CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108256_s0_p7 (8824)

Formula C₃₀H₅₁NO₂

MW 457.74

InChIKey XMTFZSJHIAIMMS-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.49

logP 6.419

PSA 64.94

MR 140.191

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.98163

PM7_Total_Energy_ev -5147.52213

PM7_Electronic_Energy_ev -60391.52014

PM7_Dipole_Debye 41.21023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.889

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 431.68

PM7_COSMO_Volue_cubic_ang 607.79

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 5.889

PM7_Energy_Gap_ev 4.311

PM7_Global_Hardness_ev 2.1555

PM7_Global_Softness_ev 0.4639294827186268

PM7_Chemical_Potential_ev -3.7335

PM7_Electronigativity_ev 3.7335

PM7_Back_Donation_Energy_ev -0.538875

PM7_Electrophilicity_ev 3.2333616910229646

OPENEYE_Name (1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-azaniumyl-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylate

SMILES C(=O)(C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)[NH3+])C)C(C)C)[O-]

Canonical_SMILES CC([C@@H]1CC[C@@]2([C@@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)[NH3+])C(=O)O)C

InChI 1/C30H51NO2/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24H,8-17,31H2,1-7H3,(H,32,33)/f/h31H

InChI_3D 1S/C30H51NO2/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24H,8-17,31H2,1-7H3,(H,32,33)/p+1/t19-,20+,21+,22+,23-,24-,27-,28+,29+,30+/m0/s1

AuxInfo 1/1/N:28,29,26,27,24,23,25,2,3,5,4,6,10,9,7,11,8,30,16,12,14,13,17,15,1,22,20,19,21,18,31,32,33/E:(1,2)(3,4)(32,33)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s5;;s4;s6;s8;s2;s3;s4;s12;s5s15;s6;s1s7s8s15;s11s12;s10s13s14;s9s13s19;s14s17;s19;s20;s21;s22;s22;;;s16s28s29;s17;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s31;s31;/rC:;-2.683,-3.4472,0;-3.6775,-3.5517,0;-5.4409,-1.1246,0;.3274,-2.5982,0;-6.6611,-3.8653,0;.1195,-1.6201,0;-1.4628,-.7065,0;-4.4464,-1.0201,0;-5.6666,-3.7607,0;-2.4573,-.8111,0;-2.2763,-2.5336,0;-4.2653,-2.7427,0;-5.8476,-2.0382,0;-1.2817,-2.4291,0;-.5386,-3.0982,0;-7.2489,-3.0563,0;-.875,-1.5155,0;-2.864,-1.7246,0;-5.2598,-2.8472,0;-3.8586,-1.8291,0;-6.8421,-2.1427,0;-1.8695,-1.6201,0;-4.8531,-1.9337,0;-3.2708,-2.6381,0;-8.5401,-1.7193,0;-6.7201,-.397,0;-.319,-5.1018,0;1.0778,-5.323,0;.49,-4.514,0;-8.4645,-4.3151,0;1,0,0;-.5,.866,0;-2.1978,-3.5681,0;-2.7179,-3.9459,0;-3.5397,-4.0323,0;-4.1269,-3.7709,0;-5.926,-1.0037,0;-5.406,-.6259,0;.803,-2.4437,0;.5308,-3.055,0;-6.5233,-4.3459,0;-7.1105,-4.0845,0;.1195,-1.1201,0;.6168,-1.5678,0;-1.6006,-.2259,0;-1.0134,-.4873,0;-4.5842,-.5395,0;-3.997,-.8009,0;-5.1814,-3.8817,0;-5.7014,-4.2595,0;-2.9425,-.6901,0;-2.4224,-.3123,0;-1.9824,-2.9381,0;-4.4687,-3.1994,0;-6.051,-2.495,0;-.7927,-2.3251,0;-.9102,-3.4328,0;-7.6634,-2.7767,0;-1.8173,-2.1173,0;-1.9218,-1.1228,0;-1.3723,-1.5678,0;-5.3099,-1.7303,0;-4.3963,-2.137,0;-4.6497,-1.4769,0;-3.6753,-2.932,0;-2.8663,-2.3443,0;-2.9769,-3.0427,0;-8.6611,-2.2045,0;-8.4192,-1.2342,0;-9.0253,-1.5984,0;-7.2188,-.3621,0;-6.2213,-.4319,0;-6.6852,.1018,0;-.0251,-5.5063,0;-.6129,-4.6973,0;-.7235,-5.3957,0;.6733,-5.6169,0;1.4823,-5.0291,0;1.3717,-5.7275,0;.8945,-4.2201,0;-8.1049,-4.6624,0;-8.8242,-3.9678,0;-8.8119,-4.6748,0;

Duplicates CHEMBL108256_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108256_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108256_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108256_s0_p7.sdf

