CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112208_p0 (13369)

Formula C₃₂H₄₁N₅O₃

MW 543.71

InChIKey AMJJPIQMPUVCBS-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.37

logP 5.4932

PSA 83.46

MR 162.812

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.50177

PM7_Total_Energy_ev -6299.38179

PM7_Electronic_Energy_ev -67026.7197

PM7_Dipole_Debye 3.81804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 557.16

PM7_COSMO_Volue_cubic_ang 702.75

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 2.9237608637339054

OPENEYE_Name 11-[2-[6-(diethylamino)hexyl-[(2-methoxyphenyl)methyl]amino]acetyl]-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one

SMILES c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)CN(Cc4ccccc4OC)CCCCCCN(CC)CC

Canonical_SMILES CCN(CCCCCCN(CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)Cc1ccccc1OC)CC

InChI 1/C32H41N5O3/c1-4-35(5-2)21-12-6-7-13-22-36(23-25-15-8-11-19-29(25)40-3)24-30(38)37-28-18-10-9-16-26(28)32(39)34-27-17-14-20-33-31(27)37/h8-11,14-20H,4-7,12-13,21-24H2,1-3H3,(H,34,39)/f/h34H

InChI_3D 1S/C32H41N5O3/c1-4-35(5-2)21-12-6-7-13-22-36(23-25-15-8-11-19-29(25)40-3)24-30(38)37-28-18-10-9-16-26(28)32(39)34-27-17-14-20-33-31(27)37/h8-11,14-20H,4-7,12-13,21-24H2,1-3H3,(H,34,39)

AuxInfo 1/1/N:20,21,22,29,30,26,25,2,1,3,4,28,27,5,7,6,9,8,10,11,32,31,23,24,13,12,15,14,16,19,17,18,33,34,37,36,35,39,38,40/E:(1,2)(4,5)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;d5;s4;s5;d6;d7;d8s12;s9;d10s13;d15;s12;;;;;s13;s19;;s25;s25;s26;s20;s21;s27;s28;d11s17;s15s18;s14s17s19;s23s24s31;s29s30s32;d18;d19;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;/rC:;-.1851,-7.2968,0;-.2102,-.9833,0;-1.046,-7.8056,0;-5.6612,-.0428,0;-.7466,.6767,0;-.1895,-6.2968,0;-1.1671,-1.29,0;-4.9235,.647,0;-1.9202,-7.3094,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-1.0637,-5.8006,0;-1.9095,-.62,0;-3.9613,.3569,0;-1.9335,-6.3044,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8089,-2.8082,0;6.7107,-1.2664,0;4.9655,1.726,0;-3.6655,-6.3171,0;-1.0681,-4.8006,0;-1.9407,-3.3044,0;1.519,-2.2892,0;2.3828,-1.7854,0;.6551,-2.793,0;3.2466,-1.2816,0;5.8425,-.7702,0;4.9699,.726,0;-.2087,-3.2968,0;4.1104,-.7778,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-1.0725,-3.8006,0;4.9743,-.274,0;-1.8947,2.0529,0;-3.6727,-3.312,0;-2.8032,-5.8107,0;.4759,.1535,0;.2497,-7.5436,0;.1605,-1.3188,0;-1.0416,-8.3056,0;-6.1397,.1021,0;-.6427,1.1658,0;.242,-6.0442,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-2.3506,-7.5639,0;-5.7945,-1.3686,0;6.9588,-.8323,0;6.4626,-1.7005,0;7.1448,-1.5145,0;5.4655,1.7282,0;4.4655,1.7238,0;4.9633,2.226,0;-3.4123,-6.7483,0;-3.9187,-5.8859,0;-4.0967,-6.5703,0;-1.5681,-4.8028,0;-.5681,-4.7984,0;-1.6926,-2.8703,0;-2.1888,-3.7385,0;1.2671,-1.8573,0;1.7709,-2.7211,0;2.6347,-2.2173,0;2.1309,-1.3535,0;.4032,-2.3611,0;.907,-3.2249,0;3.4985,-1.7135,0;2.9947,-.8497,0;6.0906,-.3361,0;5.5944,-1.2043,0;4.4699,.7238,0;5.4699,.7282,0;-.4606,-2.8649,0;.0432,-3.7287,0;4.3623,-1.2097,0;3.8585,-.3459,0;-3.5498,1.6003,0;

Duplicates CHEMBL112208_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p0.sdf

