CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101935 (2087)

Formula C₂₉H₂₈N₂O₂

MW 436.55

InChIKey NNNAQZQJKTVKLR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 5.65

logP 6.3964

PSA 49.41

MR 136.36

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.71765

PM7_Total_Energy_ev -4902.67758

PM7_Electronic_Energy_ev -44927.71539

PM7_Dipole_Debye 6.56164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 445.68

PM7_COSMO_Volue_cubic_ang 538.06

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.7823866826745474

OPENEYE_Name ~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=CCCC5)CC3

Canonical_SMILES O=C(N1CC[C@]2(Cc3c1cccc3)CCCC=C2)c1ccc(cc1)NC(=O)c1ccccc1

InChI 1/C29H28N2O2/c32-27(22-9-3-1-4-10-22)30-25-15-13-23(14-16-25)28(33)31-20-19-29(17-7-2-8-18-29)21-24-11-5-6-12-26(24)31/h1,3-7,9-17H,2,8,18-21H2,(H,30,32)/f/h30H

InChI_3D 1S/C29H28N2O2/c32-27(22-9-3-1-4-10-22)30-25-15-13-23(14-16-25)28(33)31-20-19-29(17-7-2-8-18-29)21-24-11-5-6-12-26(24)31/h1,3-7,9-17H,2,8,18-21H2,(H,30,32)/t29-/m1/s1

AuxInfo 1/1/N:1,24,2,3,4,5,19,25,6,7,10,11,8,9,12,13,20,26,27,28,23,15,14,16,18,17,22,21,29,31,30,33,32/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;s8d9;d6s7;d10;d11s16;s12d13;;d19;s14;s15;s16;s19;s24;s25;;s27;s20s23s26s27;s17s21s28;s18s22;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.2123,11.7179,0;-.4792,11.0377,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0233,0;-1.7335,6.0233,0;-2.1679,11.4231,0;-.7017,10.0628,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;0,2.0104,0;-2.3904,10.4482,0;-1.6573,9.768,0;-.866,4.5104,0;-5.3103,10.4088,0;-4.3131,10.3341,0;-.866,8.2708,0;0,3.0104,0;-3.3792,10.2991,0;-5.8736,9.5826,0;-5.4397,8.6816,0;-4.4425,8.6069,0;-3.5139,8.5022,0;-2.5583,8.2075,0;-3.8792,9.4331,0;-1.7321,8.7708,0;-.866,3.5104,0;0,8.7708,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.101,12.2053,0;-.0014,11.1851,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,6.2739,0;-2.1662,6.2739,0;-2.5344,11.7632,0;-.3352,9.7227,0;.4352,4.7694,0;-2.1673,4.7694,0;-5.5272,10.8593,0;-4.0314,10.7472,0;-3.3418,10.7977,0;-3.857,10.4465,0;-6.2315,9.9317,0;-6.2796,9.2907,0;-5.921,8.5462,0;-5.3899,8.1841,0;-4.5659,8.1223,0;-3.9868,8.4012,0;-4.0083,8.4277,0;-3.5512,8.0036,0;-2.8083,7.7745,0;-2.1918,7.8674,0;-1.299,3.2604,0;

Duplicates CHEMBL101935

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101935.sdf

Formula	C₂₉H₂₈N₂O₂
MW	436.55
InChIKey	NNNAQZQJKTVKLR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	5.65
logP	6.3964
PSA	49.41
MR	136.36
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.71765
PM7_Total_Energy_ev	-4902.67758
PM7_Electronic_Energy_ev	-44927.71539
PM7_Dipole_Debye	6.56164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	445.68
PM7_COSMO_Volue_cubic_ang	538.06
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.7823866826745474
OPENEYE_Name	~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=CCCC5)CC3
Canonical_SMILES	O=C(N1CC[C@]2(Cc3c1cccc3)CCCC=C2)c1ccc(cc1)NC(=O)c1ccccc1
InChI	1/C29H28N2O2/c32-27(22-9-3-1-4-10-22)30-25-15-13-23(14-16-25)28(33)31-20-19-29(17-7-2-8-18-29)21-24-11-5-6-12-26(24)31/h1,3-7,9-17H,2,8,18-21H2,(H,30,32)/f/h30H
InChI_3D	1S/C29H28N2O2/c32-27(22-9-3-1-4-10-22)30-25-15-13-23(14-16-25)28(33)31-20-19-29(17-7-2-8-18-29)21-24-11-5-6-12-26(24)31/h1,3-7,9-17H,2,8,18-21H2,(H,30,32)/t29-/m1/s1
AuxInfo	1/1/N:1,24,2,3,4,5,19,25,6,7,10,11,8,9,12,13,20,26,27,28,23,15,14,16,18,17,22,21,29,31,30,33,32/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;s8d9;d6s7;d10;d11s16;s12d13;;d19;s14;s15;s16;s19;s24;s25;;s27;s20s23s26s27;s17s21s28;s18s22;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.2123,11.7179,0;-.4792,11.0377,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0233,0;-1.7335,6.0233,0;-2.1679,11.4231,0;-.7017,10.0628,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;0,2.0104,0;-2.3904,10.4482,0;-1.6573,9.768,0;-.866,4.5104,0;-5.3103,10.4088,0;-4.3131,10.3341,0;-.866,8.2708,0;0,3.0104,0;-3.3792,10.2991,0;-5.8736,9.5826,0;-5.4397,8.6816,0;-4.4425,8.6069,0;-3.5139,8.5022,0;-2.5583,8.2075,0;-3.8792,9.4331,0;-1.7321,8.7708,0;-.866,3.5104,0;0,8.7708,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.101,12.2053,0;-.0014,11.1851,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,6.2739,0;-2.1662,6.2739,0;-2.5344,11.7632,0;-.3352,9.7227,0;.4352,4.7694,0;-2.1673,4.7694,0;-5.5272,10.8593,0;-4.0314,10.7472,0;-3.3418,10.7977,0;-3.857,10.4465,0;-6.2315,9.9317,0;-6.2796,9.2907,0;-5.921,8.5462,0;-5.3899,8.1841,0;-4.5659,8.1223,0;-3.9868,8.4012,0;-4.0083,8.4277,0;-3.5512,8.0036,0;-2.8083,7.7745,0;-2.1918,7.8674,0;-1.299,3.2604,0;
Duplicates	CHEMBL101935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101935.sdf