Formula	C₃₀H₅₁NO₂
MW	457.74
InChIKey	XMTFZSJHIAIMMS-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.49
logP	6.419
PSA	64.94
MR	140.191
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.98163
PM7_Total_Energy_ev	-5147.52213
PM7_Electronic_Energy_ev	-60391.52014
PM7_Dipole_Debye	41.21023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.889
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	431.68
PM7_COSMO_Volue_cubic_ang	607.79
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	5.889
PM7_Energy_Gap_ev	4.311
PM7_Global_Hardness_ev	2.1555
PM7_Global_Softness_ev	0.4639294827186268
PM7_Chemical_Potential_ev	-3.7335
PM7_Electronigativity_ev	3.7335
PM7_Back_Donation_Energy_ev	-0.538875
PM7_Electrophilicity_ev	3.2333616910229646
OPENEYE_Name	(1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-azaniumyl-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylate
SMILES	C(=O)(C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)[NH3+])C)C(C)C)[O-]
Canonical_SMILES	CC([C@@H]1CC[C@@]2([C@@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)[NH3+])C(=O)O)C
InChI	1/C30H51NO2/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24H,8-17,31H2,1-7H3,(H,32,33)/f/h31H
InChI_3D	1S/C30H51NO2/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24H,8-17,31H2,1-7H3,(H,32,33)/p+1/t19-,20+,21+,22+,23-,24-,27-,28+,29+,30+/m0/s1
AuxInfo	1/1/N:28,29,26,27,24,23,25,2,3,5,4,6,10,9,7,11,8,30,16,12,14,13,17,15,1,22,20,19,21,18,31,32,33/E:(1,2)(3,4)(32,33)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s5;;s4;s6;s8;s2;s3;s4;s12;s5s15;s6;s1s7s8s15;s11s12;s10s13s14;s9s13s19;s14s17;s19;s20;s21;s22;s22;;;s16s28s29;s17;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s31;s31;/rC:;-2.683,-3.4472,0;-3.6775,-3.5517,0;-5.4409,-1.1246,0;.3274,-2.5982,0;-6.6611,-3.8653,0;.1195,-1.6201,0;-1.4628,-.7065,0;-4.4464,-1.0201,0;-5.6666,-3.7607,0;-2.4573,-.8111,0;-2.2763,-2.5336,0;-4.2653,-2.7427,0;-5.8476,-2.0382,0;-1.2817,-2.4291,0;-.5386,-3.0982,0;-7.2489,-3.0563,0;-.875,-1.5155,0;-2.864,-1.7246,0;-5.2598,-2.8472,0;-3.8586,-1.8291,0;-6.8421,-2.1427,0;-1.8695,-1.6201,0;-4.8531,-1.9337,0;-3.2708,-2.6381,0;-8.5401,-1.7193,0;-6.7201,-.397,0;-.319,-5.1018,0;1.0778,-5.323,0;.49,-4.514,0;-8.4645,-4.3151,0;1,0,0;-.5,.866,0;-2.1978,-3.5681,0;-2.7179,-3.9459,0;-3.5397,-4.0323,0;-4.1269,-3.7709,0;-5.926,-1.0037,0;-5.406,-.6259,0;.803,-2.4437,0;.5308,-3.055,0;-6.5233,-4.3459,0;-7.1105,-4.0845,0;.1195,-1.1201,0;.6168,-1.5678,0;-1.6006,-.2259,0;-1.0134,-.4873,0;-4.5842,-.5395,0;-3.997,-.8009,0;-5.1814,-3.8817,0;-5.7014,-4.2595,0;-2.9425,-.6901,0;-2.4224,-.3123,0;-1.9824,-2.9381,0;-4.4687,-3.1994,0;-6.051,-2.495,0;-.7927,-2.3251,0;-.9102,-3.4328,0;-7.6634,-2.7767,0;-1.8173,-2.1173,0;-1.9218,-1.1228,0;-1.3723,-1.5678,0;-5.3099,-1.7303,0;-4.3963,-2.137,0;-4.6497,-1.4769,0;-3.6753,-2.932,0;-2.8663,-2.3443,0;-2.9769,-3.0427,0;-8.6611,-2.2045,0;-8.4192,-1.2342,0;-9.0253,-1.5984,0;-7.2188,-.3621,0;-6.2213,-.4319,0;-6.6852,.1018,0;-.0251,-5.5063,0;-.6129,-4.6973,0;-.7235,-5.3957,0;.6733,-5.6169,0;1.4823,-5.0291,0;1.3717,-5.7275,0;.8945,-4.2201,0;-8.1049,-4.6624,0;-8.8242,-3.9678,0;-8.8119,-4.6748,0;
Duplicates	CHEMBL108256_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108256_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108256_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108256_s0_p7.sdf