CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192584_p7 (2534986)

Formula C₃₀H₄₅N₄O₂

MW 493.71

InChIKey VCXQUICNSDSXOG-PAUGKHTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.5128

PSA 61.42

MR 158.412

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.818

PM7_Total_Energy_ev -5621.74731

PM7_Electronic_Energy_ev -55301.10179

PM7_Dipole_Debye 40.11204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -3.54

PM7_COSMO_Area_square_ang 559.16

PM7_COSMO_Volue_cubic_ang 650.46

PM7_Electron_Affinity_ev 3.54

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 5.546

PM7_Global_Hardness_ev 2.773

PM7_Global_Softness_ev 0.36062026685899745

PM7_Chemical_Potential_ev -6.313

PM7_Electronigativity_ev 6.313

PM7_Back_Donation_Energy_ev -0.69325

PM7_Electrophilicity_ev 7.186074468085106

OPENEYE_Name 4-[3-(ethoxymethyl)anilino]-~{N}-methyl-~{N}-[3-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide

SMILES c1cc(cc(c1)NC2CCC(CC2)C(=O)N(c3ccc(c(c3)C)CN4CC[NH2+]C(C4)C)C)COCC

Canonical_SMILES CCOCc1cccc(c1)N[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(c(c1)C)CN1CC[NH2+][C@H](C1)C)C

InChI 1/C30H44N4O2/c1-5-36-21-24-7-6-8-28(18-24)32-27-12-9-25(10-13-27)30(35)33(4)29-14-11-26(22(2)17-29)20-34-16-15-31-23(3)19-34/h6-8,11,14,17-18,23,25,27,31-32H,5,9-10,12-13,15-16,19-21H2,1-4H3/p+1/fC30H45N4O2/h31H/q+1

InChI_3D 1S/C30H44N4O2/c1-5-36-21-24-7-6-8-28(18-24)32-27-12-9-25(10-13-27)30(35)33(4)29-14-11-26(22(2)17-29)20-34-16-15-31-23(3)19-34/h6-8,11,14,17-18,23,25,27,31-32H,5,9-10,12-13,15-16,19-21H2,1-4H3/p+1/t23-,25-,27-/m0/s1

AuxInfo 1/1/N:26,24,25,27,30,1,2,4,14,15,3,16,17,5,18,19,7,6,20,28,29,10,23,8,21,9,22,11,12,13,31,33,34,32,35,36/E:(9,10)(12,13)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;d4s6;s5d7;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s10;s23;;;s9;s8;s26;s18s23;s19s20s28;s11s22;s12s13s27;d13;s29s30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s31;/rC:5.6275,-11.5621,0;5.6217,-12.5621,0;-.0001,-2.9951,0;4.7585,-11.057,0;-.0001,-4.0003,0;3.8866,-12.557,0;1.7349,-4.0003,0;4.7556,-13.0621,0;.8674,-2.4976,0;1.7349,-2.9951,0;3.8836,-11.5518,0;.8674,-4.508,0;1.7334,-6.008,0;1.3878,-8.6964,0;2.7179,-7.5824,0;2.0331,-9.467,0;3.3633,-8.3531,0;0,1.0051,0;;1.7348,0,0;1.7334,-7.758,0;3.0242,-9.2993,0;1.7348,1.0051,0;2.6002,-2.4938,0;2.3397,2.6472,0;4.7497,-17.0621,0;.0014,-6.008,0;.8674,-1.4976,0;4.7542,-14.0621,0;4.7512,-16.0621,0;.8674,1.5126,0;.8674,-.4976,0;3.0191,-11.0493,0;.8674,-5.508,0;2.5994,-5.508,0;4.7527,-15.0621,0;6.0617,-11.314,0;6.054,-12.8134,0;-.4328,-2.7445,0;4.7614,-10.557,0;-.4338,-4.249,0;3.4536,-12.807,0;2.1686,-4.249,0;.9555,-8.4451,0;1.0656,-9.0788,0;3.1509,-7.3324,0;2.5465,-7.1128,0;1.5994,-9.7158,0;2.2018,-9.9377,0;3.7971,-8.6018,0;3.6843,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-7.6702,0;3.5167,-9.3856,0;2.227,.9173,0;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;4.2497,-17.0614,0;5.2497,-17.0629,0;4.749,-17.5621,0;.2514,-6.441,0;-.2486,-5.575,0;-.4316,-6.258,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.2542,-14.0614,0;5.2542,-14.0629,0;5.2512,-16.0629,0;4.2512,-16.0614,0;.5453,1.895,0;2.5853,-11.298,0;1.1895,1.895,0;

Duplicates CHEMBL5192584_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192584_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192584_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192584_p7.sdf

