CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105592_p7 (5792)

Formula C₃₂H₃₂N₅O₃

MW 534.64

InChIKey HWLBLFBLGGVDBT-KNBHFPIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.01

logP 4.8077

PSA 65.96

MR 162.613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.78172

PM7_Total_Energy_ev -6170.35898

PM7_Electronic_Energy_ev -67754.33014

PM7_Dipole_Debye 13.5949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.761

PM7_LUMO_Energy_ev -3.647

PM7_COSMO_Area_square_ang 460.27

PM7_COSMO_Volue_cubic_ang 663.42

PM7_Electron_Affinity_ev 3.647

PM7_Ionization_Energy_ev 10.761

PM7_Energy_Gap_ev 7.114

PM7_Global_Hardness_ev 3.557

PM7_Global_Softness_ev 0.281135788585887

PM7_Chemical_Potential_ev -7.204

PM7_Electronigativity_ev 7.204

PM7_Back_Donation_Energy_ev -0.88925

PM7_Electrophilicity_ev 7.295138599943773

OPENEYE_Name [1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-(1-naphthyl)pyrrol-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

SMILES c1ccc2c(c1)cccc2c3cn(cc3C(=O)N4CC[NH+](CC4)C)Cc5cncn5Cc6ccc7c(c6)OCO7

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)c1cn(cc1c1cccc2c1cccc2)Cc1cncn1Cc1ccc2c(c1)OCO2

InChI 1/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3/p+1/fC32H32N5O3/h34H/q+1

InChI_3D 1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3/p+1

AuxInfo 1/1/N:30,1,2,3,4,6,5,7,8,9,27,28,25,26,10,11,31,32,12,13,14,29,20,15,23,16,17,18,19,21,22,24,33,37,34,36,35,38,39,40/E:(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;;;;d4s6;d5s15;d7s16;d12s17;d13s18;s8d10;s9;s10d21;d11;s19;;;s25;s26;;;s20;s23;s11d14;s12s13s32;s14s23s31;s24s25s26;s27s28s30;d24;s21s29;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;/rC:.5735,-7.1082,0;-.172,-6.4332,0;2.9041,-4.5309,0;1.525,-6.799,0;.0341,-5.449,0;2.691,-5.5129,0;2.1577,-3.8568,0;-2.2636,.6703,0;-1.852,1.5879,0;-3.8519,1.3716,0;-4.2392,-2.8796,0;-1.0805,-3.2002,0;-.9131,-1.5891,0;-5.0559,-1.4785,0;1.7394,-5.8205,0;.993,-5.1465,0;1.1983,-4.1649,0;-.1021,-2.9937,0;.0014,-1.9976,0;-3.2636,.5622,0;-2.4503,2.3962,0;-3.4515,2.288,0;-3.5743,-2.1326,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.1176,3.8829,0;-.2601,2.851,0;-3.6689,-.352,0;-2.5795,-2.2344,0;-5.1553,-2.4752,0;-1.5847,-2.3362,0;-4.0742,-1.2662,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-2.244,3.3819,0;-3.864,3.2068,0;.4689,-7.5971,0;-.6475,-6.5877,0;3.3801,-4.3778,0;1.8956,-7.1347,0;-.3366,-5.1134,0;3.0616,-5.8485,0;2.2629,-3.368,0;-1.9697,.2658,0;-1.3549,1.6416,0;-4.349,1.3176,0;-4.133,-3.3682,0;-1.2831,-3.6574,0;-1.017,-1.1,0;-5.429,-1.1456,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.8249,4.2883,0;-3.4901,4.2164,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-4.126,-.1494,0;-3.2118,-.5547,0;-2.5286,-1.737,0;-2.6304,-2.7318,0;1.1895,1.895,0;

Duplicates CHEMBL105592_p7;CHEMBL552866_m2_p7;CHEMBL1971731_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105592_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105592_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105592_p7.sdf

