CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101576_s0_p0 (1670)

Formula C₃₇H₄₁N₃O₆

MW 623.75

InChIKey PDHKIALHJPYYOB-ZZPFTVCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

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 5.25

logP 6.5994

PSA 100.57

MR 186.207

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.03813

PM7_Total_Energy_ev -7427.09913

PM7_Electronic_Energy_ev -82765.46132

PM7_Dipole_Debye 2.85489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.038

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 589.28

PM7_COSMO_Volue_cubic_ang 782.33

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.038

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 2.4768741970021413

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

SMILES c1ccc(cc1)C(CCN2CCN(CC2)c3ccccc3OC)Oc4ccc(cc4)NC(=O)c5ccccc5OCCCC(=O)O

Canonical_SMILES COc1ccccc1N1CCN(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/h38,41H

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)/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:31,1,3,4,2,5,6,7,33,9,10,8,11,14,15,32,12,13,16,17,34,35,29,30,27,28,36,19,21,22,18,20,37,23,24,26,25,40,39,38,43,42,41,44,45,46/E:(3,4)(10,11)(17,18)(19,20)(23,24)(25,26)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;/rC:4.8778,3.5126,0;-4.8564,8.3876,0;4.3803,4.3801,0;4.3803,2.6451,0;1.7395,-2.9977,0;-4.8622,9.3876,0;.8763,-3.5027,0;-3.9903,7.8876,0;3.3751,4.3801,0;3.3751,2.6451,0;1.7394,-1.9976,0;-1.3921,5.3928,0;-.5246,6.8953,0;-3.9932,9.8928,0;.0043,-3.0027,0;-.5216,4.8902,0;.3459,6.3927,0;-3.1213,8.3928,0;2.8674,3.5126,0;.8674,-1.4976,0;-1.3892,6.3928,0;.3519,5.3876,0;-3.1183,9.3979,0;-.0046,-1.9976,0;-2.2552,7.8928,0;-2.2655,13.9005,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-2.2626,12.9005,0;-2.2596,11.9005,0;.8674,3.5126,0;.8674,2.5126,0;-2.2567,10.9005,0;1.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-2.2552,6.8928,0;-1.3892,8.3928,0;-1.401,14.403,0;-3.133,14.3979,0;-.8721,-1.5002,0;-2.2537,9.9005,0;1.8674,4.5126,0;5.3778,3.5126,0;-5.2886,8.1363,0;4.6309,4.8127,0;4.6309,2.2125,0;2.1732,-3.2464,0;-5.2963,9.6357,0;.8785,-4.0027,0;-3.9895,7.3876,0;3.1264,4.8138,0;3.1264,2.2114,0;2.172,-1.747,0;-1.8255,5.1434,0;-.5253,7.3953,0;-3.9961,10.3928,0;-.4272,-3.2553,0;-.5231,4.3902,0;.7782,6.644,0;-.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;-1.7626,12.902,0;-2.7626,12.899,0;-1.7596,11.902,0;-2.7596,11.899,0;.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.7567,10.902,0;-2.7567,10.899,0;1.8674,3.0126,0;-2.6882,6.6428,0;-3.1345,14.8979,0;

Duplicates CHEMBL101576_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p0.sdf

Formula	C₃₇H₄₁N₃O₆
MW	623.75
InChIKey	PDHKIALHJPYYOB-ZZPFTVCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
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	5.25
logP	6.5994
PSA	100.57
MR	186.207
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.03813
PM7_Total_Energy_ev	-7427.09913
PM7_Electronic_Energy_ev	-82765.46132
PM7_Dipole_Debye	2.85489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.038
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	589.28
PM7_COSMO_Volue_cubic_ang	782.33
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.038
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	2.4768741970021413
OPENEYE_Name	4-[2-[[4-[(1~{S})-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenyl-propoxy]phenyl]carbamoyl]phenoxy]butanoic acid
SMILES	c1ccc(cc1)C(CCN2CCN(CC2)c3ccccc3OC)Oc4ccc(cc4)NC(=O)c5ccccc5OCCCC(=O)O
Canonical_SMILES	COc1ccccc1N1CCN(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/h38,41H
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)/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:31,1,3,4,2,5,6,7,33,9,10,8,11,14,15,32,12,13,16,17,34,35,29,30,27,28,36,19,21,22,18,20,37,23,24,26,25,40,39,38,43,42,41,44,45,46/E:(3,4)(10,11)(17,18)(19,20)(23,24)(25,26)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;/rC:4.8778,3.5126,0;-4.8564,8.3876,0;4.3803,4.3801,0;4.3803,2.6451,0;1.7395,-2.9977,0;-4.8622,9.3876,0;.8763,-3.5027,0;-3.9903,7.8876,0;3.3751,4.3801,0;3.3751,2.6451,0;1.7394,-1.9976,0;-1.3921,5.3928,0;-.5246,6.8953,0;-3.9932,9.8928,0;.0043,-3.0027,0;-.5216,4.8902,0;.3459,6.3927,0;-3.1213,8.3928,0;2.8674,3.5126,0;.8674,-1.4976,0;-1.3892,6.3928,0;.3519,5.3876,0;-3.1183,9.3979,0;-.0046,-1.9976,0;-2.2552,7.8928,0;-2.2655,13.9005,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-2.2626,12.9005,0;-2.2596,11.9005,0;.8674,3.5126,0;.8674,2.5126,0;-2.2567,10.9005,0;1.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-2.2552,6.8928,0;-1.3892,8.3928,0;-1.401,14.403,0;-3.133,14.3979,0;-.8721,-1.5002,0;-2.2537,9.9005,0;1.8674,4.5126,0;5.3778,3.5126,0;-5.2886,8.1363,0;4.6309,4.8127,0;4.6309,2.2125,0;2.1732,-3.2464,0;-5.2963,9.6357,0;.8785,-4.0027,0;-3.9895,7.3876,0;3.1264,4.8138,0;3.1264,2.2114,0;2.172,-1.747,0;-1.8255,5.1434,0;-.5253,7.3953,0;-3.9961,10.3928,0;-.4272,-3.2553,0;-.5231,4.3902,0;.7782,6.644,0;-.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;-1.7626,12.902,0;-2.7626,12.899,0;-1.7596,11.902,0;-2.7596,11.899,0;.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.7567,10.902,0;-2.7567,10.899,0;1.8674,3.0126,0;-2.6882,6.6428,0;-3.1345,14.8979,0;
Duplicates	CHEMBL101576_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101576_s0_p0.sdf