CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185834_p0 (2527638)

Formula C₄₀H₄₃N₁₁O₂

MW 709.85

InChIKey XYSUKONPSNPCOS-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 102

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.27

logP 5.9613

PSA 141.89

MR 206.751

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.99103

PM7_Total_Energy_ev -8128.59726

PM7_Electronic_Energy_ev -86833.97198

PM7_Dipole_Debye 8.05835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 750.65

PM7_COSMO_Volue_cubic_ang 867.16

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 3.4283856386732534

OPENEYE_Name ~{N}-[3-(dimethylamino)propyl]-4-[4-[6-[1-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]triazol-4-yl]-9~{H}-carbazol-3-yl]triazol-1-yl]benzamide

SMILES c1cc2c(cc1c3cn(nn3)c4ccc(cc4)C(=O)NCCCN(C)C)c5cc(ccc5[nH]2)c6cn(nn6)c7ccc(cc7)C(=O)NCCCN(C)C

Canonical_SMILES CN(CCCNC(=O)c1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c1cc(ccc1[nH]2)c1nnn(c1)c1ccc(cc1)C(=O)NCCCN(C)C)C

InChI 1/C40H43N11O2/c1-48(2)21-5-19-41-39(52)27-7-13-31(14-8-27)50-25-37(44-46-50)29-11-17-35-33(23-29)34-24-30(12-18-36(34)43-35)38-26-51(47-45-38)32-15-9-28(10-16-32)40(53)42-20-6-22-49(3)4/h7-18,23-26,43H,5-6,19-22H2,1-4H3,(H,41,52)(H,42,53)/f/h41-42H

InChI_3D 1S/C40H43N11O2/c1-48(2)21-5-19-41-39(52)27-7-13-31(14-8-27)50-25-37(44-46-50)29-11-17-35-33(23-29)34-24-30(12-18-36(34)43-35)38-26-51(47-45-38)32-15-9-28(10-16-32)40(53)42-20-6-22-49(3)4/h7-18,23-26,43H,5-6,19-22H2,1-4H3,(H,41,52)(H,42,53)