Formula	C₃₀H₄₅N₄O₂
MW	493.71
InChIKey	VCXQUICNSDSXOG-PAUGKHTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.5128
PSA	61.42
MR	158.412
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.818
PM7_Total_Energy_ev	-5621.74731
PM7_Electronic_Energy_ev	-55301.10179
PM7_Dipole_Debye	40.11204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-3.54
PM7_COSMO_Area_square_ang	559.16
PM7_COSMO_Volue_cubic_ang	650.46
PM7_Electron_Affinity_ev	3.54
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	5.546
PM7_Global_Hardness_ev	2.773
PM7_Global_Softness_ev	0.36062026685899745
PM7_Chemical_Potential_ev	-6.313
PM7_Electronigativity_ev	6.313
PM7_Back_Donation_Energy_ev	-0.69325
PM7_Electrophilicity_ev	7.186074468085106
OPENEYE_Name	4-[3-(ethoxymethyl)anilino]-~{N}-methyl-~{N}-[3-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide
SMILES	c1cc(cc(c1)NC2CCC(CC2)C(=O)N(c3ccc(c(c3)C)CN4CC[NH2+]C(C4)C)C)COCC
Canonical_SMILES	CCOCc1cccc(c1)N[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(c(c1)C)CN1CC[NH2+][C@H](C1)C)C
InChI	1/C30H44N4O2/c1-5-36-21-24-7-6-8-28(18-24)32-27-12-9-25(10-13-27)30(35)33(4)29-14-11-26(22(2)17-29)20-34-16-15-31-23(3)19-34/h6-8,11,14,17-18,23,25,27,31-32H,5,9-10,12-13,15-16,19-21H2,1-4H3/p+1/fC30H45N4O2/h31H/q+1
InChI_3D	1S/C30H44N4O2/c1-5-36-21-24-7-6-8-28(18-24)32-27-12-9-25(10-13-27)30(35)33(4)29-14-11-26(22(2)17-29)20-34-16-15-31-23(3)19-34/h6-8,11,14,17-18,23,25,27,31-32H,5,9-10,12-13,15-16,19-21H2,1-4H3/p+1/t23-,25-,27-/m0/s1
AuxInfo	1/1/N:26,24,25,27,30,1,2,4,14,15,3,16,17,5,18,19,7,6,20,28,29,10,23,8,21,9,22,11,12,13,31,33,34,32,35,36/E:(9,10)(12,13)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;d4s6;s5d7;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s10;s23;;;s9;s8;s26;s18s23;s19s20s28;s11s22;s12s13s27;d13;s29s30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s31;/rC:5.6275,-11.5621,0;5.6217,-12.5621,0;-.0001,-2.9951,0;4.7585,-11.057,0;-.0001,-4.0003,0;3.8866,-12.557,0;1.7349,-4.0003,0;4.7556,-13.0621,0;.8674,-2.4976,0;1.7349,-2.9951,0;3.8836,-11.5518,0;.8674,-4.508,0;1.7334,-6.008,0;1.3878,-8.6964,0;2.7179,-7.5824,0;2.0331,-9.467,0;3.3633,-8.3531,0;0,1.0051,0;;1.7348,0,0;1.7334,-7.758,0;3.0242,-9.2993,0;1.7348,1.0051,0;2.6002,-2.4938,0;2.3397,2.6472,0;4.7497,-17.0621,0;.0014,-6.008,0;.8674,-1.4976,0;4.7542,-14.0621,0;4.7512,-16.0621,0;.8674,1.5126,0;.8674,-.4976,0;3.0191,-11.0493,0;.8674,-5.508,0;2.5994,-5.508,0;4.7527,-15.0621,0;6.0617,-11.314,0;6.054,-12.8134,0;-.4328,-2.7445,0;4.7614,-10.557,0;-.4338,-4.249,0;3.4536,-12.807,0;2.1686,-4.249,0;.9555,-8.4451,0;1.0656,-9.0788,0;3.1509,-7.3324,0;2.5465,-7.1128,0;1.5994,-9.7158,0;2.2018,-9.9377,0;3.7971,-8.6018,0;3.6843,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-7.6702,0;3.5167,-9.3856,0;2.227,.9173,0;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;4.2497,-17.0614,0;5.2497,-17.0629,0;4.749,-17.5621,0;.2514,-6.441,0;-.2486,-5.575,0;-.4316,-6.258,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.2542,-14.0614,0;5.2542,-14.0629,0;5.2512,-16.0629,0;4.2512,-16.0614,0;.5453,1.895,0;2.5853,-11.298,0;1.1895,1.895,0;
Duplicates	CHEMBL5192584_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192584_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192584_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192584_p7.sdf