CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190625_p0 (104555)

Formula C₂₃H₃₂N₄O

MW 380.53

InChIKey AAVAWIHADVNCGH-XBXBPLPCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.8823

PSA 47.61

MR 125.776

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.58245

PM7_Total_Energy_ev -4297.4051

PM7_Electronic_Energy_ev -35401.5247

PM7_Dipole_Debye 4.61477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.756

PM7_LUMO_Energy_ev 0.142

PM7_COSMO_Area_square_ang 446.28

PM7_COSMO_Volue_cubic_ang 488.96

PM7_Electron_Affinity_ev -0.142

PM7_Ionization_Energy_ev 7.756

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -3.807

PM7_Electronigativity_ev 3.807

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 1.835053051405419

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

SMILES c1cc(c(cc1CCCC)C)NC(=O)Nc2ccc(cc2)N3CCN(CC3)C

Canonical_SMILES CCCCc1ccc(c(c1)C)NC(=O)Nc1ccc(cc1)N1CCN(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)/f/h24-25H

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)

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:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;-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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-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;

Duplicates ChEBI190625_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p0.sdf

Formula	C₂₃H₃₂N₄O
MW	380.53
InChIKey	AAVAWIHADVNCGH-XBXBPLPCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.8823
PSA	47.61
MR	125.776
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.58245
PM7_Total_Energy_ev	-4297.4051
PM7_Electronic_Energy_ev	-35401.5247
PM7_Dipole_Debye	4.61477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.756
PM7_LUMO_Energy_ev	0.142
PM7_COSMO_Area_square_ang	446.28
PM7_COSMO_Volue_cubic_ang	488.96
PM7_Electron_Affinity_ev	-0.142
PM7_Ionization_Energy_ev	7.756
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-3.807
PM7_Electronigativity_ev	3.807
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	1.835053051405419
OPENEYE_Name	1-(4-butyl-2-methyl-phenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILES	c1cc(c(cc1CCCC)C)NC(=O)Nc2ccc(cc2)N3CCN(CC3)C
Canonical_SMILES	CCCCc1ccc(c(c1)C)NC(=O)Nc1ccc(cc1)N1CCN(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)/f/h24-25H
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)
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:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;-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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-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;
Duplicates	ChEBI190625_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190625_p0.sdf