CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193814 (2536366)

Formula C₂₄H₂₄BrN₃O₄

MW 498.38

InChIKey ICNOXMIVIXAUGV-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

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 1

XLogP3 0

XLogP 5.43

logP 6.5162

PSA 84.61

MR 131.634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.33247

PM7_Total_Energy_ev -5233.01703

PM7_Electronic_Energy_ev -43811.04437

PM7_Dipole_Debye 1.72223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.168

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 463.6

PM7_COSMO_Volue_cubic_ang 522.24

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.168

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 2.643991416309013

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

SMILES c1cc(cc2c1[nH]c3c2c(c(cc3C)NC(=O)Nc4cc(c(c(c4)OC)OC)OC)C)Br

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

InChI 1/C24H24BrN3O4/c1-12-8-18(13(2)21-16-9-14(25)6-7-17(16)27-22(12)21)28-24(29)26-15-10-19(30-3)23(32-5)20(11-15)31-4/h6-11,27H,1-5H3,(H2,26,28,29)/f/h26,28H

InChI_3D 1S/C24H24BrN3O4/c1-12-8-18(13(2)21-16-9-14(25)6-7-17(16)27-22(12)21)28-24(29)26-15-10-19(30-3)23(32-5)20(11-15)31-4/h6-11,27H,1-5H3,(H2,26,28,29)

AuxInfo 1/1/N:20,21,22,23,24,2,1,4,3,5,6,9,10,18,14,7,11,13,15,16,8,12,17,19,32,27,25,26,28,29,30,31/E:(3,4)(10,11)(19,20)(30,31)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s7;d4;s8;s1d7;d8s9;s4d10;d5s6;s5;d6;d15s16;s2d3;;s9;s10;;;;s11s12;s13s19;s14s19;d19;s15s22;s16s23;s17s24;s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/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;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;.3065,-.9587,0;6.2652,-1.5367,0;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;-.3669,-1.698,0;.527,1.2188,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.8908,-.7639,0;8.4079,-3.3122,0;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 CHEMBL5193814

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193814.sdf

Formula	C₂₄H₂₄BrN₃O₄
MW	498.38
InChIKey	ICNOXMIVIXAUGV-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
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	1
XLogP3	0
XLogP	5.43
logP	6.5162
PSA	84.61
MR	131.634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.33247
PM7_Total_Energy_ev	-5233.01703
PM7_Electronic_Energy_ev	-43811.04437
PM7_Dipole_Debye	1.72223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.168
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	463.6
PM7_COSMO_Volue_cubic_ang	522.24
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.168
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	2.643991416309013
OPENEYE_Name	1-(6-bromo-1,4-dimethyl-9~{H}-carbazol-3-yl)-3-(3,4,5-trimethoxyphenyl)urea
SMILES	c1cc(cc2c1[nH]c3c2c(c(cc3C)NC(=O)Nc4cc(c(c(c4)OC)OC)OC)C)Br
Canonical_SMILES	COc1cc(NC(=O)Nc2cc(C)c3c(c2C)c2cc(Br)ccc2[nH]3)cc(c1OC)OC
InChI	1/C24H24BrN3O4/c1-12-8-18(13(2)21-16-9-14(25)6-7-17(16)27-22(12)21)28-24(29)26-15-10-19(30-3)23(32-5)20(11-15)31-4/h6-11,27H,1-5H3,(H2,26,28,29)/f/h26,28H
InChI_3D	1S/C24H24BrN3O4/c1-12-8-18(13(2)21-16-9-14(25)6-7-17(16)27-22(12)21)28-24(29)26-15-10-19(30-3)23(32-5)20(11-15)31-4/h6-11,27H,1-5H3,(H2,26,28,29)
AuxInfo	1/1/N:20,21,22,23,24,2,1,4,3,5,6,9,10,18,14,7,11,13,15,16,8,12,17,19,32,27,25,26,28,29,30,31/E:(3,4)(10,11)(19,20)(30,31)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s7;d4;s8;s1d7;d8s9;s4d10;d5s6;s5;d6;d15s16;s2d3;;s9;s10;;;;s11s12;s13s19;s14s19;d19;s15s22;s16s23;s17s24;s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/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;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;.3065,-.9587,0;6.2652,-1.5367,0;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;-.3669,-1.698,0;.527,1.2188,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.8908,-.7639,0;8.4079,-3.3122,0;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	CHEMBL5193814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193814.sdf