CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189419 (2531488)

Formula C₂₅H₂₇N₃O₄

MW 433.51

InChIKey UALIUDWJECOKRH-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 6.0621

PSA 84.61

MR 128.9

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.36714

PM7_Total_Energy_ev -5174.17079

PM7_Electronic_Energy_ev -43988.80638

PM7_Dipole_Debye 2.50512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.918

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 457.62

PM7_COSMO_Volue_cubic_ang 512.86

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 7.918

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 2.319757203842049

OPENEYE_Name 1-(3,4,5-trimethoxyphenyl)-3-(1,4,6-trimethyl-9~{H}-carbazol-3-yl)urea

SMILES c1cc2c(cc1C)c3c(c(cc(c3[nH]2)C)NC(=O)Nc4cc(c(c(c4)OC)OC)OC)C

Canonical_SMILES COc1cc(NC(=O)Nc2cc(C)c3c(c2C)c2cc(C)ccc2[nH]3)cc(c1OC)OC

InChI 1/C25H27N3O4/c1-13-7-8-18-17(9-13)22-15(3)19(10-14(2)23(22)27-18)28-25(29)26-16-11-20(30-4)24(32-6)21(12-16)31-5/h7-12,27H,1-6H3,(H2,26,28,29)/f/h26,28H

InChI_3D 1S/C25H27N3O4/c1-13-7-8-18-17(9-13)22-15(3)19(10-14(2)23(22)27-18)28-25(29)26-16-11-20(30-4)24(32-6)21(12-16)31-5/h7-12,27H,1-6H3,(H2,26,28,29)

AuxInfo 1/1/N:20,21,22,23,24,25,1,2,3,4,5,6,9,10,11,15,7,12,14,16,17,8,13,18,19,28,26,27,29,30,31,32/E:(4,5)(11,12)(20,21)(30,31)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s7;s1d3;d4;s8;s2d7;d8s10;s4d11;d5s6;s5;d6;d16s17;;s9;s10;s11;;;;s12s13;s14s19;s15s19;d19;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;.6786,.7423,0;1.2916,-1.175,0;4.9434,-.0258,0;8.2225,-1.138,0;8.5675,-2.8384,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;4.2719,.7349,0;3.631,-1.1862,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;7.9074,-2.0872,0;9.2076,-.9381,0;9.5526,-2.6385,0;9.8777,-1.6873,0;6.2652,-1.5367,0;-.3669,-1.698,0;4.5871,1.6839,0;3.0749,-2.8455,0;8.8581,.7583,0;11.1933,-3.1938,0;11.1755,-.5403,0;2.4666,1.122,0;5.2851,-1.7356,0;6.9274,-2.286,0;6.583,-.5886,0;9.5226,.011,0;10.2127,-3.3897,0;10.8577,-1.4885,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;5.4334,.0738,0;7.8908,-.7639,0;8.4079,-3.3122,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;4.1125,1.8415,0;5.0616,1.5264,0;4.7446,2.1585,0;3.549,-3.0044,0;2.6008,-2.6866,0;2.916,-3.3196,0;8.4845,.4261,0;9.2318,1.0905,0;8.5259,1.132,0;11.0953,-2.7035,0;11.2913,-3.6841,0;11.6836,-3.0958,0;10.7014,-.3814,0;11.6496,-.6992,0;11.3344,-.0662,0;2.4659,1.622,0;5.1262,-2.2097,0;6.7685,-2.7601,0;

Duplicates CHEMBL5189419

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189419.sdf

Formula	C₂₅H₂₇N₃O₄
MW	433.51
InChIKey	UALIUDWJECOKRH-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	6.0621
PSA	84.61
MR	128.9
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.36714
PM7_Total_Energy_ev	-5174.17079
PM7_Electronic_Energy_ev	-43988.80638
PM7_Dipole_Debye	2.50512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.918
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	457.62
PM7_COSMO_Volue_cubic_ang	512.86
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	7.918
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	2.319757203842049
OPENEYE_Name	1-(3,4,5-trimethoxyphenyl)-3-(1,4,6-trimethyl-9~{H}-carbazol-3-yl)urea
SMILES	c1cc2c(cc1C)c3c(c(cc(c3[nH]2)C)NC(=O)Nc4cc(c(c(c4)OC)OC)OC)C
Canonical_SMILES	COc1cc(NC(=O)Nc2cc(C)c3c(c2C)c2cc(C)ccc2[nH]3)cc(c1OC)OC
InChI	1/C25H27N3O4/c1-13-7-8-18-17(9-13)22-15(3)19(10-14(2)23(22)27-18)28-25(29)26-16-11-20(30-4)24(32-6)21(12-16)31-5/h7-12,27H,1-6H3,(H2,26,28,29)/f/h26,28H
InChI_3D	1S/C25H27N3O4/c1-13-7-8-18-17(9-13)22-15(3)19(10-14(2)23(22)27-18)28-25(29)26-16-11-20(30-4)24(32-6)21(12-16)31-5/h7-12,27H,1-6H3,(H2,26,28,29)
AuxInfo	1/1/N:20,21,22,23,24,25,1,2,3,4,5,6,9,10,11,15,7,12,14,16,17,8,13,18,19,28,26,27,29,30,31,32/E:(4,5)(11,12)(20,21)(30,31)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s7;s1d3;d4;s8;s2d7;d8s10;s4d11;d5s6;s5;d6;d16s17;;s9;s10;s11;;;;s12s13;s14s19;s15s19;d19;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;.6786,.7423,0;1.2916,-1.175,0;4.9434,-.0258,0;8.2225,-1.138,0;8.5675,-2.8384,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;4.2719,.7349,0;3.631,-1.1862,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;7.9074,-2.0872,0;9.2076,-.9381,0;9.5526,-2.6385,0;9.8777,-1.6873,0;6.2652,-1.5367,0;-.3669,-1.698,0;4.5871,1.6839,0;3.0749,-2.8455,0;8.8581,.7583,0;11.1933,-3.1938,0;11.1755,-.5403,0;2.4666,1.122,0;5.2851,-1.7356,0;6.9274,-2.286,0;6.583,-.5886,0;9.5226,.011,0;10.2127,-3.3897,0;10.8577,-1.4885,0;-.4884,.107,0;.527,1.2188,0;1.4445,-1.651,0;5.4334,.0738,0;7.8908,-.7639,0;8.4079,-3.3122,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;4.1125,1.8415,0;5.0616,1.5264,0;4.7446,2.1585,0;3.549,-3.0044,0;2.6008,-2.6866,0;2.916,-3.3196,0;8.4845,.4261,0;9.2318,1.0905,0;8.5259,1.132,0;11.0953,-2.7035,0;11.2913,-3.6841,0;11.6836,-3.0958,0;10.7014,-.3814,0;11.6496,-.6992,0;11.3344,-.0662,0;2.4659,1.622,0;5.1262,-2.2097,0;6.7685,-2.7601,0;
Duplicates	CHEMBL5189419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189419.sdf