CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101576_s0_p7 (1671)

Formula C₃₇H₄₁N₃O₆

MW 623.75

InChIKey PDHKIALHJPYYOB-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.96

logP 6.8136

PSA 101.77

MR 187.17

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.3263

PM7_Total_Energy_ev -7426.44219

PM7_Electronic_Energy_ev -84872.46299

PM7_Dipole_Debye 7.49587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 566.43

PM7_COSMO_Volue_cubic_ang 765.12

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -4.2165

PM7_Electronigativity_ev 4.2165

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 2.282561593272564

OPENEYE_Name 4-[2-[[4-[(1~{S})-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-phenyl-propoxy]phenyl]carbamoyl]phenoxy]butanoate

SMILES c1ccc(cc1)C(CC[NH+]2CCN(CC2)c3ccccc3OC)Oc4ccc(cc4)NC(=O)c5ccccc5OCCCC(=O)[O-]

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CC[C@@H](c1ccccc1)Oc1ccc(cc1)NC(=O)c1ccccc1OCCCC(=O)O

InChI 1/C37H41N3O6/c1-44-35-15-8-6-13-32(35)40-25-23-39(24-26-40)22-21-33(28-10-3-2-4-11-28)46-30-19-17-29(18-20-30)38-37(43)31-12-5-7-14-34(31)45-27-9-16-36(41)42/h2-8,10-15,17-20,33H,9,16,21-27H2,1H3,(H,38,43)(H,41,42)/f/h38-39H

InChI_3D 1S/C37H41N3O6/c1-44-35-15-8-6-13-32(35)40-25-23-39(24-26-40)22-21-33(28-10-3-2-4-11-28)46-30-19-17-29(18-20-30)38-37(43)31-12-5-7-14-34(31)45-27-9-16-36(41)42/h2-8,10-15,17-20,33H,9,16,21-27H2,1H3,(H,38,43)(H,41,42)/p+1/t33-/m0/s1

AuxInfo 1/1/N:31,1,3,4,2,5,6,7,33,9,10,8,11,14,15,32,12,13,16,17,34,35,29,30,27,28,36,19,21,22,18,20,37,23,24,26,25,40,39,38,42,43,41,44,45,46/E:(3,4)(10,11)(17,18)(19,20)(23,24)(25,26)(41,42)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;;;s6;s7;d12;s13;d8;d9s10;d11;s12d13;s16d17;d14s18;d15s20;s18;;;;s27;s28;;s26;s32;;s34;s33;s19s34;s20s27s28;s29s30s35;s21s25;d25;d26;s26;s24s31;s23s36;s22s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;s39;/rC:-3.9715,1.0321,0;-1.3076,11.6252,0;-4.1499,2.0161,0;-3.0321,.6891,0;1.7395,-2.9977,0;-.3242,11.8065,0;.8763,-3.5027,0;-1.6478,10.6848,0;-3.3811,2.6637,0;-2.2633,1.3367,0;1.7394,-1.9976,0;-.3876,6.5095,0;-2.0191,7.0998,0;.3257,11.0397,0;.0043,-3.0027,0;-.7295,5.5643,0;-2.3611,6.1545,0;-.9979,9.918,0;-2.4339,2.3273,0;.8674,-1.4976,0;-1.0341,7.2724,0;-1.718,5.382,0;-.0079,10.0915,0;-.0046,-1.9976,0;-1.3381,8.9776,0;4.5745,10.0424,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;3.5905,9.8639,0;2.6066,9.6855,0;-.9043,3.6158,0;-.2601,2.851,0;1.6226,9.507,0;-1.6691,2.9716,0;.8674,-.4976,0;.8674,1.5126,0;-.6939,8.2128,0;-2.3226,8.8021,0;5.221,9.2795,0;4.9119,10.9837,0;-.8721,-1.5002,0;.6387,9.3286,0;-2.3134,3.7364,0;-4.3539,.7099,0;-1.6309,12.0067,0;-4.6203,2.1855,0;-2.945,.1968,0;2.1732,-3.2464,0;-.1561,12.2774,0;.8785,-4.0027,0;-2.1399,10.5963,0;-3.4703,3.1556,0;-1.7937,1.1652,0;2.172,-1.747,0;.1045,6.598,0;-2.3406,7.4826,0;.8174,11.1303,0;-.4272,-3.2553,0;-.4063,5.1828,0;-2.8535,6.0682,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;3.6797,9.372,0;3.5013,10.3559,0;2.6958,9.1935,0;2.5173,10.1775,0;-.5219,3.9379,0;-1.2265,3.9982,0;.1223,3.1731,0;-.6425,2.5289,0;1.7118,9.0151,0;1.5334,9.999,0;-1.347,2.5891,0;-.2016,8.3006,0;1.1895,1.895,0;

Duplicates CHEMBL101576_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p7.sdf