AuxInfo 1/1/N:31,32,33,34,35,36,3,4,5,6,1,2,9,10,11,12,7,8,37,38,39,40,13,14,15,16,21,22,19,20,25,26,17,18,23,24,27,28,29,30,48,49,45,41,42,43,44,50,51,46,47,52,53/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(44,45)(46,47)(48,49)(50,51)(52,53)/gE:(1,2)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;s4;d5;s6;;;;;s13;s14s17;s1d13;s2d14;s3d4;s5d6;s7d17;s8d18;s9d10;s11d12;d15s19;d16s20;s21;s22;;;;;;;s35;s36;s35;s36;s27;s28;d41;d42;s23s24;s15s25s43;s16s26s44;s29s37;s30s38;s31s32s39;s33s34s40;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s45;s48;s49;/rC:;4.9434,-.0258,0;-2.165,-5.5821,0;-.44,-5.7684,0;7.025,-5.6461,0;5.2975,-5.8066,0;.6786,.7423,0;4.2719,.7349,0;-2.0571,-4.5827,0;-.3321,-4.769,0;6.932,-4.6452,0;5.2045,-4.8058,0;1.2916,-1.175,0;3.631,-1.1862,0;-.1658,-2.6775,0;5.0695,-2.712,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;4.6229,-.9863,0;-1.356,-6.1699,0;6.2073,-6.2218,0;1.6566,.5296,0;3.2835,.528,0;-1.1401,-4.1711,0;6.0213,-4.22,0;-.3669,-1.698,0;5.2851,-1.7356,0;-1.4633,-7.1641,0;6.2998,-7.2175,0;-.2782,-12.3212,0;-2.0003,-12.1352,0;5.0377,-12.3563,0;6.7623,-12.196,0;-.8708,-9.7426,0;5.6687,-9.7869,0;-.7634,-8.7484,0;5.5762,-8.7912,0;-.9782,-10.7369,0;5.7612,-10.7826,0;-1.3624,-1.5889,0;6.2822,-1.6414,0;-1.776,-2.5011,0;6.6821,-2.5597,0;2.4666,1.122,0;-1.0327,-3.1769,0;5.9288,-3.2243,0;-.656,-7.7542,0;5.4837,-7.7954,0;-1.0856,-11.7311,0;5.8538,-11.7783,0;-2.3781,-7.5682,0;7.2083,-7.6352,0;-.4884,.107,0;5.4334,.0738,0;-2.6221,-5.7848,0;-.0368,-6.0641,0;7.479,-5.8557,0;4.8899,-6.0962,0;.527,1.2188,0;4.4295,1.2094,0;-2.4616,-4.2889,0;.1258,-4.5683,0;7.3409,-4.3575,0;4.7496,-4.5982,0;1.4445,-1.651,0;3.4721,-1.6603,0;.2901,-2.8827,0;4.6105,-2.9103,0;.0168,-11.9175,0;-.5733,-12.7249,0;.1254,-12.6162,0;-1.7982,-12.5925,0;-2.2023,-11.6778,0;-2.4576,-12.3372,0;4.7487,-11.9482,0;5.3267,-12.7643,0;4.6297,-12.6452,0;6.5535,-12.6503,0;6.9712,-11.7417,0;7.2166,-12.4049,0;-.3737,-9.7963,0;-1.3679,-9.689,0;5.1709,-9.8331,0;6.1666,-9.7406,0;-1.2605,-8.6947,0;-.2663,-8.8021,0;6.0741,-8.7449,0;5.0784,-8.8374,0;-.4811,-10.7906,0;-1.4753,-10.6832,0;5.2634,-10.8288,0;6.2591,-10.7363,0;2.4659,1.622,0;-.1987,-7.5522,0;5.0294,-7.5866,0;

Duplicates CHEMBL5185834_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p0.sdf

