CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191615_p7 (2533952)

Formula C₂₇H₄₂N₆O₃

MW 498.67

InChIKey JBMUWBUCVSKHLE-OKJHBVMUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.3625

PSA 94.25

MR 154.284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.80517

PM7_Total_Energy_ev -5871.93944

PM7_Electronic_Energy_ev -59672.76449

PM7_Dipole_Debye 13.05244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.886

PM7_LUMO_Energy_ev -5.364

PM7_COSMO_Area_square_ang 519.02

PM7_COSMO_Volue_cubic_ang 632.92

PM7_Electron_Affinity_ev 5.364

PM7_Ionization_Energy_ev 12.886

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -9.125

PM7_Electronigativity_ev 9.125

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 11.069612470087742

OPENEYE_Name ~{N}-[4-[(1-isopropylpiperidin-1-ium-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinazolin-2-yl]prop-2-enamide

SMILES c1c2c(cc(c1OC)OCCC[NH+]3CCCC3)nc(nc2NC4CC[NH+](CC4)C(C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1nc2cc(OCCC[NH+]3CCCC3)c(cc2c(n1)N[C@@H]1CC[N@H+](CC1)C(C)C)OC

InChI 1/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)/p+2/fC27H42N6O3/h28,30,32-33H/q+2

InChI_3D 1S/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)/p+2

AuxInfo 1/1/N:9,21,22,23,10,12,13,24,14,15,16,17,25,18,19,26,1,2,27,20,3,4,5,6,11,7,8,32,28,33,29,30,31,34,35,36/E:(2,3)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;d9;s10;;s12;;;s12;s13;s14;s15;s14s15;;;;;s24;s24;s21s22;s4d8;d7s8;s16s17s25;s18s19s27;s7s20;s8s11;d11;s5s23;s6s26;s1;s2;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s30;s31;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9376,1.009,0;6.0714,1.5087,0;5.2056,1.0084,0;-6.3795,-.0745,0;-6.587,-1.0543,0;5.1047,-2.5439,0;3.4749,-3.1388,0;-5.3849,.0282,0;-5.7204,-1.5565,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;7.194,-5.6307,0;5.829,-6.0007,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;6.3265,-5.1332,0;2.6012,1.5123,0;3.4748,.0023,0;-4.9741,-.884,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;5.2059,.0084,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;7.3705,1.2591,0;6.9378,.509,0;6.0713,2.0087,0;-6.8768,-.0222,0;-6.379,.4255,0;-6.7907,-1.5109,0;-7.0625,-.8998,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;-5.4889,.5172,0;-4.9097,.1837,0;-5.3489,-1.8912,0;-6.0147,-1.9607,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;7.4427,-5.197,0;6.9452,-6.0645,0;7.6277,-5.8795,0;6.2627,-6.2494,0;5.3953,-5.7519,0;5.5802,-6.4344,0;-.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;6.5753,-4.6995,0;2.1707,-1.7489,0;4.3392,2.0082,0;-4.6796,-1.288,0;4.637,-4.7322,0;

Duplicates CHEMBL5191615_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p7.sdf

Formula	C₂₇H₄₂N₆O₃
MW	498.67
InChIKey	JBMUWBUCVSKHLE-OKJHBVMUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.3625
PSA	94.25
MR	154.284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.80517
PM7_Total_Energy_ev	-5871.93944
PM7_Electronic_Energy_ev	-59672.76449
PM7_Dipole_Debye	13.05244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.886
PM7_LUMO_Energy_ev	-5.364
PM7_COSMO_Area_square_ang	519.02
PM7_COSMO_Volue_cubic_ang	632.92
PM7_Electron_Affinity_ev	5.364
PM7_Ionization_Energy_ev	12.886
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-9.125
PM7_Electronigativity_ev	9.125
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	11.069612470087742
OPENEYE_Name	~{N}-[4-[(1-isopropylpiperidin-1-ium-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinazolin-2-yl]prop-2-enamide
SMILES	c1c2c(cc(c1OC)OCCC[NH+]3CCCC3)nc(nc2NC4CC[NH+](CC4)C(C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1nc2cc(OCCC[NH+]3CCCC3)c(cc2c(n1)N[C@@H]1CC[N@H+](CC1)C(C)C)OC
InChI	1/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)/p+2/fC27H42N6O3/h28,30,32-33H/q+2
InChI_3D	1S/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)/p+2
AuxInfo	1/1/N:9,21,22,23,10,12,13,24,14,15,16,17,25,18,19,26,1,2,27,20,3,4,5,6,11,7,8,32,28,33,29,30,31,34,35,36/E:(2,3)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;d9;s10;;s12;;;s12;s13;s14;s15;s14s15;;;;;s24;s24;s21s22;s4d8;d7s8;s16s17s25;s18s19s27;s7s20;s8s11;d11;s5s23;s6s26;s1;s2;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s30;s31;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9376,1.009,0;6.0714,1.5087,0;5.2056,1.0084,0;-6.3795,-.0745,0;-6.587,-1.0543,0;5.1047,-2.5439,0;3.4749,-3.1388,0;-5.3849,.0282,0;-5.7204,-1.5565,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;7.194,-5.6307,0;5.829,-6.0007,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;6.3265,-5.1332,0;2.6012,1.5123,0;3.4748,.0023,0;-4.9741,-.884,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;5.2059,.0084,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;7.3705,1.2591,0;6.9378,.509,0;6.0713,2.0087,0;-6.8768,-.0222,0;-6.379,.4255,0;-6.7907,-1.5109,0;-7.0625,-.8998,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;-5.4889,.5172,0;-4.9097,.1837,0;-5.3489,-1.8912,0;-6.0147,-1.9607,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;7.4427,-5.197,0;6.9452,-6.0645,0;7.6277,-5.8795,0;6.2627,-6.2494,0;5.3953,-5.7519,0;5.5802,-6.4344,0;-.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;6.5753,-4.6995,0;2.1707,-1.7489,0;4.3392,2.0082,0;-4.6796,-1.288,0;4.637,-4.7322,0;
Duplicates	CHEMBL5191615_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191615_p7.sdf