CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107420_p0_t0 (7916)

Formula C₃₄H₃₄N₂O₂

MW 502.65

InChIKey JIODEYLJTASFJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 8

Number_Bonds 79

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.22

logP 6.5217

PSA 48.49

MR 157.052

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.12004

PM7_Total_Energy_ev -5596.65787

PM7_Electronic_Energy_ev -62184.94447

PM7_Dipole_Debye 4.2147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.863

PM7_LUMO_Energy_ev 0.262

PM7_COSMO_Area_square_ang 470.56

PM7_COSMO_Volue_cubic_ang 608.35

PM7_Electron_Affinity_ev -0.262

PM7_Ionization_Energy_ev 7.863

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -3.8005

PM7_Electronigativity_ev 3.8005

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 1.7776984923076924

OPENEYE_Name (1~{S},2~{S},13~{R},14~{R},24~{S},26~{E})-19-methoxy-24-methyl-26-(1-phenylethylidene)-4,24-diazaheptacyclo[12.7.3.2^{2,13}.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]hexacosa-3(11),5,7,9,16(21),17,19-heptaen-20-ol

SMILES c1ccc(cc1)C(=C2CC34Cc5c6ccccc6[nH]c5C2C37c8c(ccc(c8O)OC)CC4N(CC7)C)C

Canonical_SMILES COc1ccc2c(c1O)[C@@]13CCN([C@H](C2)[C@@]23Cc3c([C@H]1/C(=C(/c1ccccc1)C)/C2)[nH]c1c3cccc1)C

InChI 1/C34H34N2O2/c1-20(21-9-5-4-6-10-21)24-18-33-19-25-23-11-7-8-12-26(23)35-31(25)30(24)34(33)15-16-36(2)28(33)17-22-13-14-27(38-3)32(37)29(22)34/h4-14,28,30,35,37H,15-19H2,1-3H3

InChI_3D 1S/C34H34N2O2/c1-20(21-9-5-4-6-10-21)24-18-33-19-25-23-11-7-8-12-26(23)35-31(25)30(24)34(33)15-16-36(2)28(33)17-22-13-14-27(38-3)32(37)29(22)34/h4-14,28,30,35,37H,15-19H2,1-3H3/b24-20+/t28-,30-,33+,34+/m1/s1

AuxInfo 1/0/N:32,33,34,1,3,4,2,5,7,8,6,10,9,11,26,27,23,25,24,22,13,14,12,21,15,17,18,29,16,28,20,19,31,30,35,36,37,38/E:(5,6)(9,10)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;d6;d7s8;s9;s12;d14;d10s12;s11;s16d18;d15;;s13w21;s14;s15;s21;;s26;s20s21;s23;s16s26s28;s24s25s29s30;s22;;;s17s20;s27s29s33;s19;s18s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s37;/rC:;-2.252,4.5699,0;-.8675,.4975,0;.8675,.4975,0;-2.3565,3.5754,0;-1.3385,4.9767,0;-.8675,1.5027,0;.8675,1.5027,0;4.714,5.9637,0;-1.5475,2.9876,0;5.3831,5.2206,0;-.5294,4.3889,0;0,2.0104,0;3.7359,5.7558,0;.4487,4.5968,0;3.4268,4.8047,0;-.634,3.3944,0;5.0741,4.2695,0;4.096,4.0616,0;.9487,3.7308,0;.866,4.2604,0;0,3.7604,0;3.0667,6.4989,0;.9487,5.4628,0;.9706,5.2549,0;3.4268,4.8047,0;3.7359,5.7558,0;1.9487,3.7308,0;2.0886,6.291,0;2.4487,4.5968,0;1.9487,5.4628,0;-.866,4.2604,0;3.6075,8.1633,0;5.4342,2.5753,0;.2796,2.9876,0;3.0667,6.4989,0;3.787,3.1105,0;5.7433,3.5264,0;0,-.5,0;-2.6565,4.8638,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8133,3.3721,0;-1.2862,5.4739,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8685,6.4392,0;-1.5998,2.4904,0;5.8722,5.3245,0;3.4908,6.7639,0;2.8794,6.9625,0;1.0355,5.9552,0;.4789,5.6338,0;.9183,5.7522,0;.4706,5.2549,0;3.4443,4.305,0;3.922,4.7351,0;4.1773,5.521,0;4.0437,6.1498,0;2.1987,3.2978,0;1.754,6.6626,0;-1.116,3.8274,0;-1.299,4.5104,0;-.616,4.6934,0;4.083,8.0088,0;3.132,8.3178,0;3.762,8.6388,0;4.9587,2.7298,0;5.9098,2.4208,0;5.2797,2.0998,0;.3835,2.4986,0;3.2979,3.0066,0;

Duplicates CHEMBL107420_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p0_t0.sdf