Formula	C₃₂H₃₂N₅O₃
MW	534.64
InChIKey	HWLBLFBLGGVDBT-KNBHFPIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.01
logP	4.8077
PSA	65.96
MR	162.613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.78172
PM7_Total_Energy_ev	-6170.35898
PM7_Electronic_Energy_ev	-67754.33014
PM7_Dipole_Debye	13.5949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.761
PM7_LUMO_Energy_ev	-3.647
PM7_COSMO_Area_square_ang	460.27
PM7_COSMO_Volue_cubic_ang	663.42
PM7_Electron_Affinity_ev	3.647
PM7_Ionization_Energy_ev	10.761
PM7_Energy_Gap_ev	7.114
PM7_Global_Hardness_ev	3.557
PM7_Global_Softness_ev	0.281135788585887
PM7_Chemical_Potential_ev	-7.204
PM7_Electronigativity_ev	7.204
PM7_Back_Donation_Energy_ev	-0.88925
PM7_Electrophilicity_ev	7.295138599943773
OPENEYE_Name	[1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-(1-naphthyl)pyrrol-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILES	c1ccc2c(c1)cccc2c3cn(cc3C(=O)N4CC[NH+](CC4)C)Cc5cncn5Cc6ccc7c(c6)OCO7
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)c1cn(cc1c1cccc2c1cccc2)Cc1cncn1Cc1ccc2c(c1)OCO2
InChI	1/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3/p+1/fC32H32N5O3/h34H/q+1
InChI_3D	1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3/p+1
AuxInfo	1/1/N:30,1,2,3,4,6,5,7,8,9,27,28,25,26,10,11,31,32,12,13,14,29,20,15,23,16,17,18,19,21,22,24,33,37,34,36,35,38,39,40/E:(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;;;;d4s6;d5s15;d7s16;d12s17;d13s18;s8d10;s9;s10d21;d11;s19;;;s25;s26;;;s20;s23;s11d14;s12s13s32;s14s23s31;s24s25s26;s27s28s30;d24;s21s29;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;/rC:.5735,-7.1082,0;-.172,-6.4332,0;2.9041,-4.5309,0;1.525,-6.799,0;.0341,-5.449,0;2.691,-5.5129,0;2.1577,-3.8568,0;-2.2636,.6703,0;-1.852,1.5879,0;-3.8519,1.3716,0;-4.2392,-2.8796,0;-1.0805,-3.2002,0;-.9131,-1.5891,0;-5.0559,-1.4785,0;1.7394,-5.8205,0;.993,-5.1465,0;1.1983,-4.1649,0;-.1021,-2.9937,0;.0014,-1.9976,0;-3.2636,.5622,0;-2.4503,2.3962,0;-3.4515,2.288,0;-3.5743,-2.1326,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.1176,3.8829,0;-.2601,2.851,0;-3.6689,-.352,0;-2.5795,-2.2344,0;-5.1553,-2.4752,0;-1.5847,-2.3362,0;-4.0742,-1.2662,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-2.244,3.3819,0;-3.864,3.2068,0;.4689,-7.5971,0;-.6475,-6.5877,0;3.3801,-4.3778,0;1.8956,-7.1347,0;-.3366,-5.1134,0;3.0616,-5.8485,0;2.2629,-3.368,0;-1.9697,.2658,0;-1.3549,1.6416,0;-4.349,1.3176,0;-4.133,-3.3682,0;-1.2831,-3.6574,0;-1.017,-1.1,0;-5.429,-1.1456,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.8249,4.2883,0;-3.4901,4.2164,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-4.126,-.1494,0;-3.2118,-.5547,0;-2.5286,-1.737,0;-2.6304,-2.7318,0;1.1895,1.895,0;
Duplicates	CHEMBL105592_p7;CHEMBL552866_m2_p7;CHEMBL1971731_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105592_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105592_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105592_p7.sdf