CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110974_s0_p7 (11886)

Formula C₃₁H₄₃N₇O₄

MW 577.73

InChIKey ZRTZOFLISQZDAV-ADBXCAKTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.57

logP 3.1484

PSA 205.3

MR 177.356

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.51968

PM7_Total_Energy_ev -6859.09507

PM7_Electronic_Energy_ev -76728.60804

PM7_Dipole_Debye 26.63394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.025

PM7_LUMO_Energy_ev -6.233

PM7_COSMO_Area_square_ang 551.4

PM7_COSMO_Volue_cubic_ang 705.45

PM7_Electron_Affinity_ev 6.233

PM7_Ionization_Energy_ev 13.025

PM7_Energy_Gap_ev 6.792

PM7_Global_Hardness_ev 3.396

PM7_Global_Softness_ev 0.2944640753828033

PM7_Chemical_Potential_ev -9.629

PM7_Electronigativity_ev 9.629

PM7_Back_Donation_Energy_ev -0.849

PM7_Electrophilicity_ev 13.651007214369846

OPENEYE_Name 2-[4-[[8-[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]-2-butyl-4-oxo-3,8-diaza-1-azoniaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoate

SMILES c1ccc(c(c1)c2ccc(cc2)CN3C(=O)C4(CCN(CC4)C(=O)C(CCC[NH+]=C(N)N)[NH3+])[NH+]=C3CCCC)C(=O)[O-]

Canonical_SMILES CCCCC1=[NH][C@]2(C(=O)N1Cc1ccc(cc1)c1ccccc1C(=O)O)CCN(CC2)C(=O)[C@H](CCC[NH]=C(N)N)[NH3+]

InChI 1/C31H41N7O4/c1-2-3-10-26-36-31(15-18-37(19-16-31)27(39)25(32)9-6-17-35-30(33)34)29(42)38(26)20-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28(40)41/h4-5,7-8,11-14,25H,2-3,6,9-10,15-20,32H2,1H3,(H,40,41)(H4,33,34,35)/p+2/fC31H43N7O4/h32,35-36H,33-34H2/q+2

InChI_3D 1S/C31H43N7O4/c1-2-3-10-26-36-31(15-18-37(19-16-31)27(39)25(32)9-6-17-35-30(33)34)29(42)38(26)20-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28(40)41/h4-5,7-8,11-14,25,35-36H,2-3,6,9-10,15-20,32-34H2,1H3,(H,40,41)/p+1/t25-/m0/s1

AuxInfo 1/1/N:23,26,27,1,2,28,3,6,29,25,7,8,4,5,18,19,30,20,21,24,12,9,10,11,31,14,16,15,13,17,22,38,36,37,33,32,35,34,41,40,42,39/E:(11,12)(13,14)(15,16)(18,19)(33,34)(40,41)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;s11;;;;;s18;s19;s13s18s19;;s12;s14;s23;s25s26;;s28;s28;s16s29;d14s22;d17s30;s13s14s24;s16s20s21;s17;s17;s31;d13;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s36;s37;s37;s38;s38;s32;s33;s38;/rC:8.9064,5.5071,0;9.8243,5.1103,0;8.1003,4.9153,0;6.9151,1.8871,0;5.8883,3.2856,0;9.9373,4.1115,0;6.1048,1.2922,0;5.078,2.6908,0;6.8027,2.8808,0;8.2133,3.9165,0;9.1324,3.5095,0;5.1822,1.691,0;2.6088,.8144,0;3.575,-.5016,0;9.2448,2.5158,0;-1,-.0014,0;-5.8292,-.6421,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.8228,-2.8366,0;4.3761,1.0992,0;4.3869,-1.0853,0;6.0108,-2.2528,0;5.1989,-1.6691,0;-3.2319,-.1385,0;-2.3665,.3627,0;-4.0972,-.6397,0;-1.5012,.8639,0;2.617,-.8182,0;-4.9625,-1.1409,0;3.57,.5074,0;;-6.6946,-1.1433,0;-5.8306,.3579,0;-2.0024,1.7293,0;2.2951,1.7639,0;8.4405,1.9216,0;-1.4988,-.8681,0;10.1616,2.1163,0;8.8502,6.004,0;10.2261,5.408,0;7.6423,5.1157,0;7.3731,1.6867,0;5.8343,3.7827,0;10.3963,3.9131,0;6.161,.7954,0;4.6208,2.8932,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;7.1146,-2.4306,0;6.5309,-3.2425,0;7.2287,-3.1284,0;4.672,.6962,0;4.0802,1.5022,0;4.6788,-.6794,0;4.0951,-1.4913,0;5.7189,-2.6588,0;6.3027,-1.8469,0;5.4907,-1.2631,0;4.907,-2.0751,0;-2.9813,-.5712,0;-3.4825,.2942,0;-2.6171,.7954,0;-2.1159,-.0699,0;-3.8466,-1.0724,0;-4.3478,-.207,0;-1.0685,1.1145,0;-7.1279,-.8939,0;-6.6939,-1.6433,0;-6.264,.6073,0;-5.398,.6085,0;-2.4351,1.4787,0;-1.5698,1.9799,0;2.4649,-1.2945,0;-4.9618,-1.6409,0;-2.253,2.1619,0;