Formula	C₃₄H₃₄N₂O₂
MW	502.65
InChIKey	JIODEYLJTASFJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	8
Number_Bonds	79
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.22
logP	6.5217
PSA	48.49
MR	157.052
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.12004
PM7_Total_Energy_ev	-5596.65787
PM7_Electronic_Energy_ev	-62184.94447
PM7_Dipole_Debye	4.2147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.863
PM7_LUMO_Energy_ev	0.262
PM7_COSMO_Area_square_ang	470.56
PM7_COSMO_Volue_cubic_ang	608.35
PM7_Electron_Affinity_ev	-0.262
PM7_Ionization_Energy_ev	7.863
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-3.8005
PM7_Electronigativity_ev	3.8005
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	1.7776984923076924
OPENEYE_Name	(1~{S},2~{S},13~{R},14~{R},24~{S},26~{E})-19-methoxy-24-methyl-26-(1-phenylethylidene)-4,24-diazaheptacyclo[12.7.3.2^{2,13}.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]hexacosa-3(11),5,7,9,16(21),17,19-heptaen-20-ol
SMILES	c1ccc(cc1)C(=C2CC34Cc5c6ccccc6[nH]c5C2C37c8c(ccc(c8O)OC)CC4N(CC7)C)C
Canonical_SMILES	COc1ccc2c(c1O)[C@@]13CCN([C@H](C2)[C@@]23Cc3c([C@H]1/C(=C(/c1ccccc1)C)/C2)[nH]c1c3cccc1)C
InChI	1/C34H34N2O2/c1-20(21-9-5-4-6-10-21)24-18-33-19-25-23-11-7-8-12-26(23)35-31(25)30(24)34(33)15-16-36(2)28(33)17-22-13-14-27(38-3)32(37)29(22)34/h4-14,28,30,35,37H,15-19H2,1-3H3
InChI_3D	1S/C34H34N2O2/c1-20(21-9-5-4-6-10-21)24-18-33-19-25-23-11-7-8-12-26(23)35-31(25)30(24)34(33)15-16-36(2)28(33)17-22-13-14-27(38-3)32(37)29(22)34/h4-14,28,30,35,37H,15-19H2,1-3H3/b24-20+/t28-,30-,33+,34+/m1/s1
AuxInfo	1/0/N:32,33,34,1,3,4,2,5,7,8,6,10,9,11,26,27,23,25,24,22,13,14,12,21,15,17,18,29,16,28,20,19,31,30,35,36,37,38/E:(5,6)(9,10)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;d6;d7s8;s9;s12;d14;d10s12;s11;s16d18;d15;;s13w21;s14;s15;s21;;s26;s20s21;s23;s16s26s28;s24s25s29s30;s22;;;s17s20;s27s29s33;s19;s18s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s37;/rC:;-2.252,4.5699,0;-.8675,.4975,0;.8675,.4975,0;-2.3565,3.5754,0;-1.3385,4.9767,0;-.8675,1.5027,0;.8675,1.5027,0;4.714,5.9637,0;-1.5475,2.9876,0;5.3831,5.2206,0;-.5294,4.3889,0;0,2.0104,0;3.7359,5.7558,0;.4487,4.5968,0;3.4268,4.8047,0;-.634,3.3944,0;5.0741,4.2695,0;4.096,4.0616,0;.9487,3.7308,0;.866,4.2604,0;0,3.7604,0;3.0667,6.4989,0;.9487,5.4628,0;.9706,5.2549,0;3.4268,4.8047,0;3.7359,5.7558,0;1.9487,3.7308,0;2.0886,6.291,0;2.4487,4.5968,0;1.9487,5.4628,0;-.866,4.2604,0;3.6075,8.1633,0;5.4342,2.5753,0;.2796,2.9876,0;3.0667,6.4989,0;3.787,3.1105,0;5.7433,3.5264,0;0,-.5,0;-2.6565,4.8638,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8133,3.3721,0;-1.2862,5.4739,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8685,6.4392,0;-1.5998,2.4904,0;5.8722,5.3245,0;3.4908,6.7639,0;2.8794,6.9625,0;1.0355,5.9552,0;.4789,5.6338,0;.9183,5.7522,0;.4706,5.2549,0;3.4443,4.305,0;3.922,4.7351,0;4.1773,5.521,0;4.0437,6.1498,0;2.1987,3.2978,0;1.754,6.6626,0;-1.116,3.8274,0;-1.299,4.5104,0;-.616,4.6934,0;4.083,8.0088,0;3.132,8.3178,0;3.762,8.6388,0;4.9587,2.7298,0;5.9098,2.4208,0;5.2797,2.0998,0;.3835,2.4986,0;3.2979,3.0066,0;
Duplicates	CHEMBL107420_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p0_t0.sdf