Formula	C₃₂H₄₁N₅O₃
MW	543.71
InChIKey	AMJJPIQMPUVCBS-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.37
logP	5.4932
PSA	83.46
MR	162.812
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.50177
PM7_Total_Energy_ev	-6299.38179
PM7_Electronic_Energy_ev	-67026.7197
PM7_Dipole_Debye	3.81804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	557.16
PM7_COSMO_Volue_cubic_ang	702.75
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	2.9237608637339054
OPENEYE_Name	11-[2-[6-(diethylamino)hexyl-[(2-methoxyphenyl)methyl]amino]acetyl]-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)CN(Cc4ccccc4OC)CCCCCCN(CC)CC
Canonical_SMILES	CCN(CCCCCCN(CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)Cc1ccccc1OC)CC
InChI	1/C32H41N5O3/c1-4-35(5-2)21-12-6-7-13-22-36(23-25-15-8-11-19-29(25)40-3)24-30(38)37-28-18-10-9-16-26(28)32(39)34-27-17-14-20-33-31(27)37/h8-11,14-20H,4-7,12-13,21-24H2,1-3H3,(H,34,39)/f/h34H
InChI_3D	1S/C32H41N5O3/c1-4-35(5-2)21-12-6-7-13-22-36(23-25-15-8-11-19-29(25)40-3)24-30(38)37-28-18-10-9-16-26(28)32(39)34-27-17-14-20-33-31(27)37/h8-11,14-20H,4-7,12-13,21-24H2,1-3H3,(H,34,39)
AuxInfo	1/1/N:20,21,22,29,30,26,25,2,1,3,4,28,27,5,7,6,9,8,10,11,32,31,23,24,13,12,15,14,16,19,17,18,33,34,37,36,35,39,38,40/E:(1,2)(4,5)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;d5;s4;s5;d6;d7;d8s12;s9;d10s13;d15;s12;;;;;s13;s19;;s25;s25;s26;s20;s21;s27;s28;d11s17;s15s18;s14s17s19;s23s24s31;s29s30s32;d18;d19;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;/rC:;-.1851,-7.2968,0;-.2102,-.9833,0;-1.046,-7.8056,0;-5.6612,-.0428,0;-.7466,.6767,0;-.1895,-6.2968,0;-1.1671,-1.29,0;-4.9235,.647,0;-1.9202,-7.3094,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-1.0637,-5.8006,0;-1.9095,-.62,0;-3.9613,.3569,0;-1.9335,-6.3044,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8089,-2.8082,0;6.7107,-1.2664,0;4.9655,1.726,0;-3.6655,-6.3171,0;-1.0681,-4.8006,0;-1.9407,-3.3044,0;1.519,-2.2892,0;2.3828,-1.7854,0;.6551,-2.793,0;3.2466,-1.2816,0;5.8425,-.7702,0;4.9699,.726,0;-.2087,-3.2968,0;4.1104,-.7778,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-1.0725,-3.8006,0;4.9743,-.274,0;-1.8947,2.0529,0;-3.6727,-3.312,0;-2.8032,-5.8107,0;.4759,.1535,0;.2497,-7.5436,0;.1605,-1.3188,0;-1.0416,-8.3056,0;-6.1397,.1021,0;-.6427,1.1658,0;.242,-6.0442,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-2.3506,-7.5639,0;-5.7945,-1.3686,0;6.9588,-.8323,0;6.4626,-1.7005,0;7.1448,-1.5145,0;5.4655,1.7282,0;4.4655,1.7238,0;4.9633,2.226,0;-3.4123,-6.7483,0;-3.9187,-5.8859,0;-4.0967,-6.5703,0;-1.5681,-4.8028,0;-.5681,-4.7984,0;-1.6926,-2.8703,0;-2.1888,-3.7385,0;1.2671,-1.8573,0;1.7709,-2.7211,0;2.6347,-2.2173,0;2.1309,-1.3535,0;.4032,-2.3611,0;.907,-3.2249,0;3.4985,-1.7135,0;2.9947,-.8497,0;6.0906,-.3361,0;5.5944,-1.2043,0;4.4699,.7238,0;5.4699,.7282,0;-.4606,-2.8649,0;.0432,-3.7287,0;4.3623,-1.2097,0;3.8585,-.3459,0;-3.5498,1.6003,0;
Duplicates	CHEMBL112208_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p0.sdf