Formula	C₃₇H₄₁N₃O₆
MW	623.75
InChIKey	PDHKIALHJPYYOB-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.96
logP	6.8136
PSA	101.77
MR	187.17
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.3263
PM7_Total_Energy_ev	-7426.44219
PM7_Electronic_Energy_ev	-84872.46299
PM7_Dipole_Debye	7.49587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	566.43
PM7_COSMO_Volue_cubic_ang	765.12
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-4.2165
PM7_Electronigativity_ev	4.2165
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	2.282561593272564
OPENEYE_Name	4-[2-[[4-[(1~{S})-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-phenyl-propoxy]phenyl]carbamoyl]phenoxy]butanoate
SMILES	c1ccc(cc1)C(CC[NH+]2CCN(CC2)c3ccccc3OC)Oc4ccc(cc4)NC(=O)c5ccccc5OCCCC(=O)[O-]
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CC[C@@H](c1ccccc1)Oc1ccc(cc1)NC(=O)c1ccccc1OCCCC(=O)O
InChI	1/C37H41N3O6/c1-44-35-15-8-6-13-32(35)40-25-23-39(24-26-40)22-21-33(28-10-3-2-4-11-28)46-30-19-17-29(18-20-30)38-37(43)31-12-5-7-14-34(31)45-27-9-16-36(41)42/h2-8,10-15,17-20,33H,9,16,21-27H2,1H3,(H,38,43)(H,41,42)/f/h38-39H
InChI_3D	1S/C37H41N3O6/c1-44-35-15-8-6-13-32(35)40-25-23-39(24-26-40)22-21-33(28-10-3-2-4-11-28)46-30-19-17-29(18-20-30)38-37(43)31-12-5-7-14-34(31)45-27-9-16-36(41)42/h2-8,10-15,17-20,33H,9,16,21-27H2,1H3,(H,38,43)(H,41,42)/p+1/t33-/m0/s1
AuxInfo	1/1/N:31,1,3,4,2,5,6,7,33,9,10,8,11,14,15,32,12,13,16,17,34,35,29,30,27,28,36,19,21,22,18,20,37,23,24,26,25,40,39,38,42,43,41,44,45,46/E:(3,4)(10,11)(17,18)(19,20)(23,24)(25,26)(41,42)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;;;s6;s7;d12;s13;d8;d9s10;d11;s12d13;s16d17;d14s18;d15s20;s18;;;;s27;s28;;s26;s32;;s34;s33;s19s34;s20s27s28;s29s30s35;s21s25;d25;d26;s26;s24s31;s23s36;s22s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;s39;/rC:-3.9715,1.0321,0;-1.3076,11.6252,0;-4.1499,2.0161,0;-3.0321,.6891,0;1.7395,-2.9977,0;-.3242,11.8065,0;.8763,-3.5027,0;-1.6478,10.6848,0;-3.3811,2.6637,0;-2.2633,1.3367,0;1.7394,-1.9976,0;-.3876,6.5095,0;-2.0191,7.0998,0;.3257,11.0397,0;.0043,-3.0027,0;-.7295,5.5643,0;-2.3611,6.1545,0;-.9979,9.918,0;-2.4339,2.3273,0;.8674,-1.4976,0;-1.0341,7.2724,0;-1.718,5.382,0;-.0079,10.0915,0;-.0046,-1.9976,0;-1.3381,8.9776,0;4.5745,10.0424,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;3.5905,9.8639,0;2.6066,9.6855,0;-.9043,3.6158,0;-.2601,2.851,0;1.6226,9.507,0;-1.6691,2.9716,0;.8674,-.4976,0;.8674,1.5126,0;-.6939,8.2128,0;-2.3226,8.8021,0;5.221,9.2795,0;4.9119,10.9837,0;-.8721,-1.5002,0;.6387,9.3286,0;-2.3134,3.7364,0;-4.3539,.7099,0;-1.6309,12.0067,0;-4.6203,2.1855,0;-2.945,.1968,0;2.1732,-3.2464,0;-.1561,12.2774,0;.8785,-4.0027,0;-2.1399,10.5963,0;-3.4703,3.1556,0;-1.7937,1.1652,0;2.172,-1.747,0;.1045,6.598,0;-2.3406,7.4826,0;.8174,11.1303,0;-.4272,-3.2553,0;-.4063,5.1828,0;-2.8535,6.0682,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;3.6797,9.372,0;3.5013,10.3559,0;2.6958,9.1935,0;2.5173,10.1775,0;-.5219,3.9379,0;-1.2265,3.9982,0;.1223,3.1731,0;-.6425,2.5289,0;1.7118,9.0151,0;1.5334,9.999,0;-1.347,2.5891,0;-.2016,8.3006,0;1.1895,1.895,0;
Duplicates	CHEMBL101576_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p7.sdf