CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192448_p7 (2534830)

Formula C₂₈H₃₂N₃O₄S

MW 506.64

InChIKey AMQZSRXYOQVOBF-SFFFEEPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

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 1

XLogP3 0

XLogP 3.99

logP 4.7078

PSA 107.23

MR 147.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.97875

PM7_Total_Energy_ev -5780.19422

PM7_Electronic_Energy_ev -58819.55926

PM7_Dipole_Debye 20.05637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.83

PM7_LUMO_Energy_ev -3.513

PM7_COSMO_Area_square_ang 455.46

PM7_COSMO_Volue_cubic_ang 626.98

PM7_Electron_Affinity_ev 3.513

PM7_Ionization_Energy_ev 10.83

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -7.1715

PM7_Electronigativity_ev 7.1715

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 7.0288932964329645

OPENEYE_Name 2-benzylsulfanyl-3-(2-furylmethyl)-6-[3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]quinazolin-4-one

SMILES c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCC[NH+]5CCC(CC5)O

Canonical_SMILES O[C@@H]1CC[N@H+](CC1)CCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccco1

InChI 1/C28H31N3O4S/c32-22-11-14-30(15-12-22)13-5-17-34-23-9-10-26-25(18-23)27(33)31(19-24-8-4-16-35-24)28(29-26)36-20-21-6-2-1-3-7-21/h1-4,6-10,16,18,22,32H,5,11-15,17,19-20H2/p+1/fC28H32N3O4S/h30H/q+1

InChI_3D 1S/C28H31N3O4S/c32-22-11-14-30(15-12-22)13-5-17-34-23-9-10-26-25(18-23)27(33)31(19-24-8-4-16-35-24)28(29-26)36-20-21-6-2-1-3-7-21/h1-4,6-10,16,18,22,32H,5,11-15,17,19-20H2/p+1

AuxInfo 1/1/N:1,2,3,4,26,5,6,9,8,7,19,20,27,21,22,11,28,10,25,24,13,23,15,16,12,14,17,18,29,31,30,34,32,35,33,36/E:(2,3)(6,7)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;s10;d5s6;s7d12;s8d10;d9;s12;;;;s19;s20;s19s20;s13;s16;;s26;s26;s14d18;s17s18s25;s21s22s27;d17;s11s16;s23;s15s28;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;s31;/rC:4.3381,5.5186,0;5.2058,5.0213,0;3.4708,5.0208,0;6.7933,-1.3348,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;0,1.0056,0;6.1222,-.5914,0;.8679,-.4977,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2068,-.9978,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.4957,-5.8518,0;-1.1671,-6.9677,0;-1.8491,-5.0821,0;-.5206,-6.198,0;-2.1514,-6.7907,0;4.3391,2.5082,0;4.3408,-.4978,0;-.8624,-2.5013,0;-.8609,-3.5013,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;-.8583,-5.2513,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-2.1539,-8.5407,0;-.8653,-.5013,0;4.3394,1.5082,0;4.338,6.0186,0;5.6383,5.2721,0;3.038,5.2713,0;7.2906,-1.2825,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;-.4337,1.2543,0;6.2261,-.1024,0;.8677,-.9977,0;6.4964,-2.6566,0;-2.9283,-6.1024,0;-2.8172,-5.4689,0;-.7345,-7.2183,0;-1.3393,-7.4371,0;-2.2825,-4.8327,0;-1.6797,-4.6116,0;-.0865,-5.9499,0;-.2002,-6.5818,0;-2.6437,-6.8777,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-2.5873,-8.79,0;-.3657,-5.1657,0;

Duplicates CHEMBL5192448_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p7.sdf

Formula	C₂₈H₃₂N₃O₄S
MW	506.64
InChIKey	AMQZSRXYOQVOBF-SFFFEEPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
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	1
XLogP3	0
XLogP	3.99
logP	4.7078
PSA	107.23
MR	147.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.97875
PM7_Total_Energy_ev	-5780.19422
PM7_Electronic_Energy_ev	-58819.55926
PM7_Dipole_Debye	20.05637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.83
PM7_LUMO_Energy_ev	-3.513
PM7_COSMO_Area_square_ang	455.46
PM7_COSMO_Volue_cubic_ang	626.98
PM7_Electron_Affinity_ev	3.513
PM7_Ionization_Energy_ev	10.83
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-7.1715
PM7_Electronigativity_ev	7.1715
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	7.0288932964329645
OPENEYE_Name	2-benzylsulfanyl-3-(2-furylmethyl)-6-[3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]quinazolin-4-one
SMILES	c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCC[NH+]5CCC(CC5)O
Canonical_SMILES	O[C@@H]1CC[N@H+](CC1)CCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccco1
InChI	1/C28H31N3O4S/c32-22-11-14-30(15-12-22)13-5-17-34-23-9-10-26-25(18-23)27(33)31(19-24-8-4-16-35-24)28(29-26)36-20-21-6-2-1-3-7-21/h1-4,6-10,16,18,22,32H,5,11-15,17,19-20H2/p+1/fC28H32N3O4S/h30H/q+1
InChI_3D	1S/C28H31N3O4S/c32-22-11-14-30(15-12-22)13-5-17-34-23-9-10-26-25(18-23)27(33)31(19-24-8-4-16-35-24)28(29-26)36-20-21-6-2-1-3-7-21/h1-4,6-10,16,18,22,32H,5,11-15,17,19-20H2/p+1
AuxInfo	1/1/N:1,2,3,4,26,5,6,9,8,7,19,20,27,21,22,11,28,10,25,24,13,23,15,16,12,14,17,18,29,31,30,34,32,35,33,36/E:(2,3)(6,7)(11,12)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;s10;d5s6;s7d12;s8d10;d9;s12;;;;s19;s20;s19s20;s13;s16;;s26;s26;s14d18;s17s18s25;s21s22s27;d17;s11s16;s23;s15s28;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;s31;/rC:4.3381,5.5186,0;5.2058,5.0213,0;3.4708,5.0208,0;6.7933,-1.3348,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;0,1.0056,0;6.1222,-.5914,0;.8679,-.4977,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2068,-.9978,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.4957,-5.8518,0;-1.1671,-6.9677,0;-1.8491,-5.0821,0;-.5206,-6.198,0;-2.1514,-6.7907,0;4.3391,2.5082,0;4.3408,-.4978,0;-.8624,-2.5013,0;-.8609,-3.5013,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;-.8583,-5.2513,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-2.1539,-8.5407,0;-.8653,-.5013,0;4.3394,1.5082,0;4.338,6.0186,0;5.6383,5.2721,0;3.038,5.2713,0;7.2906,-1.2825,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;-.4337,1.2543,0;6.2261,-.1024,0;.8677,-.9977,0;6.4964,-2.6566,0;-2.9283,-6.1024,0;-2.8172,-5.4689,0;-.7345,-7.2183,0;-1.3393,-7.4371,0;-2.2825,-4.8327,0;-1.6797,-4.6116,0;-.0865,-5.9499,0;-.2002,-6.5818,0;-2.6437,-6.8777,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-2.5873,-8.79,0;-.3657,-5.1657,0;
Duplicates	CHEMBL5192448_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p7.sdf