CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105796_p0 (6033)

Formula C₃₂H₃₈N₈O₃

MW 582.7

InChIKey AOSRCFXXOGHDIG-SQQOHCQJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.72

logP 4.6676

PSA 148.16

MR 167.995

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.48308

PM7_Total_Energy_ev -6817.52788

PM7_Electronic_Energy_ev -71134.30688

PM7_Dipole_Debye 3.31539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 571.22

PM7_COSMO_Volue_cubic_ang 721.17

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.8187984409799554

OPENEYE_Name 1-[2-[[(2~{S})-2-hydroxypropyl]amino]-2-methyl-propyl]-3-[(3~{R})-2-oxo-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3~{H}-1-benzazepin-3-yl]urea

SMILES c1ccc(c(c1)c2ccc(cc2)CN3c4ccccc4CCC(C3=O)NC(=O)NCC(C)(C)NCC(C)O)c5nn[nH]n5

Canonical_SMILES C[C@@H](CNC(CNC(=O)N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)cccc2)(C)C)O

InChI 1/C32H38N8O3/c1-21(41)18-34-32(2,3)20-33-31(43)35-27-17-16-24-8-4-7-11-28(24)40(30(27)42)19-22-12-14-23(15-13-22)25-9-5-6-10-26(25)29-36-38-39-37-29/h4-15,21,27,34,41H,16-20H2,1-3H3,(H2,33,35,43)(H,36,37,38,39)/f/h33,35,38H

InChI_3D 1S/C32H38N8O3/c1-21(41)18-34-32(2,3)20-33-31(43)35-27-17-16-24-8-4-7-11-28(24)40(30(27)42)19-22-12-14-23(15-13-22)25-9-5-6-10-26(25)29-36-38-39-37-29/h4-15,21,27,34,41H,16-20H2,1-3H3,(H2,33,35,43)(H,36,37,38,39)/t21-,27+/m0/s1

AuxInfo 1/1/N:25,26,27,3,1,2,4,9,5,6,12,10,11,7,8,22,23,29,28,30,31,17,13,16,14,15,24,18,19,20,21,32,39,40,38,33,34,35,36,37,43,41,42/E:(2,3)(12,13)(14,15)(36,37)(38,39)/F:25,26,27,3,1,2,4,9,5,6,12,10,11,7,8,22,23,29,28,30,31,17,13,16,14,15,24,18,19,20,21,32,39,40,38,34,33,36,35,37,43,41,42/E:(2,3)(12,13)(14,15)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;;s16;s22;s20s23;;;;s17;;;s25s29;s26s27s30;s19;d19;d33;s34s35;s18s20s28;s21s24;s21s30;s29s32;d20;d21;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s38;s39;s40;s43;/rC:3.9007,-8.0167,0;3.1727,-8.7023,0;3.9596,.4979,0;3.9567,-.5076,0;3.6766,-7.0421,0;2.2108,-8.4104,0;1.3657,-4.7542,0;3.0566,-4.3654,0;3.0895,1.006,0;1.1405,-3.7745,0;2.8314,-3.3858,0;3.0837,-1.0052,0;2.3226,-5.0447,0;2.7147,-6.7502,0;1.9769,-7.4328,0;2.222,.5029,0;1.8722,-3.0854,0;2.2192,-.5026,0;1.02,-7.1424,0;.436,-.9143,0;-1.7132,-.2551,0;1.429,1.1418,0;.4384,.9159,0;;-7.6908,-1.5154,0;-3.9896,.7869,0;-5.2868,.2237,0;1.6481,-2.1108,0;-5.7126,-1.2208,0;-3.4263,-.5103,0;-6.7017,-1.3681,0;-4.3565,-.1433,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-.7829,-.6221,0;-2.4961,-.8772,0;-4.7235,-1.0735,0;-.1876,-1.696,0;-1.8605,.734,0;-6.5544,-2.3572,0;4.3791,-8.1619,0;3.2868,-9.1891,0;4.3936,.7462,0;4.3887,-.7594,0;4.042,-6.7009,0;1.8468,-8.7532,0;1.0002,-5.0953,0;3.5344,-4.5128,0;3.0903,1.506,0;.662,-3.6293,0;3.1984,-3.0462,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-7.6171,-2.01,0;-7.7644,-1.0209,0;-8.1853,-1.5891,0;-3.5244,.6035,0;-4.4547,.9704,0;-3.8061,1.2521,0;-5.4703,-.2414,0;-5.1033,.6888,0;-5.7519,.4072,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-5.7863,-.7263,0;-5.639,-1.7154,0;-3.2428,-.0452,0;-3.6098,-.9754,0;-6.7754,-.8736,0;-1.0722,-7.3361,0;-.7093,-1.1167,0;-2.4224,-1.3718,0;-4.4125,-1.465,0;-6.9459,-2.6683,0;

Duplicates CHEMBL105796_p0;CHEMBL322233_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105796_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105796_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105796_p0.sdf

