CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104010_p0_t1 (4129)

Formula C₃₁H₄₂N₁₃O₅

MW 676.76

InChIKey ZACRQOAPRSMDDR-IFOZADOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 18

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -4.52

logP 2.0187

PSA 308.53

MR 178.419

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.9531

PM7_Total_Energy_ev -8267.35514

PM7_Electronic_Energy_ev -101331.52995

PM7_Dipole_Debye 17.73858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.422

PM7_LUMO_Energy_ev -3.144

PM7_COSMO_Area_square_ang 568.17

PM7_COSMO_Volue_cubic_ang 812.95

PM7_Electron_Affinity_ev 3.144

PM7_Ionization_Energy_ev 10.422

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -6.783

PM7_Electronigativity_ev 6.783

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 6.321666529266282

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(Cc4cnc[nH]4)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](Cc1[nH]cnc1)NC(=O)C)Cc1[nH]cnc1)N

InChI 1/C31H41N13O5/c1-17(45)41-25(10-19-13-35-15-39-19)29(48)44-26(11-20-14-36-16-40-20)30(49)42-23(7-4-8-37-31(33)34)28(47)43-24(27(32)46)9-18-12-38-22-6-3-2-5-21(18)22/h2-3,5-6,12-16,23-26,38H,4,7-11H2,1H3,(H2,32,46)(H,35,39)(H,36,40)(H,41,45)(H,42,49)(H,43,47)(H,44,48)(H4,33,34,37)/p+1/fC31H42N13O5/h37,39-44H,32-34H2/q+1

InChI_3D 1S/C31H42N13O5/c1-17(45)41-25(10-19-13-35-15-39-19)29(48)44-26(11-20-14-36-16-40-20)30(49)42-23(7-4-8-37-31(33)34)28(47)43-24(27(32)46)9-18-12-38-22-6-3-2-5-21(18)22/h2-3,5-6,12-16,23-26,37-38H,4,7-11,33-34H2,1H3,(H2,32,46)(H,35,39)(H,36,40)(H,41,45)(H,42,49)(H,43,47)(H,44,48)/t23-,24-,25-,26-/m0/s1

AuxInfo 1/1/N:21,1,2,25,3,4,26,27,22,23,24,7,5,6,8,9,15,11,13,14,10,12,31,28,29,30,16,19,17,18,20,37,38,39,32,33,44,34,35,36,40,43,41,42,45,46,49,47,48/E:(33,34)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3;d7s10;d4s10;d5;d6;;;;;;;s15;s11;s13;s14;;s25;s25;s16s22;s17s23;s18s24;s19s26;s5d8;s6d9;s7s12;s8s13;s9s14;s16;s20;s20;s15s29;s19s28;s17s30;s18s31;d20s27;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-1.4266,-7.2608,0;4.6608,-7.6571,0;3.2858,.5023,0;-2.6335,-8.3442,0;5.8677,-6.5736,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-1.0227,-8.1756,0;4.2569,-6.7422,0;2.2207,-9.7506,0;4.2628,-1.9057,0;1.1416,-7.6134,0;2.5086,-5.3482,0;2.9515,-3.9088,0;-2.6083,-3.6121,0;3.1989,-9.9585,0;3.0028,-1.2636,0;-.0445,-8.3836,0;3.2787,-6.5343,0;.0171,-3.2849,0;.9953,-3.4929,0;-.961,-3.077,0;3.3117,-2.2146,0;.9336,-8.5916,0;2.3006,-6.3263,0;1.9734,-3.7009,0;-2.4226,-7.3651,0;5.6568,-7.5528,0;2.6938,1.3169,0;-1.764,-8.8472,0;4.9982,-6.0707,0;5.0059,-2.5748,0;-3.5864,-3.4042,0;-2.2993,-4.5632,0;1.9117,-8.7995,0;3.6207,-3.1657,0;2.0926,-7.3044,0;1.7654,-4.679,0;-1.9391,-2.869,0;1.5515,-10.4937,0;4.4708,-.9275,0;.3985,-6.9442,0;3.4596,-5.0392,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-1.1758,-6.8282,0;4.41,-8.0896,0;3.7858,.5023,0;-3.0906,-8.5468,0;6.3248,-6.3711,0;3.3028,-9.4695,0;3.0949,-10.4476,0;3.6879,-10.0625,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0594,-7.8945,0;-.1485,-8.8727,0;3.1748,-7.0233,0;3.3827,-6.0452,0;.1211,-2.7959,0;-.0868,-3.774,0;1.0992,-3.0038,0;.8913,-3.982,0;-.857,-2.5879,0;-1.065,-3.5661,0;2.8362,-2.3691,0;.8296,-9.0806,0;1.8115,-6.2223,0;2.0774,-3.2118,0;2.8483,1.7924,0;-1.7112,-9.3444,0;4.9454,-5.5735,0;5.4815,-2.4204,0;4.9019,-3.0639,0;-3.7409,-2.9286,0;-3.921,-3.7757,0;-2.6339,-4.9348,0;-1.8103,-4.6672,0;2.2463,-8.428,0;4.1098,-3.2697,0;2.4642,-7.639,0;1.2899,-4.8335,0;-2.0936,-2.3935,0;

Duplicates CHEMBL104010_p0_t1;CHEMBL104010_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t1.sdf

