CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193515_s0_t0 (2536019)

Formula C₃₈H₄₆N₆O₅

MW 666.82

InChIKey YGEZGTLOXYNRNG-GYUVPDKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 20

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.4

logP 5.8753

PSA 148.42

MR 190.365

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.30645

PM7_Total_Energy_ev -7882.00955

PM7_Electronic_Energy_ev -96283.59508

PM7_Dipole_Debye 9.15438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 592.79

PM7_COSMO_Volue_cubic_ang 841.99

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 2.893546490066225

OPENEYE_Name (3~{S})-~{N}-[2-[[2-[6-[(4-indazol-1-ium-2-id-3-ylbenzoyl)amino]hexylamino]-2-oxo-ethyl]-isobutyl-amino]-2-oxo-ethyl]chromane-3-carboxamide

SMILES c1ccc2c(c1)c([n-][nH+]2)c3ccc(cc3)C(=O)NCCCCCCNC(=O)CN(C(=O)CNC(=O)C4Cc5ccccc5OC4)CC(C)C

Canonical_SMILES CC(CN(C(=O)CNC(=O)[C@@H]1COc2c(C1)cccc2)CC(=O)NCCCCCCNC(=O)c1ccc(cc1)c1[nH][nH]c2c1cccc2)C

InChI 1/C38H46N6O5/c1-26(2)23-44(35(46)22-41-38(48)30-21-29-11-5-8-14-33(29)49-25-30)24-34(45)39-19-9-3-4-10-20-40-37(47)28-17-15-27(16-18-28)36-31-12-6-7-13-32(31)42-43-36/h5-8,11-18,26,30H,3-4,9-10,19-25H2,1-2H3,(H4-,39,40,41,42,43,45,47,48)/f/h39-42H

InChI_3D 1S/C38H47N6O5/c1-26(2)23-44(35(46)22-41-38(48)30-21-29-11-5-8-14-33(29)49-25-30)24-34(45)39-19-9-3-4-10-20-40-37(47)28-17-15-27(16-18-28)36-31-12-6-7-13-32(31)42-43-36/h5-8,11-18,26,30,42-43H,3-4,9-10,19-25H2,1-2H3,(H,39,45)(H,40,47)(H,41,48)/t30-/m0/s1