Formula	C₃₂H₃₈N₈O₃
MW	582.7
InChIKey	AOSRCFXXOGHDIG-SQQOHCQJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.72
logP	4.6676
PSA	148.16
MR	167.995
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.48308
PM7_Total_Energy_ev	-6817.52788
PM7_Electronic_Energy_ev	-71134.30688
PM7_Dipole_Debye	3.31539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	571.22
PM7_COSMO_Volue_cubic_ang	721.17
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.8187984409799554
OPENEYE_Name	1-[2-[[(2~{S})-2-hydroxypropyl]amino]-2-methyl-propyl]-3-[(3~{R})-2-oxo-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3~{H}-1-benzazepin-3-yl]urea
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3c4ccccc4CCC(C3=O)NC(=O)NCC(C)(C)NCC(C)O)c5nn[nH]n5
Canonical_SMILES	C[C@@H](CNC(CNC(=O)N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)cccc2)(C)C)O
InChI	1/C32H38N8O3/c1-21(41)18-34-32(2,3)20-33-31(43)35-27-17-16-24-8-4-7-11-28(24)40(30(27)42)19-22-12-14-23(15-13-22)25-9-5-6-10-26(25)29-36-38-39-37-29/h4-15,21,27,34,41H,16-20H2,1-3H3,(H2,33,35,43)(H,36,37,38,39)/f/h33,35,38H
InChI_3D	1S/C32H38N8O3/c1-21(41)18-34-32(2,3)20-33-31(43)35-27-17-16-24-8-4-7-11-28(24)40(30(27)42)19-22-12-14-23(15-13-22)25-9-5-6-10-26(25)29-36-38-39-37-29/h4-15,21,27,34,41H,16-20H2,1-3H3,(H2,33,35,43)(H,36,37,38,39)/t21-,27+/m0/s1
AuxInfo	1/1/N:25,26,27,3,1,2,4,9,5,6,12,10,11,7,8,22,23,29,28,30,31,17,13,16,14,15,24,18,19,20,21,32,39,40,38,33,34,35,36,37,43,41,42/E:(2,3)(12,13)(14,15)(36,37)(38,39)/F:25,26,27,3,1,2,4,9,5,6,12,10,11,7,8,22,23,29,28,30,31,17,13,16,14,15,24,18,19,20,21,32,39,40,38,34,33,36,35,37,43,41,42/E:(2,3)(12,13)(14,15)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;;s16;s22;s20s23;;;;s17;;;s25s29;s26s27s30;s19;d19;d33;s34s35;s18s20s28;s21s24;s21s30;s29s32;d20;d21;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s38;s39;s40;s43;/rC:3.9007,-8.0167,0;3.1727,-8.7023,0;3.9596,.4979,0;3.9567,-.5076,0;3.6766,-7.0421,0;2.2108,-8.4104,0;1.3657,-4.7542,0;3.0566,-4.3654,0;3.0895,1.006,0;1.1405,-3.7745,0;2.8314,-3.3858,0;3.0837,-1.0052,0;2.3226,-5.0447,0;2.7147,-6.7502,0;1.9769,-7.4328,0;2.222,.5029,0;1.8722,-3.0854,0;2.2192,-.5026,0;1.02,-7.1424,0;.436,-.9143,0;-1.7132,-.2551,0;1.429,1.1418,0;.4384,.9159,0;;-7.6908,-1.5154,0;-3.9896,.7869,0;-5.2868,.2237,0;1.6481,-2.1108,0;-5.7126,-1.2208,0;-3.4263,-.5103,0;-6.7017,-1.3681,0;-4.3565,-.1433,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-.7829,-.6221,0;-2.4961,-.8772,0;-4.7235,-1.0735,0;-.1876,-1.696,0;-1.8605,.734,0;-6.5544,-2.3572,0;4.3791,-8.1619,0;3.2868,-9.1891,0;4.3936,.7462,0;4.3887,-.7594,0;4.042,-6.7009,0;1.8468,-8.7532,0;1.0002,-5.0953,0;3.5344,-4.5128,0;3.0903,1.506,0;.662,-3.6293,0;3.1984,-3.0462,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-7.6171,-2.01,0;-7.7644,-1.0209,0;-8.1853,-1.5891,0;-3.5244,.6035,0;-4.4547,.9704,0;-3.8061,1.2521,0;-5.4703,-.2414,0;-5.1033,.6888,0;-5.7519,.4072,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-5.7863,-.7263,0;-5.639,-1.7154,0;-3.2428,-.0452,0;-3.6098,-.9754,0;-6.7754,-.8736,0;-1.0722,-7.3361,0;-.7093,-1.1167,0;-2.4224,-1.3718,0;-4.4125,-1.465,0;-6.9459,-2.6683,0;
Duplicates	CHEMBL105796_p0;CHEMBL322233_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105796_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105796_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105796_p0.sdf