CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103817_p7_t0 (3930)

Formula C₃₈H₄₆N₁₁O₅

MW 736.85

InChIKey OHBCPCNJWIQQPW-DOIBEYQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.93

logP 4.4488

PSA 279.85

MR 203.779

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.53994

PM7_Total_Energy_ev -8809.0493

PM7_Electronic_Energy_ev -116277.27841

PM7_Dipole_Debye 24.87397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.319

PM7_LUMO_Energy_ev -2.944

PM7_COSMO_Area_square_ang 592.69

PM7_COSMO_Volue_cubic_ang 907.12

PM7_Electron_Affinity_ev 2.944

PM7_Ionization_Energy_ev 10.319

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -6.6315

PM7_Electronigativity_ev 6.6315

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 5.962954881355932

OPENEYE_Name [(4~{S})-4-[[(2~{R})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc3c[nH]c4c3cccc4)CCC[NH+]=C(N)N)NC(=O)C(Cc5c[nH]cn5)NC(=O)C

Canonical_SMILES NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)Cc1ccc2c(c1)cccc2)N

InChI 1/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/p+1/fC38H46N11O5/h42-43,46-49H,39-41H2/q+1

InChI_3D 1S/C38H46N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,43-44H,6,11,14,16-18,40-41H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)/t30-,31-,32+,33-/m0/s1

AuxInfo 1/1/N:28,1,2,3,4,32,5,6,7,10,33,9,8,34,11,29,30,31,12,13,14,22,18,15,16,19,21,17,20,38,35,36,37,23,26,24,25,27,43,44,45,41,40,42,39,46,49,47,48,50,51,54,52,53/E:(40,41)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;;d5s8;d6s11s15;d7;s9d11;d12s17;d10s17;d13;;;;;;;s22;s18;s19;s21;;s32;s32;s23s30;s24s29;s25s31;s26s33;d14s21;d27s34;s13s14;s12s20;s23;s27;s27;s22s37;s26s35;s25s36;s24s38;d22;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s41;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s40;/rC:11.1613,4.7839,0;10.4138,5.4567,0;;0,1.0058,0;10.9508,3.8058,0;9.4558,5.1513,0;.868,-.4978,0;9.7903,2.5148,0;8.8352,2.2026,0;.868,1.5138,0;8.2971,3.8622,0;3.2858,.5023,0;2.8124,4.6408,0;2.3098,3.1011,0;9.9993,3.4928,0;9.2526,4.1665,0;1.736,-.0012,0;8.0885,2.8764,0;2.6938,-.3125,0;1.736,1.0058,0;3.6222,4.054,0;5.8845,6.3661,0;3.6207,-3.1657,0;5.782,1.0756,0;5.8333,3.7209,0;4.4708,-.9275,0;7.2728,-2.6459,0;5.5755,7.3172,0;6.4241,2.3357,0;3.0028,-1.2636,0;4.5732,4.363,0;7.324,-.0006,0;6.3729,-.3096,0;7.633,-.9517,0;3.3117,-2.2146,0;5.4731,2.0267,0;5.5243,4.6719,0;5.4218,-.6186,0;3.3114,3.102,0;7.9419,-1.9028,0;2.0003,4.0567,0;2.6938,1.3169,0;2.9515,-3.9088,0;7.5817,-3.597,0;6.2946,-2.4379,0;5.2153,5.623,0;4.2628,-1.9057,0;5.1641,2.9778,0;5.1129,.3325,0;6.8626,6.1582,0;4.5988,-3.3737,0;6.7602,.8677,0;6.8114,3.5129,0;3.7277,-.2584,0;11.6371,4.9379,0;10.5191,5.9455,0;-.4327,-.2506,0;-.4337,1.2545,0;11.3225,3.4715,0;9.0841,5.4858,0;.8677,-.9978,0;10.162,2.1804,0;8.7314,1.7135,0;.868,2.0138,0;7.9263,4.1977,0;3.7858,.5023,0;2.8132,5.1408,0;2.0158,2.6966,0;6.0511,7.4717,0;5.1,7.1627,0;5.421,7.7927,0;6.2697,2.8112,0;6.5786,1.8601,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4187,4.8385,0;4.7277,3.8874,0;7.7995,.1539,0;7.1695,.4749,0;6.5274,-.7851,0;6.2184,.1659,0;8.1085,-.7972,0;7.1574,-1.1062,0;2.8362,-2.3691,0;4.9975,1.8722,0;5.9998,4.8264,0;5.5763,-1.0941,0;1.5253,4.2126,0;2.8483,1.7924,0;3.106,-4.3844,0;2.4625,-3.8048,0;8.0708,-3.7009,0;7.2471,-3.9685,0;5.96,-2.8095,0;6.1401,-1.9624,0;4.7263,5.727,0;4.6344,-2.2403,0;4.675,3.0817,0;4.6238,.4365,0;8.431,-2.0067,0;

Duplicates CHEMBL103817_p7_t0;CHEMBL104397_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p7_t0.sdf

