CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194573_m2_s0_p0_t0 (2537190)

Formula C₃₈H₇₇N₅O

MW 620.06

InChIKey ZHINIGMHJVYRLB-ZTVOATTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 121

Rotat_Bonds 36

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 12.51

logP 11.538

PSA 71.46

MR 198.241

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.18294

PM7_Total_Energy_ev -6935.47164

PM7_Electronic_Energy_ev -77743.9834

PM7_Dipole_Debye 6.96748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev 1.354

PM7_COSMO_Area_square_ang 787.37

PM7_COSMO_Volue_cubic_ang 918.1

PM7_Electron_Affinity_ev -1.354

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 10.043

PM7_Global_Hardness_ev 5.0215

PM7_Global_Softness_ev 0.19914368216668327

PM7_Chemical_Potential_ev -3.6675

PM7_Electronigativity_ev 3.6675

PM7_Back_Donation_Energy_ev -1.255375

PM7_Electrophilicity_ev 1.3392966494075476

OPENEYE_Name 1-[8-[[~{N}-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3,3-trioctyl-urea

SMILES C(=N)(NCC1CC1)NCCCCCCCCN(C(=O)N(CCCCCCCC)CCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCN(C(=O)N(CCCCCCCC)CCCCCCCC)CCCCCCCCNC(=N)NCC1CC1

InChI 1/C38H77N5O/c1-4-7-10-13-19-24-31-42(32-25-20-14-11-8-5-2)38(44)43(33-26-21-15-12-9-6-3)34-27-22-17-16-18-23-30-40-37(39)41-35-36-28-29-36/h36H,4-35H2,1-3H3,(H3,39,40,41)/f/h39-41H

InChI_3D 1S/C38H77N5O/c1-4-7-10-13-19-24-31-42(32-25-20-14-11-8-5-2)38(44)43(33-26-21-15-12-9-6-3)34-27-22-17-16-18-23-30-40-37(39)41-35-36-28-29-36/h36H,4-35H2,1-3H3,(H3,39,40,41)

AuxInfo 1/1/N:6,7,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,3,4,34,35,36,37,38,9,5,1,2,39,41,40,42,43,44/E:(1,2)(4,5)(7,8)(10,11)(13,14)(19,20)(24,25)(28,29)(31,32)/F:m/E:m/rA:121nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;;;;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s22;s22;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;w1;s1s9;s1s34;s2s35s36;s2s37s38;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;/rC:-1.434,3.62,0;-11.4226,1.8238,0;;1,0,0;.5,.8682,0;-15.6748,6.869,0;-13.7486,-6.3976,0;-8.5682,-4.263,0;-.841,1.9926,0;-16.3174,6.1027,0;-13.5753,-5.4127,0;-9.5531,-4.0897,0;-16.9599,5.3365,0;-13.402,-4.4278,0;-10.538,-3.9164,0;-16.1936,4.694,0;-13.2287,-3.443,0;-11.5228,-3.7431,0;-15.4273,4.0514,0;-13.0554,-2.4581,0;-11.3495,-2.7582,0;-5.9585,2.893,0;-6.8981,2.5507,0;-5.019,3.2354,0;-14.661,3.4089,0;-12.8821,-1.4732,0;-11.1762,-1.7734,0;-7.8377,2.2083,0;-4.0794,3.5778,0;-13.8948,2.7664,0;-12.7088,-.4883,0;-11.003,-.7885,0;-8.7772,1.866,0;-3.1398,3.9201,0;-13.1285,2.1239,0;-12.5355,.4965,0;-10.8297,.1964,0;-9.7168,1.5236,0;-.4944,3.9623,0;-1.6073,2.6351,0;-2.2002,4.2625,0;-12.3622,1.4814,0;-10.6564,1.1812,0;-11.2494,2.8086,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-15.2917,6.5478,0;-16.058,7.1903,0;-15.3536,7.2522,0;-14.241,-6.3109,0;-13.2561,-6.4842,0;-13.8352,-6.89,0;-8.6549,-4.7554,0;-8.4816,-3.7705,0;-8.0758,-4.3496,0;-1.1622,1.6095,0;-.5197,2.3757,0;-16.7005,6.424,0;-15.9342,5.7815,0;-13.0828,-5.4993,0;-14.0677,-5.3261,0;-9.4664,-3.5973,0;-9.6397,-4.5821,0;-17.2811,4.9533,0;-17.343,5.6577,0;-12.9095,-4.5145,0;-13.8944,-4.3412,0;-10.4513,-3.424,0;-10.6246,-4.4088,0;-16.5148,4.3108,0;-15.8723,5.0771,0;-12.7362,-3.5296,0;-13.7211,-3.3563,0;-12.0153,-3.6565,0;-11.6095,-4.2355,0;-15.7486,3.6683,0;-15.1061,4.4346,0;-12.5629,-2.5447,0;-13.5478,-2.3714,0;-10.8571,-2.8449,0;-11.842,-2.6716,0;-5.7873,2.4233,0;-6.1297,3.3628,0;-7.0693,3.0205,0;-6.7269,2.0809,0;-4.8478,2.7656,0;-5.1901,3.7052,0;-14.9823,3.0258,0;-14.3398,3.7921,0;-12.3897,-1.5599,0;-13.3745,-1.3866,0;-10.6838,-1.86,0;-11.6687,-1.6867,0;-8.0088,2.6781,0;-7.6665,1.7385,0;-3.9082,3.108,0;-4.2506,4.0475,0;-14.216,2.3833,0;-13.5735,3.1496,0;-12.2164,-.575,0;-13.2012,-.4017,0;-10.5105,-.8751,0;-11.4954,-.7018,0;-8.9484,2.3358,0;-8.606,1.3962,0;-2.9686,3.4503,0;-3.311,4.3899,0;-13.4497,1.7408,0;-12.8072,2.507,0;-12.0431,.4099,0;-13.0279,.5832,0;-10.3372,.1097,0;-11.3221,.283,0;-9.888,1.9934,0;-9.5456,1.0538,0;-.4078,4.4548,0;-2.077,2.4639,0;-2.1136,4.7549,0;

