CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111794_s0 (12886)

Formula C₃₂H₃₁N₃O₄

MW 521.61

InChIKey PZSNTVKADRVBTF-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.36

logP 6.101

PSA 84.32

MR 158.449

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.77639

PM7_Total_Energy_ev -6086.19202

PM7_Electronic_Energy_ev -61331.52702

PM7_Dipole_Debye 5.23262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.108

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 482.91

PM7_COSMO_Volue_cubic_ang 634.55

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.108

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 2.483129600211808

OPENEYE_Name 2-[2-[hydroxy-[(1~{R})-1-[4-(4-phenylpiperazin-1-yl)phenyl]ethyl]carbamoyl]phenyl]benzoic acid

SMILES c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)C(C)N(C(=O)c4ccccc4c5ccccc5C(=O)O)O

Canonical_SMILES C[C@@H](N(C(=O)c1ccccc1c1ccccc1C(=O)O)O)c1ccc(cc1)N1CCN(CC1)c1ccccc1

InChI 1/C32H31N3O4/c1-23(24-15-17-26(18-16-24)34-21-19-33(20-22-34)25-9-3-2-4-10-25)35(39)31(36)29-13-7-5-11-27(29)28-12-6-8-14-30(28)32(37)38/h2-18,23,39H,19-22H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C32H31N3O4/c1-23(24-15-17-26(18-16-24)34-21-19-33(20-22-34)25-9-3-2-4-10-25)35(39)31(36)29-13-7-5-11-27(29)28-12-6-8-14-30(28)32(37)38/h2-18,23,39H,19-22H2,1H3,(H,37,38)/t23-/m1/s1

AuxInfo 1/1/N:31,1,6,7,2,3,4,5,14,15,8,9,10,11,12,13,16,17,27,28,29,30,32,22,23,24,18,19,20,21,25,26,33,34,35,36,37,38,39/E:(3,4)(9,10)(15,16)(17,18)(19,20)(21,22)(37,38)/F:31,1,6,7,2,3,4,5,14,15,8,9,10,11,12,13,16,17,27,28,29,30,32,22,23,24,18,19,20,21,25,26,33,34,35,36,38,37,39/E:(3,4)(9,10)(15,16)(17,18)(19,20)(21,22)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;;;s6;d7;d12;s13;d8;d9s18;d10s18;d11s19;s12d13;d14s15;s16d17;s20;s21;;;s27;s28;;s22s31;s23s27s28;s24s29s30;s25s32;d25;d26;s26;s35;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;s38;s39;/rC:.8674,-3.508,0;.0014,11.5334,0;-3.2517,7.6575,0;.8689,11.0359,0;-4.1192,8.155,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.8661,11.0359,0;-2.3842,8.155,0;.8689,10.0307,0;-4.1192,9.1602,0;1.7349,4.0255,0;-.0001,4.0255,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,3.0203,0;-.0001,3.0203,0;-.8661,10.0307,0;-2.3842,9.1602,0;.0014,9.523,0;-3.2517,9.6679,0;.8674,4.523,0;.8674,-1.4976,0;.8674,2.5126,0;.0014,7.773,0;-3.2517,10.6679,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,6.273,0;.8674,6.273,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;-.8646,7.273,0;-2.3857,11.1679,0;-4.1178,11.1679,0;1.7334,7.773,0;.8674,-4.008,0;.0014,12.0334,0;-3.2517,7.1575,0;1.3015,11.2865,0;-4.5519,7.9043,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.2988,11.2865,0;-1.9516,7.9043,0;1.3026,9.782,0;-4.553,9.4089,0;2.1675,4.2761,0;-.4327,4.2761,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.1686,2.7716,0;-.4338,2.7716,0;-.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;1.8674,5.773,0;1.8674,6.773,0;2.3674,6.273,0;.3674,6.273,0;-4.1178,11.6679,0;1.7334,8.273,0;

Duplicates CHEMBL111794_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111794_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111794_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111794_s0.sdf

