CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177549_p0 (93811)

Formula C₄₁H₅₂N₆O₅

MW 708.9

InChIKey RXBWRFDZXRAEJT-VYIVNRNYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.11

logP 5.5477

PSA 145.78

MR 205.826

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.19587

PM7_Total_Energy_ev -8331.93584

PM7_Electronic_Energy_ev -109099.16722

PM7_Dipole_Debye 7.13653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 617.04

PM7_COSMO_Volue_cubic_ang 907.12

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 3.273583289868301

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S},2~{R})-1-benzyl-3-[(1~{S},2~{S},4~{R})-2-(~{tert}-butylcarbamoyl)-4-(4-pyridylmethoxy)-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide

SMILES c1ccc(cc1)CC(C(CN2CCC(CC2C(=O)NC(C)(C)C)OCc3ccncc3)O)NC(=O)C(C(C)C)NC(=O)c4ccc5ccccc5n4

Canonical_SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(n1)cccc2)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1

InChI 1/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/f/h44-46H

InChI_3D 1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1

AuxInfo 1/1/N:29,30,31,32,33,1,3,4,2,5,8,9,6,10,7,11,12,13,24,14,15,26,34,25,36,35,38,17,18,16,28,19,20,39,27,40,37,21,22,23,41,42,43,47,45,46,44,51,48,49,50,52/E:(1,2)(3,4,5)(7,8)(11,12)(17,18)(20,21)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;;d12;s13;d6s7;d8s9;s12d13;d10s16;s11;s20;;;;;s24;s22s25;s24s25;;;;;;s17;s18;;s23;s29s30s37;s34;s36s39;s31s32s33;s14d15;s19d20;s26s27s36;s21s37;s22s41;s23s39;d21;d22;d23;s40;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s45;s46;s47;s51;/rC:2.0099,8.3641,0;;1.5027,7.5021,0;3.0099,8.3616,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;.8707,1.5185,0;3.4805,-.0073,0;13.7706,6.8369,0;14.0794,8.5442,0;14.7598,6.658,0;15.0685,8.3653,0;1.7371,0,0;3.0058,6.6177,0;13.4355,7.7791,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;7.7429,5.6094,0;4.7321,3.8608,0;8.8834,8.9535,0;9.7429,7.4464,0;8.0102,8.4556,0;8.8697,6.9484,0;9.7453,8.4464,0;6.5915,2.6188,0;6.2182,1.2548,0;10.0528,4.3192,0;9.2432,5.4788,0;8.8932,3.5097,0;3.8727,5.0975,0;12.4514,7.957,0;6.4787,6.5836,0;5.2275,2.9921,0;5.7229,2.1235,0;4.7414,5.5928,0;5.61,6.0882,0;9.0682,4.4942,0;15.4138,7.4214,0;2.6125,1.5125,0;7.9989,7.4505,0;4.3588,2.4968,0;8.0836,4.6692,0;5.2367,4.7242,0;5.2168,.9922,0;6.7584,5.7844,0;3.7321,3.8661,0;5.1147,6.9569,0;11.4674,8.135,0;1.7622,8.7984,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;.8707,2.0185,0;3.9121,-.2597,0;13.447,6.4558,0;13.9097,9.0146,0;14.9274,6.187,0;15.3905,8.7479,0;9.2076,9.3342,0;8.5644,9.3386,0;9.9118,6.9758,0;10.2356,7.5315,0;7.8426,8.9267,0;7.517,8.3733,0;9.1898,6.5643,0;9.9193,8.9152,0;6.3439,3.0532,0;6.8392,2.1845,0;7.0259,2.8665,0;6.6526,1.5025,0;5.7839,1.0071,0;6.4659,.8204,0;9.9652,3.8269,0;10.1403,4.8115,0;10.545,4.2317,0;9.7355,5.3913,0;8.7509,5.5663,0;9.3307,5.9711,0;8.4009,3.5972,0;9.3854,3.4221,0;8.8056,3.0174,0;4.1204,4.6631,0;3.4383,4.8498,0;12.5404,8.4491,0;12.3624,7.465,0;6.7264,6.1492,0;6.231,7.0179,0;5.6618,3.2398,0;5.2885,1.8758,0;4.4937,6.0272,0;5.8577,5.6539,0;3.9271,2.7491,0;7.7617,4.2867,0;5.7367,4.7215,0;5.367,7.3886,0;

Duplicates ChEBI177549_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p0.sdf