Duplicates CHEMBL5194573_m2_s0_p0_t0;CHEMBL5222286_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t0.sdf

Formula	C₃₈H₇₇N₅O
MW	620.06
InChIKey	ZHINIGMHJVYRLB-ZTVOATTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	121
Rotat_Bonds	36
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	12.51
logP	11.538
PSA	71.46
MR	198.241
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.18294
PM7_Total_Energy_ev	-6935.47164
PM7_Electronic_Energy_ev	-77743.9834
PM7_Dipole_Debye	6.96748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	1.354
PM7_COSMO_Area_square_ang	787.37
PM7_COSMO_Volue_cubic_ang	918.1
PM7_Electron_Affinity_ev	-1.354
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	10.043
PM7_Global_Hardness_ev	5.0215
PM7_Global_Softness_ev	0.19914368216668327
PM7_Chemical_Potential_ev	-3.6675
PM7_Electronigativity_ev	3.6675
PM7_Back_Donation_Energy_ev	-1.255375
PM7_Electrophilicity_ev	1.3392966494075476
OPENEYE_Name	1-[8-[[~{N}-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3,3-trioctyl-urea
SMILES	C(=N)(NCC1CC1)NCCCCCCCCN(C(=O)N(CCCCCCCC)CCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCN(C(=O)N(CCCCCCCC)CCCCCCCC)CCCCCCCCNC(=N)NCC1CC1
InChI	1/C38H77N5O/c1-4-7-10-13-19-24-31-42(32-25-20-14-11-8-5-2)38(44)43(33-26-21-15-12-9-6-3)34-27-22-17-16-18-23-30-40-37(39)41-35-36-28-29-36/h36H,4-35H2,1-3H3,(H3,39,40,41)/f/h39-41H
InChI_3D	1S/C38H77N5O/c1-4-7-10-13-19-24-31-42(32-25-20-14-11-8-5-2)38(44)43(33-26-21-15-12-9-6-3)34-27-22-17-16-18-23-30-40-37(39)41-35-36-28-29-36/h36H,4-35H2,1-3H3,(H3,39,40,41)
AuxInfo	1/1/N:6,7,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,3,4,34,35,36,37,38,9,5,1,2,39,41,40,42,43,44/E:(1,2)(4,5)(7,8)(10,11)(13,14)(19,20)(24,25)(28,29)(31,32)/F:m/E:m/rA:121nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;;;;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s22;s22;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;w1;s1s9;s1s34;s2s35s36;s2s37s38;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;/rC:-1.434,3.62,0;-11.4226,1.8238,0;;1,0,0;.5,.8682,0;-15.6748,6.869,0;-13.7486,-6.3976,