Formula	C₄₀H₄₃N₁₁O₂
MW	709.85
InChIKey	XYSUKONPSNPCOS-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	102
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.27
logP	5.9613
PSA	141.89
MR	206.751
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.99103
PM7_Total_Energy_ev	-8128.59726
PM7_Electronic_Energy_ev	-86833.97198
PM7_Dipole_Debye	8.05835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	750.65
PM7_COSMO_Volue_cubic_ang	867.16
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	3.4283856386732534
OPENEYE_Name	~{N}-[3-(dimethylamino)propyl]-4-[4-[6-[1-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]triazol-4-yl]-9~{H}-carbazol-3-yl]triazol-1-yl]benzamide
SMILES	c1cc2c(cc1c3cn(nn3)c4ccc(cc4)C(=O)NCCCN(C)C)c5cc(ccc5[nH]2)c6cn(nn6)c7ccc(cc7)C(=O)NCCCN(C)C
Canonical_SMILES	CN(CCCNC(=O)c1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c1cc(ccc1[nH]2)c1nnn(c1)c1ccc(cc1)C(=O)NCCCN(C)C)C
InChI	1/C40H43N11O2/c1-48(2)21-5-19-41-39(52)27-7-13-31(14-8-27)50-25-37(44-46-50)29-11-17-35-33(23-29)34-24-30(12-18-36(34)43-35)38-26-51(47-45-38)32-15-9-28(10-16-32)40(53)42-20-6-22-49(3)4/h7-18,23-26,43H,5-6,19-22H2,1-4H3,(H,41,52)(H,42,53)/f/h41-42H
InChI_3D	1S/C40H43N11O2/c1-48(2)21-5-19-41-39(52)27-7-13-31(14-8-27)50-25-37(44-46-50)29-11-17-35-33(23-29)34-24-30(12-18-36(34)43-35)38-26-51(47-45-38)32-15-9-28(10-16-32)40(53)42-20-6-22-49(3)4/h7-18,23-26,43H,5-6,19-22H2,1-4H3,(H,41,52)(H,42,53)
AuxInfo	1/1/N:31,32,33,34,35,36,3,4,5,6,1,2,9,10,11,12,7,8,37,38,39,40,13,14,15,16,21,22,19,20,25,26,17,18,23,24,27,28,29,30,48,49,45,41,42,43,44,50,51,46,47,52,53/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(44,45)(46,47)(48,49)(50,51)(52,53)/gE:(1,2)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;s4;d5;s6;;;;;s13;s14s17;s1d13;s2d14;s3d4;s5d6;s7d17;s8d18;s9d10;s11d12;d15s19;d16s20;s21;s22;;;;;;;s35;s36;s35;s36;s27;s28;d41;d42;s23s24;s15s25s43;s16s26s44;s29s37;s30s38;s31s32s39;s33s34s40;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s45;s48;s49;/rC:;4.9434,-.0258,0;-2.165,-5.5821,0;-.44,-5.7684,0;7.025,-5.6461,0;5.2975,-5.8066,0;.6786,.7423,0;4.2719,.7349,0;-2.0571,-4.5827,0;-.3321,-4.769,0;6.932,-4.6452,0;5.2045,-4.8058,0;1.2916,-1.175,0;3.631,-1.1862,0;-.1658,-2.6775,0;5.0695,-2.712,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;4.6229,-.9863,0;-1.356,-6.1699,0;6.2073,-6.2218,0;1.6566,.5296,0;3.2835,.528,0;-1.1401,-4.1711,0;6.0213,-4.22,0;-.3669,-1.698,0;5.2851,-1.7356,0;-1.4633,-7.1641,0;6.2998,-7.2175,0;-.2782,-12.3212,0;-2.0003,-12.1352,0;5.0377,-12.3563,0;6.7623,-12.196,0;-.8708,-9.7426,0;5.6687,-9.7869,0;-.7634,-8.7484,0;5.5762,-8.7912,0;-.9782,-10.7369,0;5.7612,-10.7826,0;-1.3624,-1.5889,0;6.2822,-1.6414,0;-1.776,-2.5011,0;6.6821,-2.5597,0;2.4666,1.122,0;-1.0327,-3.1769,0;5.9288,-3.2243,0;-.656,-7.7542,0;5.4837,-7.7954,0;-1.0856,-11.7311,0;5.8538,-11.7783,0;-2.3781,-7.5682,0;7.2083,-7.6352,0;-.4884,.107,0;5.4334,.0738,0;-2.6221,-5.7848,0;-.0368,-6.0641,0;7.479,-5.8557,0;4.8899,-6.0962,0;.527,1.2188,0;4.4295,1.2094,0;-2.4616,-4.2889,0;.1258,-4.5683,0;7.3409,-4.3575,0;4.7496,-4.5982,0;1.4445,-1.651,0;3.4721,-1.6603,0;.2901,-2.8827,0;4.6105,-2.9103,0;.0168,-11.9175,0;-.5733,-12.7249,0;.1254,-12.6162,0;-1.7982,-12.5925,0;-2.2023,-11.6778,0;-2.4576,-12.3372,0;4.7487,-11.9482,0;5.3267,-12.7643,0;4.6297,-12.6452,0;6.5535,-12.6503,0;6.9712,-11.7417,0;7.2166,-12.4049,0;-.3737,-9.7963,0;-1.3679,-9.689,0;5.1709,-9.8331,0;6.1666,-9.7406,0;-1.2605,-8.6947,0;-.2663,-8.8021,0;6.0741,-8.7449,0;5.0784,-8.8374,0;-.4811,-10.7906,0;-1.4753,-10.6832,0;5.2634,-10.8288,0;6.2591,-10.7363,0;2.4659,1.622,0;-.1987,-7.5522,0;5.0294,-7.5866,0;
Duplicates	CHEMBL5185834_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p0.sdf