Formula	C₄₁H₅₂N₆O₅
MW	708.9
InChIKey	RXBWRFDZXRAEJT-VYIVNRNYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.11
logP	5.5477
PSA	145.78
MR	205.826
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.19587
PM7_Total_Energy_ev	-8331.93584
PM7_Electronic_Energy_ev	-109099.16722
PM7_Dipole_Debye	7.13653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	617.04
PM7_COSMO_Volue_cubic_ang	907.12
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	3.273583289868301
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S},2~{R})-1-benzyl-3-[(1~{S},2~{S},4~{R})-2-(~{tert}-butylcarbamoyl)-4-(4-pyridylmethoxy)-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
SMILES	c1ccc(cc1)CC(C(CN2CCC(CC2C(=O)NC(C)(C)C)OCc3ccncc3)O)NC(=O)C(C(C)C)NC(=O)c4ccc5ccccc5n4
Canonical_SMILES	O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(n1)cccc2)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
InChI	1/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/f/h44-46H
InChI_3D	1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
AuxInfo	1/1/N:29,30,31,32,33,1,3,4,2,5,8,9,6,10,7,11,12,13,24,14,15,26,34,25,36,35,38,17,18,16,28,19,20,39,27,40,37,21,22,23,41,42,43,47,45,46,44,51,48,49,50,52/E:(1,2)(3,4,5)(7,8)(11,12)(17,18)(20,21)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;;d12;s13;d6s7;d8s9;s12d13;d10s16;s11;s20;;;;;s24;s22s25;s24s25;;;;;;s17;s18;;s23;s29s30s37;s34;s36s39;s31s32s33;s14d15;s19d20;s26s27s36;s21s37;s22s41;s23s39;d21;d22;d23;s40;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s45;s46;s47;s51;/rC:2.0099,8.3641,0;;1.5027,7.5021,0;3.0099,8.3616,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;.8707,1.5185,0;3.4805,-.0073,0;13.7706,6.8369,0;14.0794,8.5442,0;14.7598,6.658,0;15.0685,8.3653,0;1.7371,0,0;3.0058,6.6177,0;13.4355,7.7791,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;7.7429,5.6094,0;4.7321,3.8608,0;8.8834,8.9535,0;9.7429,7.4464,0;8.0102,8.4556,0;8.8697,6.9484,0;9.7453,8.4464,0;6.5915,2.6188,0;6.2182,1.2548,0;10.0528,4.3192,0;9.2432,5.4788,0;8.8932,3.5097,0;3.8727,5.0975,0;12.4514,7.957,0;6.4787,6.5836,0;5.2275,2.9921,0;5.7229,2.1235,0;4.7414,5.5928,0;5.61,6.0882,0;9.0682,4.4942,0;15.4138,7.4214,0;2.6125,1.5125,0;7.9989,7.4505,0;4.3588,2.4968,0;8.0836,4.6692,0;5.2367,4.7242,0;5.2168,.9922,0;6.7584,5.7844,0;3.7321,3.8661,0;5.1147,6.9569,0;11.4674,8.135,0;1.7622,8.7984,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;.8707,2.0185,0;3.9121,-.2597,0;13.447,6.4558,0;13.9097,9.0146,0;14.9274,6.187,0;15.3905,8.7479,0;9.2076,9.3342,0;8.5644,9.3386,0;9.9118,6.9758,0;10.2356,7.5315,0;7.8426,8.9267,0;7.517,8.3733,0;9.1898,6.5643,0;9.9193,8.9152,0;6.3439,3.0532,0;6.8392,2.1845,0;7.0259,2.8665,0;6.6526,1.5025,0;5.7839,1.0071,0;6.4659,.8204,0;9.9652,3.8269,0;10.1403,4.8115,0;10.545,4.2317,0;9.7355,5.3913,0;8.7509,5.5663,0;9.3307,5.9711,0;8.4009,3.5972,0;9.3854,3.4221,0;8.8056,3.0174,0;4.1204,4.6631,0;3.4383,4.8498,0;12.5404,8.4491,0;12.3624,7.465,0;6.7264,6.1492,0;6.231,7.0179,0;5.6618,3.2398,0;5.2885,1.8758,0;4.4937,6.0272,0;5.8577,5.6539,0;3.9271,2.7491,0;7.7617,4.2867,0;5.7367,4.7215,0;5.367,7.3886,0;
Duplicates	ChEBI177549_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177549_p0.sdf