Formula	C₃₁H₄₂N₁₃O₅
MW	676.76
InChIKey	ZACRQOAPRSMDDR-IFOZADOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	18
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-4.52
logP	2.0187
PSA	308.53
MR	178.419
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.9531
PM7_Total_Energy_ev	-8267.35514
PM7_Electronic_Energy_ev	-101331.52995
PM7_Dipole_Debye	17.73858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.422
PM7_LUMO_Energy_ev	-3.144
PM7_COSMO_Area_square_ang	568.17
PM7_COSMO_Volue_cubic_ang	812.95
PM7_Electron_Affinity_ev	3.144
PM7_Ionization_Energy_ev	10.422
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-6.783
PM7_Electronigativity_ev	6.783
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	6.321666529266282
OPENEYE_Name	[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(Cc4cnc[nH]4)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](Cc1[nH]cnc1)NC(=O)C)Cc1[nH]cnc1)N
InChI	1/C31H41N13O5/c1-17(45)41-25(10-19-13-35-15-39-19)29(48)44-26(11-20-14-36-16-40-20)30(49)42-23(7-4-8-37-31(33)34)28(47)43-24(27(32)46)9-18-12-38-22-6-3-2-5-21(18)22/h2-3,5-6,12-16,23-26,38H,4,7-11H2,1H3,(H2,32,46)(H,35,39)(H,36,40)(H,41,45)(H,42,49)(H,43,47)(H,44,48)(H4,33,34,37)/p+1/fC31H42N13O5/h37,39-44H,32-34H2/q+1
InChI_3D	1S/C31H42N13O5/c1-17(45)41-25(10-19-13-35-15-39-19)29(48)44-26(11-20-14-36-16-40-20)30(49)42-23(7-4-8-37-31(33)34)28(47)43-24(27(32)46)9-18-12-38-22-6-3-2-5-21(18)22/h2-3,5-6,12-16,23-26,37-38H,4,7-11,33-34H2,1H3,(H2,32,46)(H,35,39)(H,36,40)(H,41,45)(H,42,49)(H,43,47)(H,44,48)/t23-,24-,25-,26-/m0/s1
AuxInfo	1/1/N:21,1,2,25,3,4,26,27,22,23,24,7,5,6,8,9,15,11,13,14,10,12,31,28,29,30,16,19,17,18,20,37,38,39,32,33,44,34,35,36,40,43,41,42,45,46,49,47,48/E:(33,34)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3;d7s10;d4s10;d5;d6;;;;;;;s15;s11;s13;s14;;s25;s25;s16s22;s17s23;s18s24;s19s26;s5d8;s6d9;s7s12;s8s13;s9s14;s16;s20;s20;s15s29;s19s28;s17s30;s18s31;d20s27;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-1.4266,-7.2608,0;4.6608,-7.6571,0;3.2858,.5023,0;-2.6335,-8.3442,0;5.8677,-6.5736,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-1.0227,-8.1756,0;4.2569,-6.7422,0;2.2207,-9.7506,0;4.2628,-1.9057,0;1.1416,-7.6134,0;2.5086,-5.3482,0;2.9515,-3.9088,0;-2.6083,-3.6121,0;3.1989,-9.9585,0;3.0028,-1.2636,0;-.0445,-8.3836,0;3.2787,-6.5343,0;.0171,-3.2849,0;.9953,-3.4929,0;-.961,-3.077,0;3.3117,-2.2146,0;.9336,-8.5916,0;2.3006,-6.3263,0;1.9734,-3.7009,0;-2.4226,-7.3651,0;5.6568,-7.5528,0;2.6938,1.3169,0;-1.764,-8.8472,0;4.9982,-6.0707,0;5.0059,-2.5748,0;-3.5864,-3.4042,0;-2.2993,-4.5632,0;1.9117,-8.7995,0;3.6207,-3.1657,0;2.0926,-7.3044,0;1.7654,-4.679,0;-1.9391,-2.869,0;1.5515,-10.4937,0;4.4708,-.9275,0;.3985,-6.9442,0;3.4596,-5.0392,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-1.1758,-6.8282,0;4.41,-8.0896,0;3.7858,.5023,0;-3.0906,-8.5468,0;6.3248,-6.3711,0;3.3028,-9.4695,0;3.0949,-10.4476,0;3.6879,-10.0625,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0594,-7.8945,0;-.1485,-8.8727,0;3.1748,-7.0233,0;3.3827,-6.0452,0;.1211,-2.7959,0;-.0868,-3.774,0;1.0992,-3.0038,0;.8913,-3.982,0;-.857,-2.5879,0;-1.065,-3.5661,0;2.8362,-2.3691,0;.8296,-9.0806,0;1.8115,-6.2223,0;2.0774,-3.2118,0;2.8483,1.7924,0;-1.7112,-9.3444,0;4.9454,-5.5735,0;5.4815,-2.4204,0;4.9019,-3.0639,0;-3.7409,-2.9286,0;-3.921,-3.7757,0;-2.6339,-4.9348,0;-1.8103,-4.6672,0;2.2463,-8.428,0;4.1098,-3.2697,0;2.4642,-7.639,0;1.2899,-4.8335,0;-2.0936,-2.3935,0;
Duplicates	CHEMBL104010_p0_t1;CHEMBL104010_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104010_p0_t1.sdf