Formula	C₃₂H₃₁N₃O₄
MW	521.61
InChIKey	PZSNTVKADRVBTF-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.36
logP	6.101
PSA	84.32
MR	158.449
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.77639
PM7_Total_Energy_ev	-6086.19202
PM7_Electronic_Energy_ev	-61331.52702
PM7_Dipole_Debye	5.23262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.108
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	482.91
PM7_COSMO_Volue_cubic_ang	634.55
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.108
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	2.483129600211808
OPENEYE_Name	2-[2-[hydroxy-[(1~{R})-1-[4-(4-phenylpiperazin-1-yl)phenyl]ethyl]carbamoyl]phenyl]benzoic acid
SMILES	c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)C(C)N(C(=O)c4ccccc4c5ccccc5C(=O)O)O
Canonical_SMILES	C[C@@H](N(C(=O)c1ccccc1c1ccccc1C(=O)O)O)c1ccc(cc1)N1CCN(CC1)c1ccccc1
InChI	1/C32H31N3O4/c1-23(24-15-17-26(18-16-24)34-21-19-33(20-22-34)25-9-3-2-4-10-25)35(39)31(36)29-13-7-5-11-27(29)28-12-6-8-14-30(28)32(37)38/h2-18,23,39H,19-22H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C32H31N3O4/c1-23(24-15-17-26(18-16-24)34-21-19-33(20-22-34)25-9-3-2-4-10-25)35(39)31(36)29-13-7-5-11-27(29)28-12-6-8-14-30(28)32(37)38/h2-18,23,39H,19-22H2,1H3,(H,37,38)/t23-/m1/s1
AuxInfo	1/1/N:31,1,6,7,2,3,4,5,14,15,8,9,10,11,12,13,16,17,27,28,29,30,32,22,23,24,18,19,20,21,25,26,33,34,35,36,37,38,39/E:(3,4)(9,10)(15,16)(17,18)(19,20)(21,22)(37,38)/F:31,1,6,7,2,3,4,5,14,15,8,9,10,11,12,13,16,17,27,28,29,30,32,22,23,24,18,19,20,21,25,26,33,34,35,36,38,37,39/E:(3,4)(9,10)(15,16)(17,18)(19,20)(21,22)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;;;s6;d7;d12;s13;d8;d9s18;d10s18;d11s19;s12d13;d14s15;s16d17;s20;s21;;;s27;s28;;s22s31;s23s27s28;s24s29s30;s25s32;d25;d26;s26;s35;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;s38;s39;/rC:.8674,-3.508,0;.0014,11.5334,0;-3.2517,7.6575,0;.8689,11.0359,0;-4.1192,8.155,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.8661,11.0359,0;-2.3842,8.155,0;.8689,10.0307,0;-4.1192,9.1602,0;1.7349,4.0255,0;-.0001,4.0255,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,3.0203,0;-.0001,3.0203,0;-.8661,10.0307,0;-2.3842,9.1602,0;.0014,9.523,0;-3.2517,9.6679,0;.8674,4.523,0;.8674,-1.4976,0;.8674,2.5126,0;.0014,7.773,0;-3.2517,10.6679,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,6.273,0;.8674,6.273,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;-.8646,7.273,0;-2.3857,11.1679,0;-4.1178,11.1679,0;1.7334,7.773,0;.8674,-4.008,0;.0014,12.0334,0;-3.2517,7.1575,0;1.3015,11.2865,0;-4.5519,7.9043,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.2988,11.2865,0;-1.9516,7.9043,0;1.3026,9.782,0;-4.553,9.4089,0;2.1675,4.2761,0;-.4327,4.2761,0;-.4338,-1.7566,0;2.1686,-1.7566,0;2.1686,2.7716,0;-.4338,2.7716,0;-.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;1.8674,5.773,0;1.8674,6.773,0;2.3674,6.273,0;.3674,6.273,0;-4.1178,11.6679,0;1.7334,8.273,0;
Duplicates	CHEMBL111794_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111794_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111794_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111794_s0.sdf