CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36374_p0 (11802)

Formula C₂₇H₄₃N

MW 381.64

InChIKey INQCTYQIXKBOAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 7.2286

PSA 12.03

MR 126.842

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.56975

PM7_Total_Energy_ev -4084.40212

PM7_Electronic_Energy_ev -41324.77233

PM7_Dipole_Debye 1.11857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev 1.409

PM7_COSMO_Area_square_ang 421.82

PM7_COSMO_Volue_cubic_ang 527.61

PM7_Electron_Affinity_ev -1.409

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 10.171

PM7_Global_Hardness_ev 5.0855

PM7_Global_Softness_ev 0.19663749877101563

PM7_Chemical_Potential_ev -3.6765

PM7_Electronigativity_ev 3.6765

PM7_Back_Donation_Energy_ev -1.271375

PM7_Electrophilicity_ev 1.3289403450988104

OPENEYE_Name (2~{R},5~{S})-2-[(1~{S})-1-[(6~{a}~{S},6~{b}~{S},9~{S},11~{a}~{S},11~{b}~{R})-10,11~{b}-dimethyl-1,2,3,4,6,6~{a},6~{b},7,8,9,11,11~{a}-dodecahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidine

SMILES C1=C2CCCCC2(C3CC4=C(C(CCC4C3C1)C(C5CCC(CN5)C)C)C)C

Canonical_SMILES C[C@H]1CC[C@@H](NC1)[C@H]([C@@H]1CC[C@@H]2C(=C1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C

InChI 1/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3

InChI_3D 1S/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/t17-,19-,21+,22-,23-,25-,26+,27-/m0/s1

AuxInfo 1/0/N:24,23,26,25,8,9,6,12,1,5,11,10,13,14,7,15,20,4,27,2,17,16,18,3,19,21,22,28/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s6;s8;;s10;;s12;s9;;s3s10;s4s11;s5s16;s7s18;s12s15;s13;s2s14s19;s4;s20;s22;;s17s21s26;s15s21;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:-8.8967,-1.8727,0;-9.2409,-.9143,0;-5.9581,.2823,0;-5.3115,1.0596,0;-7.8984,-2.0454,0;-10.2286,-.7388,0;-6.9507,.4671,0;-10.5713,.2064,0;-9.9187,.9763,0;-4.6133,-.8409,0;-3.9645,-.0676,0;;-.8675,.4975,0;-8.9333,.7968,0;.8675,1.5027,0;-5.6062,-.6681,0;-4.3131,.8882,0;-7.251,-1.2689,0;-7.6017,-.3181,0;.8675,.4975,0;-.8675,1.5027,0;-8.5945,-.1441,0;-5.6576,1.9978,0;2.5912,.7997,0;-9.579,.0313,0;-2.7659,2.1799,0;-2.5903,1.1954,0;0,2.0104,0;-9.2183,-2.2556,0;-8.0679,-2.5158,0;-7.4646,-2.294,0;-10.7212,-.825,0;-10.2293,-1.2388,0;-6.7776,.9362,0;-7.3839,.7167,0;-10.8912,.5906,0;-11.0049,-.0426,0;-9.7452,1.4452,0;-10.3505,1.2285,0;-4.7836,-1.311,0;-4.1801,-1.0906,0;-3.643,-.4506,0;-3.5316,.1826,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4405,.8815,0;-8.9308,1.2967,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.2863,-.2838,0;-4.3147,1.3882,0;-7.7437,-1.1839,0;-7.1089,-.4024,0;1.0376,.0273,0;-1.0404,1.9719,0;-6.1267,1.8248,0;-5.1885,2.1709,0;-5.8307,2.4669,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-9.6667,-.4609,0;-9.4913,.5236,0;-10.0712,.119,0;-3.2581,2.0921,0;-2.2737,2.2677,0;-2.8537,2.6721,0;-2.5025,.7032,0;0,2.5104,0;

Duplicates ChEBI36374_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p0.sdf

