CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107420_p7_t0 (7917)

Formula C₃₄H₃₅N₂O₂

MW 503.66

InChIKey JIODEYLJTASFJC-ZCHLELEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 8

Number_Bonds 80

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.22

logP 6.7359

PSA 49.69

MR 158.014

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.62457

PM7_Total_Energy_ev -5604.13577

PM7_Electronic_Energy_ev -62761.51718

PM7_Dipole_Debye 13.51031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.192

PM7_LUMO_Energy_ev -3.3

PM7_COSMO_Area_square_ang 473.08

PM7_COSMO_Volue_cubic_ang 613.44

PM7_Electron_Affinity_ev 3.3

PM7_Ionization_Energy_ev 10.192

PM7_Energy_Gap_ev 6.892

PM7_Global_Hardness_ev 3.446

PM7_Global_Softness_ev 0.2901915264074289

PM7_Chemical_Potential_ev -6.746

PM7_Electronigativity_ev 6.746

PM7_Back_Donation_Energy_ev -0.8615

PM7_Electrophilicity_ev 6.6030928612884505

OPENEYE_Name (1~{S},2~{S},13~{R},14~{R},24~{S},26~{E})-19-methoxy-24-methyl-26-(1-phenylethylidene)-4-aza-24-azoniaheptacyclo[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)CC4[NH+](CC7)C)C

Canonical_SMILES COc1ccc2c(c1O)[C@@]13CC[N@@H+]([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/p+1/fC34H35N2O2/h36H/q+1

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/p+1/b24-20+/t28-,30-,33+,34+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;-2.4112,8.1215,0;-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;-2.8748,8.3088,0;-1.9476,7.9342,0;-2.2239,8.5851,0;-4.9587,2.7298,0;-5.9098,2.4208,0;-5.2797,2.0998,0;-.3835,2.4986,0;-3.2979,3.0066,0;-3.4908,6.7639,0;

Duplicates CHEMBL107420_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p7_t0.sdf

Formula	C₃₄H₃₅N₂O₂
MW	503.66
InChIKey	JIODEYLJTASFJC-ZCHLELEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	8
Number_Bonds	80
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.22
logP	6.7359
PSA	49.69
MR	158.014
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.62457
PM7_Total_Energy_ev	-5604.13577
PM7_Electronic_Energy_ev	-62761.51718
PM7_Dipole_Debye	13.51031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.192
PM7_LUMO_Energy_ev	-3.3
PM7_COSMO_Area_square_ang	473.08
PM7_COSMO_Volue_cubic_ang	613.44
PM7_Electron_Affinity_ev	3.3
PM7_Ionization_Energy_ev	10.192
PM7_Energy_Gap_ev	6.892
PM7_Global_Hardness_ev	3.446
PM7_Global_Softness_ev	0.2901915264074289
PM7_Chemical_Potential_ev	-6.746
PM7_Electronigativity_ev	6.746
PM7_Back_Donation_Energy_ev	-0.8615
PM7_Electrophilicity_ev	6.6030928612884505
OPENEYE_Name	(1~{S},2~{S},13~{R},14~{R},24~{S},26~{E})-19-methoxy-24-methyl-26-(1-phenylethylidene)-4-aza-24-azoniaheptacyclo[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)CC4[NH+](CC7)C)C
Canonical_SMILES	COc1ccc2c(c1O)[C@@]13CC[N@@H+]([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/p+1/fC34H35N2O2/h36H/q+1
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/p+1/b24-20+/t28-,30-,33+,34+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;-2.4112,8.1215,0;-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;-2.8748,8.3088,0;-1.9476,7.9342,0;-2.2239,8.5851,0;-4.9587,2.7298,0;-5.9098,2.4208,0;-5.2797,2.0998,0;-.3835,2.4986,0;-3.2979,3.0066,0;-3.4908,6.7639,0;
Duplicates	CHEMBL107420_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107420_p7_t0.sdf