Duplicates CHEMBL110974_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p7.sdf

Formula	C₃₁H₄₃N₇O₄
MW	577.73
InChIKey	ZRTZOFLISQZDAV-ADBXCAKTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.57
logP	3.1484
PSA	205.3
MR	177.356
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.51968
PM7_Total_Energy_ev	-6859.09507
PM7_Electronic_Energy_ev	-76728.60804
PM7_Dipole_Debye	26.63394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.025
PM7_LUMO_Energy_ev	-6.233
PM7_COSMO_Area_square_ang	551.4
PM7_COSMO_Volue_cubic_ang	705.45
PM7_Electron_Affinity_ev	6.233
PM7_Ionization_Energy_ev	13.025
PM7_Energy_Gap_ev	6.792
PM7_Global_Hardness_ev	3.396
PM7_Global_Softness_ev	0.2944640753828033
PM7_Chemical_Potential_ev	-9.629
PM7_Electronigativity_ev	9.629
PM7_Back_Donation_Energy_ev	-0.849
PM7_Electrophilicity_ev	13.651007214369846
OPENEYE_Name	2-[4-[[8-[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]-2-butyl-4-oxo-3,8-diaza-1-azoniaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoate
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3C(=O)C4(CCN(CC4)C(=O)C(CCC[NH+]=C(N)N)[NH3+])[NH+]=C3CCCC)C(=O)[O-]
Canonical_SMILES	CCCCC1=[NH][C@]2(C(=O)N1Cc1ccc(cc1)c1ccccc1C(=O)O)CCN(CC2)C(=O)[C@H](CCC[NH]=C(N)N)[NH3+]
InChI	1/C31H41N7O4/c1-2-3-10-26-36-31(15-18-37(19-16-31)27(39)25(32)9-6-17-35-30(33)34)29(42)38(26)20-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28(40)41/h4-5,7-8,11-14,25H,2-3,6,9-10,15-20,32H2,1H3,(H,40,41)(H4,33,34,35)/p+2/fC31H43N7O4/h32,35-36H,33-34H2/q+2
InChI_3D	1S/C31H43N7O4/c1-2-3-10-26-36-31(15-18-37(19-16-31)27(39)25(32)9-6-17-35-30(33)34)29(42)38(26)20-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28(40)41/h4-5,7-8,11-14,25,35-36H,2-3,6,9-10,15-20,32-34H2,1H3,(H,40,41)/p+1/t25-/m0/s1
AuxInfo	1/1/N:23,26,27,1,2,28,3,6,29,25,7,8,4,5,18,19,30,20,21,24,12,9,10,11,31,14,16,15,13,17,22,38,36,37,33,32,35,34,41,40,42,39/E:(11,12)(13,14)(15,16)(18,19)(33,34)(40,41)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;s11;;;;;s18;s19;s13s18s19;;s12;s14;s23;s25s26;;s28;s28;s16s29;d14s22;d17s30;s13s14s24;s16s20s21;s17;s17;s31;d13;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s36;s37;s37;s38;s38;s32;s33;s38;/rC:8.9064,5.5071,0;9.8243,5.1103,0;8.1003,4.9153,0;6.9151,1.8871,0;5.8883,3.2856,0;9.9373,4.1115,0;6.1048,1.2922,0;5.078,2.6908,0;6.8027,2.8808,0;8.2133,3.9165,0;9.1324,3.5095,0;5.1822,1.691,0;2.6088,.8144,0;3.575,-.5016,0;9.2448,2.5158,0;-1,-.0014,0;-5.8292,-.6421,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.8228,-2.8366,0;4.3761,1.0992,0;4.3869,-1.0853,0;6.0108,-2.2528,0;5.1989,-1.6691,0;-3.2319,-.1385,0;-2.3665,.3627,0;-4.0972,-.6397,0;-1.5012,.8639,0;2.617,-.8182,0;-4.9625,-1.1409,0;3.57,.5074,0;;-6.6946,-1.1433,0;-5.8306,.3579,0;-2.0024,1.7293,0;2.2951,1.7639,0;8.4405,1.9216,0;-1.4988,-.8681,0;10.1616,2.1163,0;8.8502,6.004,0;10.2261,5.408,0;7.6423,5.1157,0;7.3731,1.6867,0;5.8343,3.7827,0;10.3963,3.9131,0;6.161,.7954,0;4.6208,2.8932,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;7.1146,-2.4306,0;6.5309,-3.2425,0;7.2287,-3.1284,0;4.672,.6962,0;4.0802,1.5022,0;4.6788,-.6794,0;4.0951,-1.4913,0;5.7189,-2.6588,0;6.3027,-1.8469,0;5.4907,-1.2631,0;4.907,-2.0751,0;-2.9813,-.5712,0;-3.4825,.2942,0;-2.6171,.7954,0;-2.1159,-.0699,0;-3.8466,-1.0724,0;-4.3478,-.207,0;-1.0685,1.1145,0;-7.1279,-.8939,0;-6.6939,-1.6433,0;-6.264,.6073,0;-5.398,.6085,0;-2.4351,1.4787,0;-1.5698,1.9799,0;2.4649,-1.2945,0;-4.9618,-1.6409,0;-2.253,2.1619,0;
Duplicates	CHEMBL110974_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110974_s0_p7.sdf