Formula	C₃₈H₄₆N₁₁O₅
MW	736.85
InChIKey	OHBCPCNJWIQQPW-DOIBEYQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.93
logP	4.4488
PSA	279.85
MR	203.779
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.53994
PM7_Total_Energy_ev	-8809.0493
PM7_Electronic_Energy_ev	-116277.27841
PM7_Dipole_Debye	24.87397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.319
PM7_LUMO_Energy_ev	-2.944
PM7_COSMO_Area_square_ang	592.69
PM7_COSMO_Volue_cubic_ang	907.12
PM7_Electron_Affinity_ev	2.944
PM7_Ionization_Energy_ev	10.319
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-6.6315
PM7_Electronigativity_ev	6.6315
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	5.962954881355932
OPENEYE_Name	[(4~{S})-4-[[(2~{R})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc3c[nH]c4c3cccc4)CCC[NH+]=C(N)N)NC(=O)C(Cc5c[nH]cn5)NC(=O)C
Canonical_SMILES	NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)Cc1ccc2c(c1)cccc2)N
InChI	1/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/p+1/fC38H46N11O5/h42-43,46-49H,39-41H2/q+1
InChI_3D	1S/C38H46N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,43-44H,6,11,14,16-18,40-41H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)/t30-,31-,32+,33-/m0/s1
AuxInfo	1/1/N:28,1,2,3,4,32,5,6,7,10,33,9,8,34,11,29,30,31,12,13,14,22,18,15,16,19,21,17,20,38,35,36,37,23,26,24,25,27,43,44,45,41,40,42,39,46,49,47,48,50,51,54,52,53/E:(40,41)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;;d5s8;d6s11s15;d7;s9d11;d12s17;d10s17;d13;;;;;;;s22;s18;s19;s21;;s32;s32;s23s30;s24s29;s25s31;s26s33;d14s21;d27s34;s13s14;s12s20;s23;s27;s27;s22s37;s26s35;s25s36;s24s38;d22;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s41;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s40;/rC:11.1613,4.7839,0;10.4138,5.4567,0;;0,1.0058,0;10.9508,3.8058,0;9.4558,5.1513,0;.868,-.4978,0;9.7903,2.5148,0;8.8352,2.2026,0;.868,1.5138,0;8.2971,3.8622,0;3.2858,.5023,0;2.8124,4.6408,0;2.3098,3.1011,0;9.9993,3.4928,0;9.2526,4.1665,0;1.736,-.0012,0;8.0885,2.8764,0;2.6938,-.3125,0;1.736,1.0058,0;3.6222,4.054,0;5.8845,6.3661,0;3.6207,-3.1657,0;5.782,1.0756,0;5.8333,3.7209,0;4.4708,-.9275,0;7.2728,-2.6459,0;5.5755,7.3172,0;6.4241,2.3357,0;3.0028,-1.2636,0;4.5732,4.363,0;7.324,-.0006,0;6.3729,-.3096,0;7.633,-.9517,0;3.3117,-2.2146,0;5.4731,2.0267,0;5.5243,4.6719,0;5.4218,-.6186,0;3.3114,3.102,0;7.9419,-1.9028,0;2.0003,4.0567,0;2.6938,1.3169,0;2.9515,-3.9088,0;7.5817,-3.597,0;6.2946,-2.4379,0;5.2153,5.623,0;4.2628,-1.9057,0;5.1641,2.9778,0;5.1129,.3325,0;6.8626,6.1582,0;4.5988,-3.3737,0;6.7602,.8677,0;6.8114,3.5129,0;3.7277,-.2584,0;11.6371,4.9379,0;10.5191,5.9455,0;-.4327,-.2506,0;-.4337,1.2545,0;11.3225,3.4715,0;9.0841,5.4858,0;.8677,-.9978,0;10.162,2.1804,0;8.7314,1.7135,0;.868,2.0138,0;7.9263,4.1977,0;3.7858,.5023,0;2.8132,5.1408,0;2.0158,2.6966,0;6.0511,7.4717,0;5.1,7.1627,0;5.421,7.7927,0;6.2697,2.8112,0;6.5786,1.8601,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4187,4.8385,0;4.7277,3.8874,0;7.7995,.1539,0;7.1695,.4749,0;6.5274,-.7851,0;6.2184,.1659,0;8.1085,-.7972,0;7.1574,-1.1062,0;2.8362,-2.3691,0;4.9975,1.8722,0;5.9998,4.8264,0;5.5763,-1.0941,0;1.5253,4.2126,0;2.8483,1.7924,0;3.106,-4.3844,0;2.4625,-3.8048,0;8.0708,-3.7009,0;7.2471,-3.9685,0;5.96,-2.8095,0;6.1401,-1.9624,0;4.7263,5.727,0;4.6344,-2.2403,0;4.675,3.0817,0;4.6238,.4365,0;8.431,-2.0067,0;
Duplicates	CHEMBL103817_p7_t0;CHEMBL104397_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p7_t0.sdf