AuxInfo 1/2/N:27,28,32,31,2,1,3,4,34,33,10,5,11,12,6,7,8,9,36,35,24,30,37,29,25,38,14,15,16,26,13,17,18,22,23,19,20,21,43,41,42,40,39,44,47,48,45,46,49/E:(1,2)(15,16)(17,18)/F:m/E:m/CRV:42+1,43-1/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-N+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d1;;;d6;s7;s2;d3;s4;s5;s6d7;s8d9;d10;s11s13;d12s16;d13s14;s15;;;;s16;;s21s24s25;;;s22;s23;;s31;s31;s32;s33;s34;;s27s28s37;s19;d17s39;s20s35;s21s30;s22s36;s23s29s37;d20;d21;d22;d23;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s40;s41;s42;s43;/rC:;-1.4576,-14.2183,0;0,1.0058,0;-1.495,-15.2233,0;.868,-.4979,0;3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;-.5717,-13.7531,0;.868,1.5137,0;-.6464,-15.7633,0;1.736,-.0013,0;3.0028,-1.2637,0;3.6239,-3.1757,0;.2773,-14.2816,0;1.736,1.0058,0;.2412,-15.2879,0;2.6938,-.3126,0;3.9329,-4.1268,0;3.728,-14.7078,0;6.4047,-11.7354,0;6.3534,-14.3806,0;1.1619,-13.8122,0;1.9801,-15.3502,0;2.0163,-14.3439,0;9.1868,-13.0753,0;9.957,-14.2614,0;6.7136,-12.6864,0;5.3753,-14.1726,0;5.8379,-7.188,0;6.1469,-8.139,0;5.529,-6.2369,0;6.4559,-9.0901,0;5.22,-5.2858,0;6.7649,-10.0412,0;8.0007,-13.8455,0;8.9789,-14.0534,0;3.2858,.5022,0;2.6938,1.3168,0;4.911,-4.3347,0;4.3972,-13.9647,0;7.0738,-10.9922,0;7.0226,-13.6375,0;3.2637,-4.8699,0;4.037,-15.6589,0;5.4265,-11.5274,0;6.6624,-15.3317,0;1.0897,-15.825,0;-.4327,-.2506,0;-1.8806,-13.9518,0;-.4337,1.2545,0;-1.9377,-15.4557,0;.8677,-.9979,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-.5534,-13.2534,0;.868,2.0137,0;-.6652,-16.263,0;1.4961,-13.4403,0;.8541,-13.4182,0;2.1348,-15.8257,0;2.4753,-15.2808,0;2.2032,-13.8801,0;8.6978,-12.9713,0;9.6759,-13.1793,0;9.2908,-12.5862,0;10.061,-13.7723,0;9.853,-14.7504,0;10.4461,-14.3654,0;7.1892,-12.5319,0;6.2381,-12.8409,0;5.2713,-14.6617,0;5.4793,-13.6836,0;5.3624,-7.3424,0;6.3135,-7.0335,0;5.6714,-8.2935,0;6.6225,-7.9845,0;5.0534,-6.3914,0;6.0045,-6.0824,0;5.9803,-9.2446,0;6.9314,-8.9356,0;4.7445,-5.4403,0;5.6955,-5.1313,0;6.2893,-10.1957,0;7.2404,-9.8867,0;7.8968,-14.3345,0;8.1047,-13.3564,0;8.8749,-14.5425,0;2.8483,1.7923,0;5.2456,-3.9632,0;4.2427,-13.4892,0;7.5629,-11.0962,0;

Duplicates CHEMBL5193515_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193515_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193515_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193515_s0_t0.sdf