Formula	C₂₇H₄₃N
MW	381.64
InChIKey	INQCTYQIXKBOAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	7.2286
PSA	12.03
MR	126.842
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.56975
PM7_Total_Energy_ev	-4084.40212
PM7_Electronic_Energy_ev	-41324.77233
PM7_Dipole_Debye	1.11857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	1.409
PM7_COSMO_Area_square_ang	421.82
PM7_COSMO_Volue_cubic_ang	527.61
PM7_Electron_Affinity_ev	-1.409
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	10.171
PM7_Global_Hardness_ev	5.0855
PM7_Global_Softness_ev	0.19663749877101563
PM7_Chemical_Potential_ev	-3.6765
PM7_Electronigativity_ev	3.6765
PM7_Back_Donation_Energy_ev	-1.271375
PM7_Electrophilicity_ev	1.3289403450988104
OPENEYE_Name	(2~{R},5~{S})-2-[(1~{S})-1-[(6~{a}~{S},6~{b}~{S},9~{S},11~{a}~{S},11~{b}~{R})-10,11~{b}-dimethyl-1,2,3,4,6,6~{a},6~{b},7,8,9,11,11~{a}-dodecahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidine
SMILES	C1=C2CCCCC2(C3CC4=C(C(CCC4C3C1)C(C5CCC(CN5)C)C)C)C
Canonical_SMILES	C[C@H]1CC[C@@H](NC1)[C@H]([C@@H]1CC[C@@H]2C(=C1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C
InChI	1/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3
InChI_3D	1S/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/t17-,19-,21+,22-,23-,25-,26+,27-/m0/s1
AuxInfo	1/0/N:24,23,26,25,8,9,6,12,1,5,11,10,13,14,7,15,20,4,27,2,17,16,18,3,19,21,22,28/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s6;s8;;s10;;s12;s9;;s3s10;s4s11;s5s16;s7s18;s12s15;s13;s2s14s19;s4;s20;s22;;s17s21s26;s15s21;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:-8.8967,-1.8727,0;-9.2409,-.9143,0;-5.9581,.2823,0;-5.3115,1.0596,0;-7.8984,-2.0454,0;-10.2286,-.7388,0;-6.9507,.4671,0;-10.5713,.2064,0;-9.9187,.9763,0;-4.6133,-.8409,0;-3.9645,-.0676,0;;-.8675,.4975,0;-8.9333,.7968,0;.8675,1.5027,0;-5.6062,-.6681,0;-4.3131,.8882,0;-7.251,-1.2689,0;-7.6017,-.3181,0;.8675,.4975,0;-.8675,1.5027,0;-8.5945,-.1441,0;-5.6576,1.9978,0;2.5912,.7997,0;-9.579,.0313,0;-2.7659,2.1799,0;-2.5903,1.1954,0;0,2.0104,0;-9.2183,-2.2556,0;-8.0679,-2.5158,0;-7.4646,-2.294,0;-10.7212,-.825,0;-10.2293,-1.2388,0;-6.7776,.9362,0;-7.3839,.7167,0;-10.8912,.5906,0;-11.0049,-.0426,0;-9.7452,1.4452,0;-10.3505,1.2285,0;-4.7836,-1.311,0;-4.1801,-1.0906,0;-3.643,-.4506,0;-3.5316,.1826,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4405,.8815,0;-8.9308,1.2967,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.2863,-.2838,0;-4.3147,1.3882,0;-7.7437,-1.1839,0;-7.1089,-.4024,0;1.0376,.0273,0;-1.0404,1.9719,0;-6.1267,1.8248,0;-5.1885,2.1709,0;-5.8307,2.4669,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-9.6667,-.4609,0;-9.4913,.5236,0;-10.0712,.119,0;-3.2581,2.0921,0;-2.2737,2.2677,0;-2.8537,2.6721,0;-2.5025,.7032,0;0,2.5104,0;
Duplicates	ChEBI36374_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36374_p0.sdf