CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190625_p7 (104556)

Formula C₂₃H₃₃N₄O

MW 381.54

InChIKey AAVAWIHADVNCGH-HPLHIBMANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 5.0965

PSA 48.81

MR 126.739

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.60713

PM7_Total_Energy_ev -4304.51989

PM7_Electronic_Energy_ev -35804.3321

PM7_Dipole_Debye 36.25694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.998

PM7_LUMO_Energy_ev -4.003

PM7_COSMO_Area_square_ang 449.86

PM7_COSMO_Volue_cubic_ang 495.03

PM7_Electron_Affinity_ev 4.003

PM7_Ionization_Energy_ev 9.998

PM7_Energy_Gap_ev 5.995

PM7_Global_Hardness_ev 2.9975

PM7_Global_Softness_ev 0.3336113427856547

PM7_Chemical_Potential_ev -7.0005

PM7_Electronigativity_ev 7.0005

PM7_Back_Donation_Energy_ev -0.749375

PM7_Electrophilicity_ev 8.174645579649708

OPENEYE_Name 1-(4-butyl-2-methyl-phenyl)-3-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]urea

SMILES c1cc(c(cc1CCCC)C)NC(=O)Nc2ccc(cc2)N3CC[NH+](CC3)C

Canonical_SMILES CCCCc1ccc(c(c1)C)NC(=O)Nc1ccc(cc1)N1CC[NH+](CC1)C

InChI 1/C23H32N4O/c1-4-5-6-19-7-12-22(18(2)17-19)25-23(28)24-20-8-10-21(11-9-20)27-15-13-26(3)14-16-27/h7-12,17H,4-6,13-16H2,1-3H3,(H2,24,25,28)/p+1/fC23H33N4O/h24-26H/q+1

InChI_3D 1S/C23H32N4O/c1-4-5-6-19-7-12-22(18(2)17-19)25-23(28)24-20-8-10-21(11-9-20)27-15-13-26(3)14-16-27/h7-12,17H,4-6,13-16H2,1-3H3,(H2,24,25,28)/p+1

AuxInfo 1/1/N:19,18,20,22,23,21,1,5,6,2,3,4,16,17,14,15,7,9,8,11,10,12,13,26,27,25,24,28/E:(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s5d6;s4d9;;;;s14;s15;s9;;;s8;s19;s21s22;s10s14s15;s16s17s20;s11s13;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s25;/rC:-2.6071,-6.5157,0;-.0001,-1.9951,0;1.7349,-1.9951,0;-1.7366,-6.0131,0;-.0001,-3.0003,0;1.7349,-3.0003,0;-3.4746,-5.0132,0;-3.4717,-6.0132,0;-2.6041,-4.5106,0;.8674,-1.4976,0;.8674,-3.508,0;-1.7307,-5.008,0;.0014,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6071,-3.5106,0;-6.9358,-8.0132,0;-.2601,2.851,0;-4.3378,-6.5132,0;-6.0698,-7.5132,0;-5.2038,-7.0132,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-.8647,-4.508,0;.0014,-6.008,0;-2.6079,-7.0157,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-1.3043,-6.2644,0;-.4338,-3.249,0;2.1686,-3.249,0;-3.908,-4.7638,0;-.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;-2.1071,-3.5091,0;-3.1071,-3.5121,0;-2.6085,-3.0106,0;-6.6858,-8.4462,0;-7.1858,-7.5802,0;-7.3689,-8.2632,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-4.0878,-6.9462,0;-4.5878,-6.0802,0;-6.3198,-7.0802,0;-5.8198,-7.9462,0;-4.9538,-7.4462,0;-5.4538,-6.5802,0;1.3004,-4.758,0;-.8647,-4.008,0;1.1895,1.895,0;

Duplicates ChEBI190625_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p7.sdf

Formula	C₂₃H₃₃N₄O
MW	381.54
InChIKey	AAVAWIHADVNCGH-HPLHIBMANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	5.0965
PSA	48.81
MR	126.739
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.60713
PM7_Total_Energy_ev	-4304.51989
PM7_Electronic_Energy_ev	-35804.3321
PM7_Dipole_Debye	36.25694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.998
PM7_LUMO_Energy_ev	-4.003
PM7_COSMO_Area_square_ang	449.86
PM7_COSMO_Volue_cubic_ang	495.03
PM7_Electron_Affinity_ev	4.003
PM7_Ionization_Energy_ev	9.998
PM7_Energy_Gap_ev	5.995
PM7_Global_Hardness_ev	2.9975
PM7_Global_Softness_ev	0.3336113427856547
PM7_Chemical_Potential_ev	-7.0005
PM7_Electronigativity_ev	7.0005
PM7_Back_Donation_Energy_ev	-0.749375
PM7_Electrophilicity_ev	8.174645579649708
OPENEYE_Name	1-(4-butyl-2-methyl-phenyl)-3-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]urea
SMILES	c1cc(c(cc1CCCC)C)NC(=O)Nc2ccc(cc2)N3CC[NH+](CC3)C
Canonical_SMILES	CCCCc1ccc(c(c1)C)NC(=O)Nc1ccc(cc1)N1CC[NH+](CC1)C
InChI	1/C23H32N4O/c1-4-5-6-19-7-12-22(18(2)17-19)25-23(28)24-20-8-10-21(11-9-20)27-15-13-26(3)14-16-27/h7-12,17H,4-6,13-16H2,1-3H3,(H2,24,25,28)/p+1/fC23H33N4O/h24-26H/q+1
InChI_3D	1S/C23H32N4O/c1-4-5-6-19-7-12-22(18(2)17-19)25-23(28)24-20-8-10-21(11-9-20)27-15-13-26(3)14-16-27/h7-12,17H,4-6,13-16H2,1-3H3,(H2,24,25,28)/p+1
AuxInfo	1/1/N:19,18,20,22,23,21,1,5,6,2,3,4,16,17,14,15,7,9,8,11,10,12,13,26,27,25,24,28/E:(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s5d6;s4d9;;;;s14;s15;s9;;;s8;s19;s21s22;s10s14s15;s16s17s20;s11s13;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s25;/rC:-2.6071,-6.5157,0;-.0001,-1.9951,0;1.7349,-1.9951,0;-1.7366,-6.0131,0;-.0001,-3.0003,0;1.7349,-3.0003,0;-3.4746,-5.0132,0;-3.4717,-6.0132,0;-2.6041,-4.5106,0;.8674,-1.4976,0;.8674,-3.508,0;-1.7307,-5.008,0;.0014,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6071,-3.5106,0;-6.9358,-8.0132,0;-.2601,2.851,0;-4.3378,-6.5132,0;-6.0698,-7.5132,0;-5.2038,-7.0132,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-.8647,-4.508,0;.0014,-6.008,0;-2.6079,-7.0157,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-1.3043,-6.2644,0;-.4338,-3.249,0;2.1686,-3.249,0;-3.908,-4.7638,0;-.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;-2.1071,-3.5091,0;-3.1071,-3.5121,0;-2.6085,-3.0106,0;-6.6858,-8.4462,0;-7.1858,-7.5802,0;-7.3689,-8.2632,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-4.0878,-6.9462,0;-4.5878,-6.0802,0;-6.3198,-7.0802,0;-5.8198,-7.9462,0;-4.9538,-7.4462,0;-5.4538,-6.5802,0;1.3004,-4.758,0;-.8647,-4.008,0;1.1895,1.895,0;
Duplicates	ChEBI190625_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p7.sdf