Formula	C₃₈H₄₆N₆O₅
MW	666.82
InChIKey	YGEZGTLOXYNRNG-GYUVPDKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	20
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.4
logP	5.8753
PSA	148.42
MR	190.365
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.30645
PM7_Total_Energy_ev	-7882.00955
PM7_Electronic_Energy_ev	-96283.59508
PM7_Dipole_Debye	9.15438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	592.79
PM7_COSMO_Volue_cubic_ang	841.99
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	2.893546490066225
OPENEYE_Name	(3~{S})-~{N}-[2-[[2-[6-[(4-indazol-1-ium-2-id-3-ylbenzoyl)amino]hexylamino]-2-oxo-ethyl]-isobutyl-amino]-2-oxo-ethyl]chromane-3-carboxamide
SMILES	c1ccc2c(c1)c([n-][nH+]2)c3ccc(cc3)C(=O)NCCCCCCNC(=O)CN(C(=O)CNC(=O)C4Cc5ccccc5OC4)CC(C)C
Canonical_SMILES	CC(CN(C(=O)CNC(=O)[C@@H]1COc2c(C1)cccc2)CC(=O)NCCCCCCNC(=O)c1ccc(cc1)c1[nH][nH]c2c1cccc2)C
InChI	1/C38H46N6O5/c1-26(2)23-44(35(46)22-41-38(48)30-21-29-11-5-8-14-33(29)49-25-30)24-34(45)39-19-9-3-4-10-20-40-37(47)28-17-15-27(16-18-28)36-31-12-6-7-13-32(31)42-43-36/h5-8,11-18,26,30H,3-4,9-10,19-25H2,1-2H3,(H4-,39,40,41,42,43,45,47,48)/f/h39-42H
InChI_3D	1S/C38H47N6O5/c1-26(2)23-44(35(46)22-41-38(48)30-21-29-11-5-8-14-33(29)49-25-30)24-34(45)39-19-9-3-4-10-20-40-37(47)28-17-15-27(16-18-28)36-31-12-6-7-13-32(31)42-43-36/h5-8,11-18,26,30,42-43H,3-4,9-10,19-25H2,1-2H3,(H,39,45)(H,40,47)(H,41,48)/t30-/m0/s1
AuxInfo	1/2/N:27,28,32,31,2,1,3,4,34,33,10,5,11,12,6,7,8,9,36,35,24,30,37,29,25,38,14,15,16,26,13,17,18,22,23,19,20,21,43,41,42,40,39,44,47,48,45,46,49/E:(1,2)(15,16)(17,18)/F:m/E:m/CRV:42+1,43-1/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-N+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d1;;;d6;s7;s2;d3;s4;s5;s6d7;s8d9;d10;s11s13;d12s16;d13s14;s15;;;;s16;;s21s24s25;;;s22;s23;;s31;s31;s32;s33;s34;;s27s28s37;s19;d17s39;s20s35;s21s30;s22s36;s23s29s37;d20;d21;d22;d23;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s40;s41;s42;s43;/rC:;-1.4576,-14.2183,0;0,1.0058,0;-1.495,-15.2233,0;.868,-.4979,0;3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;-.5717,-13.7531,0;.868,1.5137,0;-.6464,-15.7633,0;1.736,-.0013,0;3.0028,-1.2637,0;3.6239,-3.1757,0;.2773,-14.2816,0;1.736,1.0058,0;.2412,-15.2879,0;2.6938,-.3126,0;3.9329,-4.1268,0;3.728,-14.7078,0;6.4047,-11.7354,0;6.3534,-14.3806,0;1.1619,-13.8122,0;1.9801,-15.3502,0;2.0163,-14.3439,0;9.1868,-13.0753,0;9.957,-14.2614,0;6.7136,-12.6864,0;5.3753,-14.1726,0;5.8379,-7.188,0;6.1469,-8.139,0;5.529,-6.2369,0;6.4559,-9.0901,0;5.22,-5.2858,0;6.7649,-10.0412,0;8.0007,-13.8455,0;8.9789,-14.0534,0;3.2858,.5022,0;2.6938,1.3168,0;4.911,-4.3347,0;4.3972,-13.9647,0;7.0738,-10.9922,0;7.0226,-13.6375,0;3.2637,-4.8699,0;4.037,-15.6589,0;5.4265,-11.5274,0;6.6624,-15.3317,0;1.0897,-15.825,0;-.4327,-.2506,0;-1.8806,-13.9518,0;-.4337,1.2545,0;-1.9377,-15.4557,0;.8677,-.9979,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-.5534,-13.2534,0;.868,2.0137,0;-.6652,-16.263,0;1.4961,-13.4403,0;.8541,-13.4182,0;2.1348,-15.8257,0;2.4753,-15.2808,0;2.2032,-13.8801,0;8.6978,-12.9713,0;9.6759,-13.1793,0;9.2908,-12.5862,0;10.061,-13.7723,0;9.853,-14.7504,0;10.4461,-14.3654,0;7.1892,-12.5319,0;6.2381,-12.8409,0;5.2713,-14.6617,0;5.4793,-13.6836,0;5.3624,-7.3424,0;6.3135,-7.0335,0;5.6714,-8.2935,0;6.6225,-7.9845,0;5.0534,-6.3914,0;6.0045,-6.0824,0;5.9803,-9.2446,0;6.9314,-8.9356,0;4.7445,-5.4403,0;5.6955,-5.1313,0;6.2893,-10.1957,0;7.2404,-9.8867,0;7.8968,-14.3345,0;8.1047,-13.3564,0;8.8749,-14.5425,0;2.8483,1.7923,0;5.2456,-3.9632,0;4.2427,-13.4892,0;7.5629,-11.0962,0;
Duplicates	CHEMBL5193515_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193515_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193515_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193515_s0_t0.sdf