-68051.11089
PM7_Dipole_Debye	42.27193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-3.656
PM7_COSMO_Area_square_ang	615.82
PM7_COSMO_Volue_cubic_ang	714.9
PM7_Electron_Affinity_ev	3.656
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	5.624
PM7_Global_Hardness_ev	2.812
PM7_Global_Softness_ev	0.35561877667140823
PM7_Chemical_Potential_ev	-6.468
PM7_Electronigativity_ev	6.468
PM7_Back_Donation_Energy_ev	-0.703
PM7_Electrophilicity_ev	7.438660028449502
OPENEYE_Name	~{N}-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-[(1~{S},2~{S})-2-methylpiperidin-1-ium-1-yl]propoxy]quinazolin-4-yl]piperazine-1-carboxamide
SMILES	c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OCCC[NH+]5CCCCC5C)OC)OC(C)C
Canonical_SMILES	COc1cc2c(cc1OCCC[N@@H+]1CCCC[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)/p+1/fC32H45N6O4/h35-36H/q+1
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)/p+1/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;-6.9543,-.5368,0;-6.3145,.2317,0;-6.6141,-1.4772,0;-5.3244,.0581,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-5.624,-1.6508,0;-4.1111,-2.5303,0;.0049,-10.7693,0;1.3709,-11.1354,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;.871,-10.2694,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-4.9741,-.884,0;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;-7.3873,-.7868,0;-7.2764,-.1544,0;-6.7482,.4805,0;-6.1444,.7019,0;-6.6141,-1.9772,0;-7.1066,-1.5636,0;-5.3258,.5581,0;-4.8324,.1474,0;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;-5.7955,-2.1205,0;-3.8598,-2.098,0;-4.3623,-2.9626,0;-3.6788,-2.7816,0;.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;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;.621,-9.8363,0;1.3044,-5.509,0;-4.6531,-1.2674,0;
Duplicates	CHEMBL107599_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107599_s0_p7.sdf