0;-8.5682,-4.263,0;-.841,1.9926,0;-16.3174,6.1027,0;-13.5753,-5.4127,0;-9.5531,-4.0897,0;-16.9599,5.3365,0;-13.402,-4.4278,0;-10.538,-3.9164,0;-16.1936,4.694,0;-13.2287,-3.443,0;-11.5228,-3.7431,0;-15.4273,4.0514,0;-13.0554,-2.4581,0;-11.3495,-2.7582,0;-5.9585,2.893,0;-6.8981,2.5507,0;-5.019,3.2354,0;-14.661,3.4089,0;-12.8821,-1.4732,0;-11.1762,-1.7734,0;-7.8377,2.2083,0;-4.0794,3.5778,0;-13.8948,2.7664,0;-12.7088,-.4883,0;-11.003,-.7885,0;-8.7772,1.866,0;-3.1398,3.9201,0;-13.1285,2.1239,0;-12.5355,.4965,0;-10.8297,.1964,0;-9.7168,1.5236,0;-.4944,3.9623,0;-1.6073,2.6351,0;-2.2002,4.2625,0;-12.3622,1.4814,0;-10.6564,1.1812,0;-11.2494,2.8086,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-15.2917,6.5478,0;-16.058,7.1903,0;-15.3536,7.2522,0;-14.241,-6.3109,0;-13.2561,-6.4842,0;-13.8352,-6.89,0;-8.6549,-4.7554,0;-8.4816,-3.7705,0;-8.0758,-4.3496,0;-1.1622,1.6095,0;-.5197,2.3757,0;-16.7005,6.424,0;-15.9342,5.7815,0;-13.0828,-5.4993,0;-14.0677,-5.3261,0;-9.4664,-3.5973,0;-9.6397,-4.5821,0;-17.2811,4.9533,0;-17.343,5.6577,0;-12.9095,-4.5145,0;-13.8944,-4.3412,0;-10.4513,-3.424,0;-10.6246,-4.4088,0;-16.5148,4.3108,0;-15.8723,5.0771,0;-12.7362,-3.5296,0;-13.7211,-3.3563,0;-12.0153,-3.6565,0;-11.6095,-4.2355,0;-15.7486,3.6683,0;-15.1061,4.4346,0;-12.5629,-2.5447,0;-13.5478,-2.3714,0;-10.8571,-2.8449,0;-11.842,-2.6716,0;-5.7873,2.4233,0;-6.1297,3.3628,0;-7.0693,3.0205,0;-6.7269,2.0809,0;-4.8478,2.7656,0;-5.1901,3.7052,0;-14.9823,3.0258,0;-14.3398,3.7921,0;-12.3897,-1.5599,0;-13.3745,-1.3866,0;-10.6838,-1.86,0;-11.6687,-1.6867,0;-8.0088,2.6781,0;-7.6665,1.7385,0;-3.9082,3.108,0;-4.2506,4.0475,0;-14.216,2.3833,0;-13.5735,3.1496,0;-12.2164,-.575,0;-13.2012,-.4017,0;-10.5105,-.8751,0;-11.4954,-.7018,0;-8.9484,2.3358,0;-8.606,1.3962,0;-2.9686,3.4503,0;-3.311,4.3899,0;-13.4497,1.7408,0;-12.8072,2.507,0;-12.0431,.4099,0;-13.0279,.5832,0;-10.3372,.1097,0;-11.3221,.283,0;-9.888,1.9934,0;-9.5456,1.0538,0;-.4078,4.4548,0;-2.077,2.4639,0;-2.1136,4.7549,0;
Duplicates	CHEMBL5194573_m2_s0_p0_t0;CHEMBL5222286_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t0.sdf