CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107976 (8535)

Formula C₂₅H₃₆ClNO₃

MW 434.02

InChIKey BWBSQGKADNFZID-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.37

logP 7.4079

PSA 55.4

MR 125.261

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.2592

PM7_Total_Energy_ev -4897.23628

PM7_Electronic_Energy_ev -44443.12664

PM7_Dipole_Debye 4.07702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 470.14

PM7_COSMO_Volue_cubic_ang 549.88

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.1171397413137205

OPENEYE_Name ~{N}-(7-chloro-4-oxo-chroman-8-yl)-1-decyl-cyclopentanecarboxamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C3(CCCC3)CCCCCCCCCC)Cl

Canonical_SMILES CCCCCCCCCCC1(CCCC1)C(=O)Nc1c(Cl)ccc2c1OCCC2=O

InChI 1/C25H36ClNO3/c1-2-3-4-5-6-7-8-9-15-25(16-10-11-17-25)24(29)27-22-20(26)13-12-19-21(28)14-18-30-23(19)22/h12-13H,2-11,14-18H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H36ClNO3/c1-2-3-4-5-6-7-8-9-15-25(16-10-11-17-25)24(29)27-22-20(26)13-12-19-21(28)14-18-30-23(19)22/h12-13H,2-11,14-18H2,1H3,(H,27,29)

AuxInfo 1/1/N:16,18,20,22,24,25,23,21,19,10,11,1,2,9,17,12,13,14,3,6,7,4,5,8,15,30,26,27,28,29/E:(10,11)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;;s10;s10;s11;s9;s8s12s13;;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s4s8;d7;d8;s5s14;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;1.4016,5.5725,0;.6581,6.2437,0;.9952,4.6573,0;-.2114,5.741,0;3.4774,1.0034,0;.0008,4.7635,0;-10.6876,3.6144,0;-1.7391,4.5764,0;-9.6933,3.7213,0;-2.7334,4.4695,0;-8.699,3.8282,0;-3.7277,4.3626,0;-7.7048,3.9351,0;-4.722,4.2558,0;-6.7105,4.042,0;-5.7162,4.1489,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;1.6957,5.9769,0;1.8347,5.3226,0;.3643,6.6482,0;1.0299,6.578,0;1.4707,4.5028,0;.8909,4.1683,0;-.6865,5.585,0;-.4157,6.1974,0;3.6497,1.4728,0;3.9696,.9156,0;-10.6341,3.1173,0;-10.741,4.1115,0;-11.1847,3.5609,0;-1.6857,4.0793,0;-1.7926,5.0736,0;-9.7468,4.2184,0;-9.6399,3.2242,0;-2.68,3.9724,0;-2.7869,4.9667,0;-8.7525,4.3253,0;-8.6456,3.331,0;-3.6742,3.8655,0;-3.7811,4.8598,0;-7.7582,4.4322,0;-7.6513,3.4379,0;-4.6685,3.7586,0;-4.7754,4.7529,0;-6.7639,4.5391,0;-6.657,3.5448,0;-5.6628,3.6517,0;-5.7697,4.646,0;1.3006,2.764,0;

Duplicates CHEMBL107976

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107976.sdf

Formula	C₂₅H₃₆ClNO₃
MW	434.02
InChIKey	BWBSQGKADNFZID-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.37
logP	7.4079
PSA	55.4
MR	125.261
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.2592
PM7_Total_Energy_ev	-4897.23628
PM7_Electronic_Energy_ev	-44443.12664
PM7_Dipole_Debye	4.07702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	470.14
PM7_COSMO_Volue_cubic_ang	549.88
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.1171397413137205
OPENEYE_Name	~{N}-(7-chloro-4-oxo-chroman-8-yl)-1-decyl-cyclopentanecarboxamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C3(CCCC3)CCCCCCCCCC)Cl
Canonical_SMILES	CCCCCCCCCCC1(CCCC1)C(=O)Nc1c(Cl)ccc2c1OCCC2=O
InChI	1/C25H36ClNO3/c1-2-3-4-5-6-7-8-9-15-25(16-10-11-17-25)24(29)27-22-20(26)13-12-19-21(28)14-18-30-23(19)22/h12-13H,2-11,14-18H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H36ClNO3/c1-2-3-4-5-6-7-8-9-15-25(16-10-11-17-25)24(29)27-22-20(26)13-12-19-21(28)14-18-30-23(19)22/h12-13H,2-11,14-18H2,1H3,(H,27,29)
AuxInfo	1/1/N:16,18,20,22,24,25,23,21,19,10,11,1,2,9,17,12,13,14,3,6,7,4,5,8,15,30,26,27,28,29/E:(10,11)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;;s10;s10;s11;s9;s8s12s13;;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s4s8;d7;d8;s5s14;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;1.4016,5.5725,0;.6581,6.2437,0;.9952,4.6573,0;-.2114,5.741,0;3.4774,1.0034,0;.0008,4.7635,0;-10.6876,3.6144,0;-1.7391,4.5764,0;-9.6933,3.7213,0;-2.7334,4.4695,0;-8.699,3.8282,0;-3.7277,4.3626,0;-7.7048,3.9351,0;-4.722,4.2558,0;-6.7105,4.042,0;-5.7162,4.1489,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;1.6957,5.9769,0;1.8347,5.3226,0;.3643,6.6482,0;1.0299,6.578,0;1.4707,4.5028,0;.8909,4.1683,0;-.6865,5.585,0;-.4157,6.1974,0;3.6497,1.4728,0;3.9696,.9156,0;-10.6341,3.1173,0;-10.741,4.1115,0;-11.1847,3.5609,0;-1.6857,4.0793,0;-1.7926,5.0736,0;-9.7468,4.2184,0;-9.6399,3.2242,0;-2.68,3.9724,0;-2.7869,4.9667,0;-8.7525,4.3253,0;-8.6456,3.331,0;-3.6742,3.8655,0;-3.7811,4.8598,0;-7.7582,4.4322,0;-7.6513,3.4379,0;-4.6685,3.7586,0;-4.7754,4.7529,0;-6.7639,4.5391,0;-6.657,3.5448,0;-5.6628,3.6517,0;-5.7697,4.646,0;1.3006,2.764,0;
Duplicates	CHEMBL107976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107976.sdf